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root/freemol/trunk/smi23d/src/mengine/readprm.c
Revision: 3
Committed: Mon Jun 9 21:38:26 2008 UTC (12 years, 8 months ago) by tjod
File size: 117734 byte(s)
Log Message: 
test
Line User Rev File contents
1 tjod 3 #define EXTERN extern
2    
3     #include "pcwin.h"
4     #include "pcmod.h"
5     #include "pot.h"
6     #include "field.h"
7     #include "atom_k.h"
8     #include "pdb.h"
9    
10     #define MAXOPLS 600
11    
12     FILE * fopen_path ( char * , char * , char * ) ;
13     void zero_data(void);
14     void read_datafiles(char *);
15     void readpid(char *);
16     void readmmxdata(char *);
17     void torphase(int, float *, int *);
18     void read_parameterfile(char *);
19     void numeral(int, char *, int);
20     void message_alert(char *, char *);
21     int FetchRecord(FILE *, char *);
22     void read_added_const(void);
23     int check_dipoleconst(int,int,float);
24     int check_torsionconst(int,int,int,int,float,float,float,int,int,int);
25     int check_torsion4const(int,int,int,int,float,float,float,int,int,int);
26     int check_torsion5const(int,int,int,int,float,float,float,int,int,int);
27     int check_angleconst(int,int,int,float,float,float,float);
28     int check_angle5const(int,int,int,float,float,float,float);
29     int check_angle4const(int,int,int,float,float,float,float);
30     int check_angle3const(int,int,int,float,float,float,float);
31     int check_bondconst(int,int,float,float);
32     int check_bond5const(int,int,float,float);
33     int check_bond4const(int,int,float,float);
34     int check_bond3const(int,int,float,float);
35     int check_opbend(int,int,int,int,float);
36     int check_strbnd(int,int,int,float,float,float);
37     int check_vdwpr(int,int,float,float);
38    
39     EXTERN struct t_minim_control {
40     int type, method, field, added_const;
41     char added_path[256],added_name[256];
42     } minim_control;
43     EXTERN struct t_minim_values {
44     int iprint, ndc, nconst;
45     float dielc;
46     } minim_values;
47    
48     struct t_units {
49     double bndunit, cbnd, qbnd;
50     double angunit, cang, qang, pang, sang, aaunit;
51     double stbnunit, ureyunit, torsunit, storunit, v14scale;
52     double aterm, bterm, cterm, dielec, chgscale;
53     } units;
54    
55     struct t_bondk1 {
56     int use_ring3, use_ring4, use_ring5;
57     int nbnd, nbnd3, nbnd4, nbnd5, ndeloc;
58     char kb[MAXBONDCONST][7], kb3[MAXBOND3CONST][7],kb4[MAXBOND4CONST][7],kb5[MAXBOND5CONST][7];
59     char kbdel[MAXBONDDELOC][7];
60     float s[MAXBONDCONST], t[MAXBONDCONST];
61     float s3[MAXBOND3CONST], t3[MAXBOND3CONST];
62     float s4[MAXBOND4CONST], t4[MAXBOND4CONST];
63     float s5[MAXBOND5CONST], t5[MAXBOND5CONST];
64     float sdel[MAXBONDDELOC], tdel[MAXBONDDELOC];
65     } bondk1;
66    
67     struct t_electroneg {
68     int nelecti, nelectj;
69     int itype[200],ibond[200],iattach[200];
70     int jtype[200],jbond[200],jattach[200];
71     float icorr[200],jcorr[200];
72     } electroneg;
73    
74     struct t_piatomk {
75     int npiatom;
76     int kat[MAXPIATOM], qp[MAXPIATOM];
77     float q[MAXPIATOM], ion[MAXPIATOM], emz[MAXPIATOM], zor[MAXPIATOM], zz[MAXPIATOM];
78     float w1[MAXPIATOM], w2[MAXPIATOM], w3[MAXPIATOM];
79     } piatomk;
80    
81     struct t_bondpk {
82     int npibond,npibond44i,npibond45i,npibond46i,npibond55i,npibond56i,npibond66i;
83     int npibond44o,npibond45o,npibond46o,npibond55o,npibond56o,npibond66o;
84     int npibond40,npibond50,npibond60;
85     int use_pibond,use_pibond44i,use_pibond45i,use_pibond46i,use_pibond55i,use_pibond56i,use_pibond66i;
86     int use_pibond44o,use_pibond45o,use_pibond46o,use_pibond55o,use_pibond56o,use_pibond66o;
87     int use_pibond40,use_pibond50,use_pibond60;
88     char kb[MAXPIBONDCONST][7],kb44i[20][7],kb45i[20][7],kb46i[20][7],kb55i[20][7],kb56i[20][7],kb66i[20][7];
89     char kb44o[20][7],kb45o[20][7],kb46o[20][7],kb55o[20][7],kb56o[20][7],kb66o[20][7];
90     char kb40[20][7],kb50[20][7],kb60[20][7];
91     float bk[MAXPIBONDCONST], bl[MAXPIBONDCONST], bmom[MAXPIBONDCONST],sslop[MAXPIBONDCONST], tslop[MAXPIBONDCONST], tslop2[MAXPIBONDCONST];
92     float bk44i[20], bl44i[20], bmom44i[20],sslop44i[20], tslop44i[20], tslop244i[20];
93     float bk45i[20], bl45i[20], bmom45i[20],sslop45i[20], tslop45i[20], tslop245i[20];
94     float bk46i[20], bl46i[20], bmom46i[20],sslop46i[20], tslop46i[20], tslop246i[20];
95     float bk55i[20], bl55i[20], bmom55i[20],sslop55i[20], tslop55i[20], tslop255i[20];
96     float bk56i[20], bl56i[20], bmom56i[20],sslop56i[20], tslop56i[20], tslop256i[20];
97     float bk66i[20], bl66i[20], bmom66i[20],sslop66i[20], tslop66i[20], tslop266i[20];
98     float bk44o[20], bl44o[20], bmom44o[20],sslop44o[20], tslop44o[20], tslop244o[20];
99     float bk45o[20], bl45o[20], bmom45o[20],sslop45o[20], tslop45o[20], tslop245o[20];
100     float bk46o[20], bl46o[20], bmom46o[20],sslop46o[20], tslop46o[20], tslop246o[20];
101     float bk55o[20], bl55o[20], bmom55o[20],sslop55o[20], tslop55o[20], tslop255o[20];
102     float bk56o[20], bl56o[20], bmom56o[20],sslop56o[20], tslop56o[20], tslop256o[20];
103     float bk66o[20], bl66o[20], bmom66o[20],sslop66o[20], tslop66o[20], tslop266o[20];
104     float bk40[20], bl40[20], bmom40[20],sslop40[20], tslop40[20], tslop240[20];
105     float bk50[20], bl50[20], bmom50[20],sslop50[20], tslop50[20], tslop250[20];
106     float bk60[20], bl60[20], bmom60[20],sslop60[20], tslop60[20], tslop260[20];
107     } bondpk;
108    
109     struct t_picorrect {
110     float fudge1, fudge2, fudge3, fudge4, beta_fudgef,beta_fudgeh;
111     } picorrect;
112    
113     struct t_angk1 {
114     int use_ang3, use_ang4, use_ang5;
115     int nang, nang3, nang4, nang5;
116     int ndel, ndel3, ndel4;
117     char ktype[MAXANGCONST][10],ktype3[MAXANG3CONST][10],ktype4[MAXANG4CONST][10],ktype5[MAXANG5CONST][10];
118     char kdel[MAXANGDEL][10],kdel3[MAXANG3DEL][10],kdel4[MAXANG4DEL][10];
119     float con[MAXANGCONST], ang[MAXANGCONST][3];
120     float con3[MAXANG3CONST], ang3[MAXANG3CONST][3];
121     float con4[MAXANG4CONST], ang4[MAXANG4CONST][3];
122     float con5[MAXANG5CONST], ang5[MAXANG5CONST][3];
123     float condel[MAXANGDEL], angdel[MAXANGDEL][3];
124     float condel3[MAXANG3DEL], angdel3[MAXANG3DEL][3];
125     float condel4[MAXANG4DEL], angdel4[MAXANG4DEL][3];
126     } angk1;
127    
128     struct t_angkp1 {
129     int npiang;
130     char kpa[MAXPIANGCONST][10];
131     float pacon[MAXPIANGCONST], panat[MAXPIANGCONST][3], piobp[MAXPIANGCONST];
132     } angkp1;
133    
134     struct t_angf {
135     int use_angf, nfang;
136     char kftype[MAXANGCONST][10];
137     float fcon[MAXANGCONST],fc0[MAXANGCONST],fc1[MAXANGCONST],fc2[MAXANGCONST];
138     float fc3[MAXANGCONST],fc4[MAXANGCONST],fc5[MAXANGCONST],fc6[MAXANGCONST];
139     } angf;
140    
141     struct t_ureybrad_k {
142     int nurey_brad;
143     char kubang[MAXUREY][10];
144     float ubconst[MAXUREY],ubdist[MAXUREY];
145     } ureybrad_k;
146    
147     struct t_crossterm_k {
148     int nangang, nstrbnd, nstrtor;
149     int ang_ang[MAXAA], stbnindex[MAXSTBN] ;
150     char str_tor[MAXSTRTOR][7], stbn[MAXSTBN][10];
151     float aacon[MAXAA][3], stbncon[MAXSTBN][3], str_torcon[MAXSTRTOR];
152     } crossterm_k;
153    
154     struct t_ooplane_k {
155     int nopbend;
156     char iopb[MAXOOP][13];
157     float copb[MAXOOP];
158     } ooplane_k;
159    
160     struct t_improptor_k {
161     int nimptor, nimprop;
162     char kv[MAXIMP][13];
163     float cimptor[MAXIMP], tdi[MAXIMP];
164     float v1[MAXIMP], v2[MAXIMP], v3[MAXIMP];
165     int ph1[MAXIMP], ph2[MAXIMP], ph3[MAXIMP];
166     } improptor_k;
167    
168     struct t_torkn1 {
169     int use_tor4, use_tor5;
170     int ntor, ntor4, ntor5, ntordel, torindex[MAXTORDEL];
171     char kv[MAXTORCONST][13], kv4[MAXTOR4CONST][13], kv5[MAXTOR5CONST][13];
172     char kvdel[MAXTORDEL][13];
173     float tv1[MAXTORCONST], tv2[MAXTORCONST], tv3[MAXTORCONST];
174     float tv4[MAXTORCONST], tv5[MAXTORCONST], tv6[MAXTORCONST];
175     int phase1[MAXTORCONST], phase2[MAXTORCONST], phase3[MAXTORCONST];
176     int phase4[MAXTORCONST], phase5[MAXTORCONST], phase6[MAXTORCONST];
177     float tv41[MAXTOR4CONST], tv42[MAXTOR4CONST], tv43[MAXTOR4CONST];
178     int phase41[MAXTOR4CONST], phase42[MAXTOR4CONST], phase43[MAXTOR4CONST];
179     float tv51[MAXTOR5CONST], tv52[MAXTOR5CONST], tv53[MAXTOR5CONST];
180     int phase51[MAXTOR5CONST], phase52[MAXTOR5CONST], phase53[MAXTOR5CONST];
181     float tvdel1[MAXTORDEL], tvdel2[MAXTORDEL], tvdel3[MAXTORDEL];
182     int phasedel1[MAXTORDEL], phasedel2[MAXTORDEL], phasedel3[MAXTORDEL];
183     } torkn1;
184    
185     struct t_torknp {
186     int npitor;
187     char kv[MAXPITORCONST][13];
188     int ph1[MAXPITORCONST], ph2[MAXPITORCONST], ph3[MAXPITORCONST];
189     float tv1[MAXPITORCONST], tv2[MAXPITORCONST], tv3[MAXPITORCONST];
190     } torknp;
191    
192     struct t_vdw1 {
193     int nvdw;
194     float rad[MAXVDWCONST], eps[MAXVDWCONST];
195     int lpd[MAXVDWCONST], ihtyp[MAXVDWCONST], ihdon[MAXVDWCONST];
196     float alpha[MAXVDWCONST],n[MAXVDWCONST],a[MAXVDWCONST],g[MAXVDWCONST];
197     char da[MAXVDWCONST][2];
198     } vdw1;
199    
200     struct t_vdwpr_k {
201     int nvdwpr;
202     int ia1[MAXBONDCONST],ia2[MAXBONDCONST];
203     char kv[MAXBONDCONST][7];
204     float radius[MAXBONDCONST], eps[MAXBONDCONST];
205     } vdwpr_k;
206    
207     struct t_charge_k {
208     int ncharge, nbndchrg, nbndchrgdel;
209     int type[MAXATOMTYPE], btype[MAXBONDCONST], btypedel[MAXBONDCONST];
210     float charge[MAXATOMTYPE], bcharge[MAXBONDCONST], formchrg[MAXATOMTYPE], bchargedel[MAXBONDCONST];
211     float typechrg[MAXATOMTYPE];
212     } charge_k;
213    
214     struct t_amberchrg_k {
215     int ncharge, type[MAXATOMTYPE], res_type[MAXATOMTYPE];
216     char symbol[MAXATOMTYPE][4];
217     float chrg[MAXATOMTYPE];
218     } amberchrg_k;
219    
220     struct t_oplschrg_k {
221     int ncharge, type[MAXOPLS];
222     char chrgstring[MAXOPLS][25];
223     float chrg[MAXOPLS];
224     } oplschrg_k;
225    
226     struct t_dipole_k {
227     int ndipole,ndipole3,ndipole4,ndipole5;
228     char kb[MAXBONDCONST][7], kb3[MAXBOND3CONST][7], kb4[MAXBOND4CONST][7], kb5[MAXBOND5CONST][7];
229     float bmom[MAXBONDCONST],bmom3[MAXBOND3CONST],bmom4[MAXBOND4CONST],bmom5[MAXBOND5CONST];
230     } dipole_k;
231    
232     struct t_ehpara {
233     int neheat, nevhf;
234     int nn[220];
235     float ee[220], estr[220], et[220]; // bond data
236     char cc[220][21], mm[155][21];
237     int cent[155];
238     char kheat[155][13];
239     float ss[155], ssless[155]; // structural data
240     } ehpara;
241    
242     struct t_epiheat {
243     int npihf;
244     int nnp[125];
245     float eep[125], aa[125], bb[125], ccc[125];
246     char ccp[125][21];} epiheat;
247    
248     struct t_metaldata {
249     int nmetal, type[200];
250     char name[200][3];
251     float radius[200], eps[200];
252     } metaldata;
253    
254     EXTERN struct t_user {
255     int dielec;
256     } user;
257    
258     void zero_data()
259     {
260     int ii,j;
261    
262     bondk1.use_ring3 = FALSE;
263     bondk1.use_ring4 = FALSE;
264     bondk1.use_ring5 = FALSE;
265     bondpk.use_pibond = FALSE;
266     bondpk.use_pibond44i = FALSE;
267     bondpk.use_pibond45i = FALSE;
268     bondpk.use_pibond46i = FALSE;
269     bondpk.use_pibond55i = FALSE;
270     bondpk.use_pibond56i = FALSE;
271     bondpk.use_pibond66i = FALSE;
272     bondpk.use_pibond44o = FALSE;
273     bondpk.use_pibond45o = FALSE;
274     bondpk.use_pibond46o = FALSE;
275     bondpk.use_pibond55o = FALSE;
276     bondpk.use_pibond56o = FALSE;
277     bondpk.use_pibond66o = FALSE;
278     bondpk.use_pibond40 = FALSE;
279     bondpk.use_pibond50 = FALSE;
280     bondpk.use_pibond60 = FALSE;
281    
282     angk1.use_ang3 = FALSE;
283     angk1.use_ang4 = FALSE;
284     angk1.use_ang5 = FALSE;
285     angf.use_angf = FALSE;
286    
287     torkn1.use_tor4 = FALSE;
288     torkn1.use_tor5 = FALSE;
289    
290     units.bndunit = 1.0;
291     units.cbnd = 0.0;
292     units.qbnd = 0.0;
293     units.angunit = 1.0 / (radian*radian);
294     units.cang = 0.0;
295     units.qang = 0.0;
296     units.pang = 0.0;
297     units.sang = 0.0;
298     units.aaunit = 1.0 / (radian*radian);
299     units.stbnunit = 1.0;
300     units.ureyunit = 1.0;
301     units.torsunit = 1.0;
302     units.storunit = 1.0;
303     units.v14scale = 1.0;
304     units.aterm = 0.0;
305     units.bterm = 0.0;
306     units.cterm = 0.0;
307     // units.dielec = 1.0;
308     units.chgscale = 1.0;
309     // atom type constants
310     atom_k.natomtype = 0;
311     charge_k.ncharge = 0;
312     charge_k.nbndchrg = 0;
313     charge_k.nbndchrgdel = 0;
314     amberchrg_k.ncharge = 0;
315     oplschrg_k.ncharge = 0;
316     for (ii = 0; ii < MAXATOMTYPE; ii ++)
317     {
318     atom_k.type[ii]= 0;
319     atom_k.valency[ii]= 0;
320     atom_k.tclass[ii] = 0;
321     atom_k.tclass1[ii] = 0;
322     atom_k.tclass2[ii] = 0;
323     atom_k.number[ii] = 0;
324     atom_k.ligands[ii] = 0;
325     atom_k.weight[ii] = 0.00F;
326     strcpy(atom_k.symbol[ii]," ");
327     strcpy(atom_k.description[ii]," ");
328     charge_k.type[ii] = 0;
329     charge_k.charge[ii] = 0.00F;
330     charge_k.formchrg[ii] = 0.00F;
331     charge_k.typechrg[ii] = 0.00F;
332     amberchrg_k.type[ii] = 0;
333     amberchrg_k.res_type[ii] = 0;
334     amberchrg_k.chrg[ii] = 0.0;
335     strcpy(amberchrg_k.symbol[ii]," ");
336     }
337     for (ii = 0; ii < MAXOPLS; ii++)
338     {
339     oplschrg_k.type[ii] = 0;
340     oplschrg_k.chrg[ii] = 0.0;
341     strcpy(oplschrg_k.chrgstring[ii]," ");
342     }
343     // metals
344     metaldata.nmetal = 0;
345     for (ii = 0; ii < 200; ii++)
346     {
347     metaldata.type[ii] = 0;
348     metaldata.radius[ii] = 0.0;
349     metaldata.eps[ii] = 0.0;
350     strcpy(metaldata.name[ii]," ");
351     }
352     // bond constant data
353     bondk1.nbnd = 0;
354     vdwpr_k.nvdwpr = 0;
355     dipole_k.ndipole = 0;
356     electroneg.nelecti = 0;
357     electroneg.nelectj = 0;
358    
359     for( ii = 0; ii < MAXBONDCONST; ii++ )
360     {
361     strcpy(bondk1.kb[ii]," ");
362     bondk1.s[ii] = 0.;
363     bondk1.t[ii] = 0.;
364     strcpy(vdwpr_k.kv[ii]," ");
365     vdwpr_k.ia1[ii] = 0;
366     vdwpr_k.ia2[ii] = 0;
367     vdwpr_k.radius[ii] = 0.0;
368     vdwpr_k.eps[ii] = 0.0;
369     strcpy(dipole_k.kb[ii]," ");
370     dipole_k.bmom[ii] = 0.;
371     charge_k.btype[ii] = 0;
372     charge_k.bcharge[ii] = 0.0;
373     charge_k.btypedel[ii] = 0;
374     charge_k.bchargedel[ii] = 0.0;
375     }
376     // bond 3 constant
377     bondk1.nbnd3 = 0;
378     dipole_k.ndipole3 = 0;
379     for( ii = 0; ii < MAXBOND3CONST; ii++ )
380     {
381     strcpy(bondk1.kb3[ii]," ");
382     bondk1.s3[ii] = 0.;
383     bondk1.t3[ii] = 0.;
384     strcpy(dipole_k.kb3[ii]," ");
385     dipole_k.bmom3[ii] = 0.;
386     }
387     // bond 4 constant
388     bondk1.nbnd4 = 0;
389     dipole_k.ndipole4 = 0;
390     for( ii = 0; ii < MAXBOND4CONST; ii++ )
391     {
392     strcpy(bondk1.kb4[ii]," ");
393     bondk1.s4[ii] = 0.;
394     bondk1.t4[ii] = 0.;
395     strcpy(dipole_k.kb4[ii]," ");
396     dipole_k.bmom4[ii] = 0.;
397     }
398     // bond 5 constant
399     bondk1.nbnd5 = 0;
400     dipole_k.ndipole5 = 0;
401     for( ii = 0; ii < MAXBOND5CONST; ii++ )
402     {
403     strcpy(bondk1.kb5[ii]," ");
404     bondk1.s5[ii] = 0.;
405     bondk1.t5[ii] = 0.;
406     strcpy(dipole_k.kb5[ii]," ");
407     dipole_k.bmom5[ii] = 0.;
408     }
409     // deloc bond constant
410     bondk1.ndeloc = 0;
411     for( ii = 0; ii < MAXBONDDELOC; ii++ )
412     {
413     strcpy(bondk1.kbdel[ii]," ");
414     bondk1.sdel[ii] = 0.;
415     bondk1.tdel[ii] = 0.;
416     }
417     // VDW constants
418     vdw1.nvdw = 0;
419     for( ii = 0; ii < MAXVDWCONST; ii++ )
420     {
421     vdw1.rad[ii] = 0.;
422     vdw1.eps[ii] = 0.;
423     vdw1.lpd[ii] = 0;
424     vdw1.ihtyp[ii] = 0;
425     vdw1.ihdon[ii] = 0;
426     vdw1.alpha[ii] = 0.0;
427     vdw1.n[ii] = 0.0;
428     vdw1.a[ii] = 0.0;
429     vdw1.g[ii] = 0.0;
430     strcpy(vdw1.da[ii]," ");
431     }
432     // torsion
433     torkn1.ntor = 0;
434     for( ii = 0; ii < MAXTORCONST; ii++ )
435     {
436     strcpy(torkn1.kv[ii]," ");
437     torkn1.tv1[ii] = 0.;
438     torkn1.tv2[ii] = 0.;
439     torkn1.tv3[ii] = 0.;
440     torkn1.tv4[ii] = 0.;
441     torkn1.tv5[ii] = 0.;
442     torkn1.tv6[ii] = 0.;
443     torkn1.phase1[ii] = torkn1.phase2[ii] = torkn1.phase3[ii] = 0;
444     torkn1.phase4[ii] = torkn1.phase5[ii] = torkn1.phase6[ii] = 0;
445     }
446     // torsion 4
447     torkn1.ntor4 = 0;
448     for( ii = 0; ii < MAXTOR4CONST; ii++ )
449     {
450     strcpy(torkn1.kv4[ii]," ");
451     torkn1.tv41[ii] = 0.;
452     torkn1.tv42[ii] = 0.;
453     torkn1.tv43[ii] = 0.;
454     torkn1.phase41[ii] = torkn1.phase42[ii] = torkn1.phase43[ii] = 0;
455     }
456     // torsion 5
457     torkn1.ntor5 = 0;
458     for( ii = 0; ii < MAXTOR5CONST; ii++ )
459     {
460     strcpy(torkn1.kv5[ii]," ");
461     torkn1.tv51[ii] = 0.;
462     torkn1.tv52[ii] = 0.;
463     torkn1.tv53[ii] = 0.;
464     torkn1.phase51[ii] = torkn1.phase52[ii] = torkn1.phase53[ii] = 0;
465     }
466     // torsion delocalized
467     torkn1.ntordel = 0;
468     for( ii = 0; ii < MAXTORDEL; ii++ )
469     {
470     strcpy(torkn1.kvdel[ii]," ");
471     torkn1.torindex[ii] = 0;
472     torkn1.tvdel1[ii] = 0.;
473     torkn1.tvdel2[ii] = 0.;
474     torkn1.tvdel3[ii] = 0.;
475     torkn1.phasedel1[ii] = torkn1.phasedel2[ii] = torkn1.phasedel3[ii] = 0;
476     }
477     // fourier angles
478     angf.nfang = 0;
479     for (ii=0; ii < MAXANGCONST; ii++ )
480     {
481     strcpy(angf.kftype[ii]," ");
482     angf.fcon[ii] = 0.0;
483     angf.fc0[ii] = 0.0;
484     angf.fc1[ii] = 0.0;
485     angf.fc2[ii] = 0.0;
486     angf.fc3[ii] = 0.0;
487     angf.fc4[ii] = 0.0;
488     angf.fc5[ii] = 0.0;
489     angf.fc6[ii] = 0.0;
490     }
491     // angle
492     angk1.nang = 0;
493     for( ii = 0; ii < MAXANGCONST; ii++ )
494     {
495     strcpy(angk1.ktype[ii]," ");
496     angk1.con[ii] = 0.;
497     for( j = 0; j < 3; j++ )
498     angk1.ang[ii][j] = 0.;
499     }
500     // angle 3
501     angk1.nang3 = 0;
502     for( ii = 0; ii < MAXANG3CONST; ii++ )
503     {
504     strcpy(angk1.ktype3[ii]," ");
505     angk1.con3[ii] = 0.;
506     for( j = 0; j < 3; j++ )
507     angk1.ang3[ii][j] = 0.;
508     }
509     // angle 4
510     angk1.nang4 = 0;
511     for( ii = 0; ii < MAXANG4CONST; ii++ )
512     {
513     strcpy(angk1.ktype4[ii]," ");
514     angk1.con4[ii] = 0.;
515     for( j = 0; j < 3; j++ )
516     angk1.ang4[ii][j] = 0.;
517     }
518     // angle 5
519     angk1.nang5 = 0;
520     for( ii = 0; ii < MAXANG5CONST; ii++ )
521     {
522     strcpy(angk1.ktype5[ii]," ");
523     angk1.con5[ii] = 0.;
524     for( j = 0; j < 3; j++ )
525     angk1.ang5[ii][j] = 0.;
526     }
527     // angle delocalized
528     angk1.ndel = 0;
529     for( ii = 0; ii < MAXANGDEL; ii++ )
530     {
531     strcpy(angk1.kdel[ii]," ");
532     angk1.condel[ii] = 0.;
533     for( j = 0; j < 3; j++ )
534     angk1.angdel[ii][j] = 0.;
535     }
536     // angle3 delocalized
537     angk1.ndel3 = 0;
538     for( ii = 0; ii < MAXANG3DEL; ii++ )
539     {
540     strcpy(angk1.kdel3[ii]," ");
541     angk1.condel3[ii] = 0.;
542     for( j = 0; j < 3; j++ )
543     angk1.angdel3[ii][j] = 0.;
544     }
545     // angle4 delocalized
546     angk1.ndel4 = 0;
547     for( ii = 0; ii < MAXANG4DEL; ii++ )
548     {
549     strcpy(angk1.kdel4[ii]," ");
550     angk1.condel4[ii] = 0.;
551     for( j = 0; j < 3; j++ )
552     angk1.angdel4[ii][j] = 0.;
553     }
554     // urey bradley
555     ureybrad_k.nurey_brad = 0;
556     for (ii = 0; ii < MAXUREY; ii++)
557     {
558     strcpy(ureybrad_k.kubang[ii]," ");
559     ureybrad_k.ubconst[ii] = 0.0;
560     ureybrad_k.ubdist[ii] = 0.0;
561     }
562     // out of plane
563     ooplane_k.nopbend = 0;
564     for( ii = 0; ii < MAXOOP; ii++ )
565     {
566     strcpy(ooplane_k.iopb[ii]," ");
567     ooplane_k.copb[ii] = 0.;
568     }
569     // improper torsions
570     improptor_k.nimptor = 0;
571     improptor_k.nimprop = 0;
572     for( ii = 0; ii < MAXIMP; ii++ )
573     {
574     strcpy(improptor_k.kv[ii]," ");
575     improptor_k.cimptor[ii] = 0.;
576     improptor_k.tdi[ii] = 0.;
577     improptor_k.v1[ii] = 0.0;
578     improptor_k.v2[ii] = 0.0;
579     improptor_k.v3[ii] = 0.0;
580     improptor_k.ph1[ii] = 0;
581     improptor_k.ph2[ii] = 0;
582     improptor_k.ph3[ii] = 0;
583     }
584     // cross terms
585     crossterm_k.nangang = 0;
586     crossterm_k.nstrbnd = 0;
587     crossterm_k.nstrtor = 0;
588     for (ii = 0; ii < MAXAA; ii++)
589     {
590     crossterm_k.ang_ang[ii] = 0;
591     crossterm_k.aacon[ii][0] = 0.0;
592     crossterm_k.aacon[ii][1] = 0.0;
593     crossterm_k.aacon[ii][2] = 0.0;
594     }
595     for (ii = 0; ii < MAXSTBN; ii++)
596     {
597     strcpy(crossterm_k.stbn[ii]," ");
598     crossterm_k.stbnindex[ii] = 0;
599     crossterm_k.stbncon[ii][0] = 0.0;
600     crossterm_k.stbncon[ii][1] = 0.0;
601     crossterm_k.stbncon[ii][2] = 0.0;
602     }
603     for (ii = 0; ii < MAXSTRTOR; ii++)
604     {
605     strcpy(crossterm_k.str_tor[ii]," ");
606     crossterm_k.str_torcon[ii] = 0.0;
607     }
608    
609    
610     // heat parameters
611     ehpara.neheat = 0;
612     ehpara.nevhf = 0;
613     for( ii = 0; ii < 220; ii++ )
614     {
615     ehpara.nn[ii] = 0;
616     ehpara.ee[ii] = 0.;
617     ehpara.estr[ii] = 0.;
618     ehpara.et[ii] = 0.;
619     strcpy( ehpara.cc[ii], " " );
620     }
621     for( ii = 0; ii < 155; ii++ )
622     {
623     strcpy( ehpara.mm[ii], " " );
624     strcpy( ehpara.kheat[ii], " " );
625     ehpara.ss[ii] = 0.;
626     ehpara.ssless[ii] = 0.;
627     ehpara.cent[ii] = 0;
628     }
629     // pi heat parameters
630     epiheat.npihf = 0;
631     for( ii = 0; ii < 125; ii++ )
632     {
633     epiheat.nnp[ii] = 0;
634     epiheat.eep[ii] = 0.;
635     epiheat.aa[ii] = 0.;
636     epiheat.bb[ii] = 0.;
637     epiheat.ccc[ii] = 0.;
638     strcpy( epiheat.ccp[ii], " " );
639     }
640     // pi atom data
641     piatomk.npiatom = 0;
642     for (ii=0; ii < MAXPIATOM; ii++)
643     {
644     piatomk.kat[ii] = 0;
645     piatomk.qp[ii] = 0;
646     piatomk.q[ii] = 0.0;
647     piatomk.ion[ii] = 0.0;
648     piatomk.emz[ii] = 0.0;
649     piatomk.zor[ii] = 0.0;
650     piatomk.zz[ii] = 0.0;
651     piatomk.w1[ii] = 0.0;
652     piatomk.w2[ii] = 0.0;
653     piatomk.w3[ii] = 0.0;
654     }
655     // pi bond constants
656     bondpk.npibond = 0;
657     bondpk.npibond44i = 0;
658     bondpk.npibond45i = 0;
659     bondpk.npibond46i = 0;
660     bondpk.npibond55i = 0;
661     bondpk.npibond56i = 0;
662     bondpk.npibond66i = 0;
663     bondpk.npibond44o = 0;
664     bondpk.npibond45o = 0;
665     bondpk.npibond46o = 0;
666     bondpk.npibond55o = 0;
667     bondpk.npibond56o = 0;
668     bondpk.npibond66o = 0;
669     bondpk.npibond40 = 0;
670     bondpk.npibond50 = 0;
671     bondpk.npibond60 = 0;
672     for (ii = 0; ii < 20; ii++)
673     {
674     strcpy(bondpk.kb44i[ii]," ");
675     strcpy(bondpk.kb45i[ii]," ");
676     strcpy(bondpk.kb46i[ii]," ");
677     strcpy(bondpk.kb55i[ii]," ");
678     strcpy(bondpk.kb56i[ii]," ");
679     strcpy(bondpk.kb66i[ii]," ");
680     strcpy(bondpk.kb44o[ii]," ");
681     strcpy(bondpk.kb45o[ii]," ");
682     strcpy(bondpk.kb46o[ii]," ");
683     strcpy(bondpk.kb55o[ii]," ");
684     strcpy(bondpk.kb56o[ii]," ");
685     strcpy(bondpk.kb66o[ii]," ");
686     strcpy(bondpk.kb40[ii]," ");
687     strcpy(bondpk.kb50[ii]," ");
688     strcpy(bondpk.kb60[ii]," ");
689    
690     bondpk.bk44i[ii] = 0.0;
691     bondpk.bl44i[ii] = 0.0;
692     bondpk.bmom44i[ii] = 0.0;
693     bondpk.sslop44i[ii] = 0.0;
694     bondpk.tslop44i[ii] = 0.0;
695     bondpk.tslop244i[ii] = 0.0;
696     bondpk.bk45i[ii] = 0.0;
697     bondpk.bl45i[ii] = 0.0;
698     bondpk.bmom45i[ii] = 0.0;
699     bondpk.sslop45i[ii] = 0.0;
700     bondpk.tslop45i[ii] = 0.0;
701     bondpk.tslop245i[ii] = 0.0;
702     bondpk.bk46i[ii] = 0.0;
703     bondpk.bl46i[ii] = 0.0;
704     bondpk.bmom46i[ii] = 0.0;
705     bondpk.sslop46i[ii] = 0.0;
706     bondpk.tslop46i[ii] = 0.0;
707     bondpk.tslop246i[ii] = 0.0;
708     bondpk.bk55i[ii] = 0.0;
709     bondpk.bl55i[ii] = 0.0;
710     bondpk.bmom55i[ii] = 0.0;
711     bondpk.sslop55i[ii] = 0.0;
712     bondpk.tslop55i[ii] = 0.0;
713     bondpk.tslop255i[ii] = 0.0;
714     bondpk.bk56i[ii] = 0.0;
715     bondpk.bl56i[ii] = 0.0;
716     bondpk.bmom56i[ii] = 0.0;
717     bondpk.sslop56i[ii] = 0.0;
718     bondpk.tslop56i[ii] = 0.0;
719     bondpk.tslop256i[ii] = 0.0;
720     bondpk.bk66i[ii] = 0.0;
721     bondpk.bl66i[ii] = 0.0;
722     bondpk.bmom66i[ii] = 0.0;
723     bondpk.sslop66i[ii] = 0.0;
724     bondpk.tslop66i[ii] = 0.0;
725     bondpk.tslop266i[ii] = 0.0;
726     bondpk.bk44o[ii] = 0.0;
727     bondpk.bl44o[ii] = 0.0;
728     bondpk.bmom44o[ii] = 0.0;
729     bondpk.sslop44o[ii] = 0.0;
730     bondpk.tslop44o[ii] = 0.0;
731     bondpk.tslop244o[ii] = 0.0;
732     bondpk.bk45o[ii] = 0.0;
733     bondpk.bl45o[ii] = 0.0;
734     bondpk.bmom45o[ii] = 0.0;
735     bondpk.sslop45o[ii] = 0.0;
736     bondpk.tslop45o[ii] = 0.0;
737     bondpk.tslop245o[ii] = 0.0;
738     bondpk.bk46o[ii] = 0.0;
739     bondpk.bl46o[ii] = 0.0;
740     bondpk.bmom46o[ii] = 0.0;
741     bondpk.sslop46o[ii] = 0.0;
742     bondpk.tslop46o[ii] = 0.0;
743     bondpk.tslop246o[ii] = 0.0;
744     bondpk.bk55o[ii] = 0.0;
745     bondpk.bl55o[ii] = 0.0;
746     bondpk.bmom55o[ii] = 0.0;
747     bondpk.sslop55o[ii] = 0.0;
748     bondpk.tslop55o[ii] = 0.0;
749     bondpk.tslop255o[ii] = 0.0;
750     bondpk.bk56o[ii] = 0.0;
751     bondpk.bl56o[ii] = 0.0;
752     bondpk.bmom56o[ii] = 0.0;
753     bondpk.sslop56o[ii] = 0.0;
754     bondpk.tslop56o[ii] = 0.0;
755     bondpk.tslop256o[ii] = 0.0;
756     bondpk.bk66o[ii] = 0.0;
757     bondpk.bl66o[ii] = 0.0;
758     bondpk.bmom66o[ii] = 0.0;
759     bondpk.sslop66o[ii] = 0.0;
760     bondpk.tslop66o[ii] = 0.0;
761     bondpk.tslop266o[ii] = 0.0;
762     bondpk.bk40[ii] = 0.0;
763     bondpk.bl40[ii] = 0.0;
764     bondpk.bmom40[ii] = 0.0;
765     bondpk.sslop40[ii] = 0.0;
766     bondpk.tslop40[ii] = 0.0;
767     bondpk.tslop240[ii] = 0.0;
768     bondpk.bk50[ii] = 0.0;
769     bondpk.bl50[ii] = 0.0;
770     bondpk.bmom50[ii] = 0.0;
771     bondpk.sslop50[ii] = 0.0;
772     bondpk.tslop50[ii] = 0.0;
773     bondpk.tslop250[ii] = 0.0;
774     bondpk.bk60[ii] = 0.0;
775     bondpk.bl60[ii] = 0.0;
776     bondpk.bmom60[ii] = 0.0;
777     bondpk.sslop60[ii] = 0.0;
778     bondpk.tslop60[ii] = 0.0;
779     bondpk.tslop260[ii] = 0.0;
780     }
781     for (ii = 0; ii < MAXPIBONDCONST; ii++)
782     {
783     strcpy(bondpk.kb[ii]," ");
784     bondpk.bk[ii] = 0.0;
785     bondpk.bl[ii] = 0.0;
786     bondpk.bmom[ii] = 0.0;
787     bondpk.sslop[ii] = 0.0;
788     bondpk.tslop[ii] = 0.0;
789     bondpk.tslop2[ii] = 0.0;
790     }
791     picorrect.fudge1 = 0.0;
792     picorrect.fudge2 = 0.0;
793     picorrect.fudge3 = 0.0;
794     picorrect.fudge4 = 0.0;
795     picorrect.beta_fudgef = 0.0;
796     picorrect.beta_fudgeh = 0.0;
797    
798     // pi torsions
799     torknp.npitor = 0;
800     for (ii = 0; ii < MAXPITORCONST; ii++)
801     {
802     strcpy(torknp.kv[ii]," ");
803     torknp.ph1[ii] = 0;
804     torknp.ph2[ii] = 0;
805     torknp.ph3[ii] = 0;
806     torknp.tv1[ii] = 0.0;
807     torknp.tv2[ii] = 0.0;
808     torknp.tv3[ii] = 0.0;
809     }
810     // pi angles
811     angkp1.npiang = 0;
812     for (ii = 0; ii < MAXPIANGCONST; ii++)
813     {
814     strcpy(angkp1.kpa[ii]," ");
815     angkp1.pacon[ii] = 0.0;
816     angkp1.panat[ii][0] = 0.0;
817     angkp1.panat[ii][1] = 0.0;
818     angkp1.panat[ii][2] = 0.0;
819     angkp1.piobp[ii] = 0.0;
820     }
821    
822     }
823     /* =========================================== */
824     void get_added_const()
825     {
826     int ia,ib,ic,id, ip1,ip2,ip3,iz,if3,if4,if5;
827     float f1,f2,f3,f4;
828     float v1[6];
829     int se1[6];
830     char pa[3],pb[3],pc[3],pd[3],pt[13];
831     char line[151], iptemp[21], dummy[10];
832     FILE *wfile;
833    
834     wfile = fopen_path(minim_control.added_path,minim_control.added_name,"r");
835     if (wfile == NULL)
836     {
837     message_alert("Error opening added constants file","Error");
838     fprintf(pcmoutfile,"Error reading added constants file: %s\n",minim_control.added_name);
839     return;
840     }
841    
842     fprintf(pcmoutfile,"\nThe Following Added Parameters were read:\n\n");
843     while ( FetchRecord(wfile,line) )
844     {
845     sscanf(line,"%s",iptemp);
846    
847     if (strcmp(iptemp,"bond") == 0)
848     {
849     sscanf(line,"%s %d %d %f %f",dummy,&ia,&ib,&f1,&f2);
850     fprintf(pcmoutfile,"Bond: AtomTypes %d %d Blen %f Bk %f \n",ia,ib,f1,f2);
851     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE)
852     {
853     iz = check_bondconst(ia,ib,f1,f2);
854     if (iz == FALSE)
855     {
856     bondk1.s[bondk1.nbnd] = f1;
857     bondk1.t[bondk1.nbnd] = f2;
858     numeral(ia,pa,3);
859     numeral(ib,pb,3);
860     strcpy(pt,pa);
861     strcat(pt,pb);
862     strcpy(bondk1.kb[bondk1.nbnd],pt);
863     bondk1.nbnd++;
864     }
865     } else
866     {
867     message_alert("Error reading bond atom types in added constants file","Error");
868     }
869     } else if (strcmp(iptemp,"bond5") == 0)
870     {
871     iz = sscanf(line,"%s %d %d %f %f",dummy,&ia,&ib,&f1,&f2);
872     fprintf(pcmoutfile,"Bond5: AtomTypes %d %d Blen %f Bk %f \n",ia,ib,f1,f2);
873     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && iz > 3)
874     {
875     iz = check_bond5const(ia,ib,f1,f2);
876     if (iz == FALSE)
877     {
878     bondk1.s5[bondk1.nbnd5] = f1;
879     bondk1.t5[bondk1.nbnd5] = f2;
880     numeral(ia,pa,3);
881     numeral(ib,pb,3);
882     strcpy(pt,pa);
883     strcat(pt,pb);
884     strcpy(bondk1.kb5[bondk1.nbnd5],pt);
885     bondk1.nbnd5++;
886     }
887     } else
888     {
889     message_alert("Error reading bond atom types in added constants file","Error");
890     }
891     } else if (strcmp(iptemp,"bond4") == 0)
892     {
893     iz = sscanf(line,"%s %d %d %f %f",dummy,&ia,&ib,&f1,&f2);
894     fprintf(pcmoutfile,"Bond4: AtomTypes %d %d Blen %f Bk %f \n",ia,ib,f1,f2);
895     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && iz > 3)
896     {
897     iz = check_bond4const(ia,ib,f1,f2);
898     if (iz == FALSE)
899     {
900     bondk1.s4[bondk1.nbnd4] = f1;
901     bondk1.t4[bondk1.nbnd4] = f2;
902     numeral(ia,pa,3);
903     numeral(ib,pb,3);
904     strcpy(pt,pa);
905     strcat(pt,pb);
906     strcpy(bondk1.kb4[bondk1.nbnd4],pt);
907     bondk1.nbnd4++;
908     }
909     } else
910     {
911     message_alert("Error reading bond atom types in added constants file","Error");
912     }
913     } else if (strcmp(iptemp,"bond3") == 0)
914     {
915     sscanf(line,"%s %d %d %f %f",dummy,&ia,&ib,&f1,&f2);
916     fprintf(pcmoutfile,"Bond3: AtomTypes %d %d Blen %f Bk %f \n",ia,ib,f1,f2);
917     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE)
918     {
919     iz = check_bond3const(ia,ib,f1,f2);
920     if (iz == FALSE)
921     {
922     bondk1.s3[bondk1.nbnd3] = f1;
923     bondk1.t3[bondk1.nbnd3] = f2;
924     numeral(ia,pa,3);
925     numeral(ib,pb,3);
926     strcpy(pt,pa);
927     strcat(pt,pb);
928     strcpy(bondk1.kb3[bondk1.nbnd3],pt);
929     bondk1.nbnd3++;
930     }
931     } else
932     {
933     message_alert("Error reading bond atom types in added constants file","Error");
934     }
935     } else if (strcmp(iptemp,"angle") == 0)
936     {
937     f1 =f2=f3=f4=0.0;
938     sscanf(line,"%s %d %d %d %f %f %f %f",dummy,&ia,&ib,&ic,&f1,&f2,&f3,&f4);
939     fprintf(pcmoutfile,"Angle: AtomTypes %d %d %d Anat %f Acon %f \n",ia,ib,ic,f2,f1);
940     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE)
941     {
942     iz = check_angleconst(ia,ib,ic,f1,f2,f3,f4);
943     if (iz == FALSE)
944     {
945     angk1.con[angk1.nang] = f1;
946     angk1.ang[angk1.nang][0] = f2;
947     angk1.ang[angk1.nang][1] = f3;
948     angk1.ang[angk1.nang][2] = f4;
949     numeral(ia,pa,3);
950     numeral(ib,pb,3);
951     numeral(ic,pc,3);
952     strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc);
953     strcpy(angk1.ktype[angk1.nang],pt);
954     angk1.nang++;
955     }
956     } else
957     {
958     message_alert("Error reading Angle atom types in added constants file","Error");
959     }
960     } else if (strcmp(iptemp,"angle5") == 0)
961     {
962     f1 =f2=f3=f4=0.0;
963     sscanf(line,"%s %d %d %d %f %f %f %f",dummy,&ia,&ib,&ic,&f1,&f2,&f3,&f4);
964     fprintf(pcmoutfile,"Angle5: AtomTypes %d %d %d Anat %f Acon %f \n",ia,ib,ic,f2,f1);
965     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE)
966     {
967     iz = check_angle5const(ia,ib,ic,f1,f2,f3,f4);
968     if (iz == FALSE)
969     {
970     angk1.con5[angk1.nang5] = f1;
971     angk1.ang5[angk1.nang5][0] = f2;
972     angk1.ang5[angk1.nang5][1] = f3;
973     angk1.ang5[angk1.nang5][2] = f4;
974     numeral(ia,pa,3);
975     numeral(ib,pb,3);
976     numeral(ic,pc,3);
977     strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc);
978     strcpy(angk1.ktype5[angk1.nang5],pt);
979     angk1.nang5++;
980     }
981     } else
982     {
983     message_alert("Error reading Angle atom types in added constants file","Error");
984     }
985     } else if (strcmp(iptemp,"angle4") == 0)
986     {
987     f1 =f2=f3=f4=0.0;
988     sscanf(line,"%s %d %d %d %f %f %f %f",dummy,&ia,&ib,&ic,&f1,&f2,&f3,&f4);
989     fprintf(pcmoutfile,"Angle4: AtomTypes %d %d %d Anat %f Acon %f \n",ia,ib,ic,f2,f1);
990     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE)
991     {
992     iz = check_angle4const(ia,ib,ic,f1,f2,f3,f4);
993     if (iz == FALSE)
994     {
995     angk1.con4[angk1.nang4] = f1;
996     angk1.ang4[angk1.nang4][0] = f2;
997     angk1.ang4[angk1.nang4][1] = f3;
998     angk1.ang4[angk1.nang4][2] = f4;
999     numeral(ia,pa,3);
1000     numeral(ib,pb,3);
1001     numeral(ic,pc,3);
1002     strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc);
1003     strcpy(angk1.ktype4[angk1.nang4],pt);
1004     angk1.nang4++;
1005     }
1006     } else
1007     {
1008     message_alert("Error reading Angle atom types in added constants file","Error");
1009     }
1010     } else if (strcmp(iptemp,"angle3") == 0)
1011     {
1012     f1 =f2=f3=f4=0.0;
1013     sscanf(line,"%s %d %d %d %f %f %f %f",dummy,&ia,&ib,&ic,&f1,&f2,&f3,&f4);
1014     fprintf(pcmoutfile,"Angle3: AtomTypes %d %d %d Anat %f Acon %f \n",ia,ib,ic,f2,f1);
1015     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE)
1016     {
1017     iz = check_angle3const(ia,ib,ic,f1,f2,f3,f4);
1018     if (iz == FALSE)
1019     {
1020     angk1.con3[angk1.nang3] = f1;
1021     angk1.ang3[angk1.nang3][0] = f2;
1022     angk1.ang3[angk1.nang3][1] = f3;
1023     angk1.ang3[angk1.nang3][2] = f4;
1024     numeral(ia,pa,3);
1025     numeral(ib,pb,3);
1026     numeral(ic,pc,3);
1027     strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc);
1028     strcpy(angk1.ktype3[angk1.nang3],pt);
1029     angk1.nang3++;
1030     }
1031     } else
1032     {
1033     message_alert("Error reading Angle atom types in added constants file","Error");
1034     }
1035     } else if (strcmp(iptemp,"torsion") == 0)
1036     {
1037     sscanf(line,"%s %d %d %d %d %f %d %f %d %f %d",dummy,&ia,&ib,&ic,&id,&f1,&ip1,&f2,
1038     &ip2,&f3,&ip3);
1039     fprintf(pcmoutfile,"Torsion: AtomTypes %d %d %d %d V1 %f V2 %f V3 %f\n",ia,ib,ic,id,f1,f2,f3);
1040     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE && id < MAXATOMTYPE)
1041     {
1042     iz = check_torsionconst(ia,ib,ic,id,f1,f2,f3,ip1,ip2,ip3);
1043     if (iz == FALSE)
1044     {
1045     v1[0] = f1; v1[1] = f2; v1[2] = f3;
1046     v1[3] = v1[4] = v1[5] = 0.0;
1047     se1[0] = ip1; se1[1] = ip2; se1[2] = ip3;
1048     se1[3] = se1[4] = se1[5] = 0;
1049     torphase(6, v1, se1);
1050     torkn1.tv1[torkn1.ntor] = v1[0];
1051     torkn1.phase1[torkn1.ntor] = se1[0];
1052     torkn1.tv2[torkn1.ntor] = v1[1];
1053     torkn1.phase2[torkn1.ntor] = se1[1];
1054     torkn1.tv3[torkn1.ntor] = v1[2];
1055     torkn1.phase3[torkn1.ntor] = se1[2];
1056     torkn1.tv4[torkn1.ntor] = v1[3];
1057     torkn1.phase4[torkn1.ntor] = se1[3];
1058     torkn1.tv5[torkn1.ntor] = v1[4];
1059     torkn1.phase5[torkn1.ntor] = se1[4];
1060     torkn1.tv6[torkn1.ntor] = v1[5];
1061     torkn1.phase6[torkn1.ntor] = se1[5];
1062     numeral(ia,pa,3);
1063     numeral(ib,pb,3);
1064     numeral(ic,pc,3);
1065     numeral(id,pd,3);
1066     strcpy(pt,pa);
1067     strcat(pt,pb); strcat(pt,pc); strcat(pt,pd);
1068     strcpy(torkn1.kv[torkn1.ntor],pt);
1069     torkn1.ntor++;
1070     }
1071     } else
1072     {
1073     message_alert("Error reading Torsion atom types in added constants file","Error");
1074     }
1075     } else if (strcmp(iptemp,"torsion4") == 0)
1076     {
1077     sscanf(line,"%s %d %d %d %d %f %d %f %d %f %d",dummy,&ia,&ib,&ic,&id,&f1,&ip1,&f2,
1078     &ip2,&f3,&ip3);
1079     fprintf(pcmoutfile,"Torsion4: AtomTypes %d %d %d %d V1 %f V2 %f V3 %f\n",ia,ib,ic,id,f1,f2,f3);
1080     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE && id < MAXATOMTYPE)
1081     {
1082     iz = check_torsion4const(ia,ib,ic,id,f1,f2,f3,ip1,ip2,ip3);
1083     if (iz == FALSE)
1084     {
1085     v1[0] = f1; v1[1] = f2; v1[2] = f3;
1086     v1[3] = v1[4] = v1[5] = 0.0;
1087     se1[0] = ip1; se1[1] = ip2; se1[2] = ip3;
1088     se1[3] = se1[4] = se1[5] = 0;
1089     torphase(6, v1, se1);
1090     torkn1.tv41[torkn1.ntor4] = v1[0];
1091     torkn1.phase41[torkn1.ntor4] = se1[0];
1092     torkn1.tv42[torkn1.ntor4] = v1[1];
1093     torkn1.phase42[torkn1.ntor4] = se1[1];
1094     torkn1.tv43[torkn1.ntor4] = v1[2];
1095     torkn1.phase43[torkn1.ntor4] = se1[2];
1096     numeral(ia,pa,3);
1097     numeral(ib,pb,3);
1098     numeral(ic,pc,3);
1099     numeral(id,pd,3);
1100     strcpy(pt,pa);
1101     strcat(pt,pb); strcat(pt,pc); strcat(pt,pd);
1102     strcpy(torkn1.kv4[torkn1.ntor4],pt);
1103     torkn1.ntor4++;
1104     }
1105     } else
1106     {
1107     message_alert("Error reading Torsion atom types in added constants file","Error");
1108     }
1109     } else if (strcmp(iptemp,"torsion5") == 0)
1110     {
1111     sscanf(line,"%s %d %d %d %d %f %d %f %d %f %d",dummy,&ia,&ib,&ic,&id,&f1,&ip1,&f2,
1112     &ip2,&f3,&ip3);
1113     fprintf(pcmoutfile,"Torsion5: AtomTypes %d %d %d %d V1 %f V2 %f V3 %f\n",ia,ib,ic,id,f1,f2,f3);
1114     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE && id < MAXATOMTYPE)
1115     {
1116     iz = check_torsion5const(ia,ib,ic,id,f1,f2,f3,ip1,ip2,ip3);
1117     if (iz == FALSE)
1118     {
1119     v1[0] = f1; v1[1] = f2; v1[2] = f3;
1120     v1[3] = v1[4] = v1[5] = 0.0;
1121     se1[0] = ip1; se1[1] = ip2; se1[2] = ip3;
1122     se1[3] = se1[4] = se1[5] = 0;
1123     torphase(6, v1, se1);
1124     torkn1.tv51[torkn1.ntor5] = v1[0];
1125     torkn1.phase51[torkn1.ntor5] = se1[0];
1126     torkn1.tv52[torkn1.ntor5] = v1[1];
1127     torkn1.phase52[torkn1.ntor5] = se1[1];
1128     torkn1.tv53[torkn1.ntor5] = v1[2];
1129     torkn1.phase53[torkn1.ntor5] = se1[2];
1130     numeral(ia,pa,3);
1131     numeral(ib,pb,3);
1132     numeral(ic,pc,3);
1133     numeral(id,pd,3);
1134     strcpy(pt,pa);
1135     strcat(pt,pb); strcat(pt,pc); strcat(pt,pd);
1136     strcpy(torkn1.kv5[torkn1.ntor5],pt);
1137     torkn1.ntor5++;
1138     }
1139     } else
1140     {
1141     message_alert("Error reading Torsion atom types in added constants file","Error");
1142     }
1143     } else if (strcmp(iptemp,"vdw") == 0)
1144     {
1145     sscanf(line,"%s %d %f %f %d %d %d",dummy,&ia,&f1,&f2,&if3,&if4,&if5);
1146     fprintf(pcmoutfile,"VDW: AtomTypes %d Rad %f Eps %f \n",ia,f1,f2);
1147     vdw1.rad[ia] = f1;
1148     vdw1.eps[ia] = f2;
1149     vdw1.lpd[ia] = if3;
1150     vdw1.ihdon[ia] = if4;
1151     vdw1.ihtyp[ia] = if5;
1152     } else if (strcmp(iptemp,"metal") == 0)
1153     {
1154     sscanf(line,"%s %d %f %f",dummy,&ia,&f1,&f2);
1155     fprintf(pcmoutfile,"Metal: AtomTypes %d Rad %f Eps %f \n",ia,f1,f2);
1156     metaldata.radius[ia] = f1;
1157     metaldata.eps[ia] = f2;
1158     } else if (strcmp(iptemp,"vdwpr") == 0)
1159     {
1160     sscanf(line,"%s %d %d %f %f",dummy, &ia, &ib, &f1,&f2);
1161     fprintf(pcmoutfile,"VDWPR: AtomTypes %d %d Rad %f Eps %f \n",ia,ib,f1,f2);
1162     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE)
1163     {
1164     iz = check_vdwpr(ia,ib,f1,f2);
1165     if (iz == FALSE)
1166     {
1167     numeral(ia,pa,3);
1168     numeral(ib,pb,3);
1169     strcpy(pt,pa); strcat(pt,pb);
1170     strcpy(vdwpr_k.kv[vdwpr_k .nvdwpr],pt);
1171     vdwpr_k.ia1[vdwpr_k .nvdwpr] = ia;
1172     vdwpr_k.ia2[vdwpr_k .nvdwpr] = ib;
1173     vdwpr_k.radius[vdwpr_k .nvdwpr] = f1;
1174     vdwpr_k.eps[vdwpr_k .nvdwpr] = f2;
1175     vdwpr_k .nvdwpr++;
1176     }
1177     } else
1178     {
1179     message_alert("Error reading VDWPR atom types in added constants file","Error");
1180     }
1181     } else if (strcmp(iptemp,"opbend") == 0)
1182     {
1183     sscanf( line, "%s %d %d %d %d %f", dummy, &ia, &ib, &ic,&id,&f1 );
1184     fprintf(pcmoutfile,"OPBEND: AtomTypes %d %d %d %d Const %f \n",ia,ib,ic,id,f1);
1185     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE)
1186     {
1187     iz = check_opbend(ia,ib,ic,id,f1);
1188     if (iz == FALSE)
1189     {
1190     numeral(ia,pa,3);
1191     numeral(ib,pb,3);
1192     numeral(ic,pc,3);
1193     numeral(id,pd,3);
1194     strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc); strcat(pt,pd);
1195     strcpy(ooplane_k.iopb[ooplane_k.nopbend],pt);
1196     ooplane_k.nopbend++;
1197     }
1198     } else
1199     {
1200     message_alert("Error reading Opbend atom types in added constants file","Error");
1201     }
1202     } else if (strcmp(iptemp,"strbnd") == 0)
1203     {
1204     id = 0;
1205     sscanf(line,"%s %d %d %d %f %f %f",dummy, &ia, &ib, &ic,
1206     &f1,&f2,&f3);
1207     fprintf(pcmoutfile,"STRBEND: AtomTypes %d %d Const %f %f %f\n",ia,ib,f1,f2,f3);
1208     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE && ic < MAXATOMTYPE)
1209     {
1210     iz = check_strbnd(ia,ib,ic,f1,f2,f3);
1211     if (iz == FALSE)
1212     {
1213     numeral(ia,pa,3);
1214     numeral(ib,pb,3);
1215     numeral(ic,pc,3);
1216     strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc);
1217     strcpy(crossterm_k.stbn[crossterm_k.nstrbnd],pt);
1218     crossterm_k.stbncon[crossterm_k.nstrbnd][0] = f1;
1219     crossterm_k.stbncon[crossterm_k.nstrbnd][1] = f2;
1220     crossterm_k.stbncon[crossterm_k.nstrbnd][2] = f3;
1221     crossterm_k.stbnindex[crossterm_k.nstrbnd] = 0;
1222     crossterm_k.nstrbnd++;
1223     }
1224     } else
1225     {
1226     message_alert("Error reading Strbend atom types in added constants file","Error");
1227     }
1228     } else if (strcmp(iptemp,"dipole") == 0)
1229     {
1230     sscanf(line,"%s %d %d %f",dummy,&ia,&ib,&f1);
1231     fprintf(pcmoutfile,"DIPOLE: AtomTypes %d %d Bond Moment %f \n",ia,ib,f1);
1232     if (ia < MAXATOMTYPE && ib < MAXATOMTYPE)
1233     {
1234     iz = check_dipoleconst(ia,ib,f1);
1235     if (iz == FALSE)
1236     {
1237     dipole_k.bmom[dipole_k.ndipole] = f1;
1238     numeral(ia,pa,3);
1239     numeral(ib,pb,3);
1240     strcpy(pt,pa); strcat(pt,pb);
1241     strcpy(dipole_k.kb[dipole_k.ndipole],pt);
1242     dipole_k.ndipole++;
1243     }
1244     } else
1245     {
1246     message_alert("Error reading Dipole atom types in added constants file","Error");
1247     }
1248     }
1249     }
1250     fclose(wfile);
1251     }
1252     /* ========================================== */
1253     int check_vdwpr(int ia, int ib,float f1, float f2)
1254     {
1255     int i;
1256     char pa[3],pb[3],pt[13];
1257    
1258     numeral(ia,pa,3);
1259     numeral(ib,pb,3);
1260     strcpy(pt,pa);
1261     strcat(pt,pb);
1262     for (i=0; i < vdwpr_k .nvdwpr; i++)
1263     {
1264     if (strcmp(pt,vdwpr_k.kv[i]) == 0)
1265     {
1266     vdwpr_k.radius[i] = f1;
1267     vdwpr_k.eps[i] = f2;
1268     return TRUE;
1269     }
1270     }
1271     return FALSE;
1272     }
1273     /* ========================================== */
1274     int check_strbnd(int ia, int ib, int ic,float f1, float f2, float f3)
1275     {
1276     int i;
1277     char pa[3],pb[3],pc[3],pt[13];
1278    
1279     numeral(ia,pa,3);
1280     numeral(ib,pb,3);
1281     numeral(ic,pc,3);
1282     strcpy(pt,pa);
1283     strcat(pt,pb);
1284     strcat(pt,pc);
1285     for (i=0; i < crossterm_k.nstrbnd; i++)
1286     {
1287     if (strcmp(pt,crossterm_k.stbn[i]) == 0)
1288     {
1289     crossterm_k.stbncon[i][0] = f1;
1290     crossterm_k.stbncon[i][1] = f2;
1291     crossterm_k.stbncon[i][2] = f3;
1292     return TRUE;
1293     }
1294     }
1295     return FALSE;
1296     }
1297     /* ========================================== */
1298     int check_opbend(int ia,int ib,int ic,int id, float ftemp)
1299     {
1300     int i;
1301     char pa[3],pb[3],pc[3],pd[3],pt[13];
1302     numeral(ia,pa,3);
1303     numeral(ib,pb,3);
1304     numeral(ic,pc,3);
1305     numeral(id,pd,3);
1306     strcpy(pt,pa);
1307     strcat(pt,pb);
1308     strcat(pt,pc);
1309     strcat(pt,pd);
1310     for (i=0; i < ooplane_k.nopbend; i++)
1311     {
1312     if (strcmp(pt,ooplane_k.iopb[i]) == 0)
1313     {
1314     ooplane_k.copb[i] = ftemp;
1315     return TRUE;
1316     }
1317     }
1318     return FALSE;
1319     }
1320     /* ========================================== */
1321     int check_dipoleconst(int ia,int ib,float bmom)
1322     {
1323     int i;
1324     char pa[3],pb[3],pt[13];
1325    
1326     numeral(ia,pa,3);
1327     numeral(ib,pb,3);
1328     strcpy(pt,pa); strcat(pt,pb);
1329     for (i=0; i < dipole_k.ndipole; i++)
1330     {
1331     if (strcmp(pt,dipole_k.kb[i]) == 0)
1332     {
1333     dipole_k.bmom[i] = bmom;
1334     return TRUE;
1335     }
1336     }
1337     return FALSE;
1338     }
1339     /* ========================================== */
1340     int check_torsionconst(int ia,int ib,int ic,int id,float v1,float v2, float v3,
1341     int ip1, int ip2, int ip3)
1342     {
1343     int i;
1344     char pa[3],pb[3],pc[3],pd[3],pt[13];
1345    
1346     numeral(ia,pa,3);
1347     numeral(ib,pb,3);
1348     numeral(ic,pc,3);
1349     numeral(id,pd,3);
1350     strcpy(pt,pa);
1351     strcat(pt,pb);
1352     strcat(pt,pc);
1353     strcat(pt,pd);
1354     for (i= 0; i < torkn1.ntor; i++)
1355     {
1356     if (strcmp(pt,torkn1.kv[i]) == 0)
1357     {
1358     torkn1.tv1[i] = v1;
1359     torkn1.tv2[i] = v2;
1360     torkn1.tv3[i] = v3;
1361     return TRUE;
1362     }
1363     }
1364     return FALSE;
1365     }
1366     /* ========================================== */
1367     int check_torsion4const(int ia,int ib,int ic,int id,float v1,float v2, float v3,
1368     int ip1, int ip2, int ip3)
1369     {
1370     int i;
1371     char pa[3],pb[3],pc[3],pd[3],pt[13];
1372    
1373     numeral(ia,pa,3);
1374     numeral(ib,pb,3);
1375     numeral(ic,pc,3);
1376     numeral(id,pd,3);
1377     strcpy(pt,pa);
1378     strcat(pt,pb);
1379     strcat(pt,pc);
1380     strcat(pt,pd);
1381     for (i= 0; i < torkn1.ntor4; i++)
1382     {
1383     if (strcmp(pt,torkn1.kv4[i]) == 0)
1384     {
1385     torkn1.tv41[i] = v1;
1386     torkn1.tv42[i] = v2;
1387     torkn1.tv43[i] = v3;
1388     return TRUE;
1389     }
1390     }
1391     return FALSE;
1392     }
1393     /* ========================================== */
1394     int check_torsion5const(int ia,int ib,int ic,int id,float v1,float v2, float v3,
1395     int ip1, int ip2, int ip3)
1396     {
1397     int i;
1398     char pa[3],pb[3],pc[3],pd[3],pt[13];
1399    
1400     numeral(ia,pa,3);
1401     numeral(ib,pb,3);
1402     numeral(ic,pc,3);
1403     numeral(id,pd,3);
1404     strcpy(pt,pa);
1405     strcat(pt,pb);
1406     strcat(pt,pc);
1407     strcat(pt,pd);
1408     for (i= 0; i < torkn1.ntor5; i++)
1409     {
1410     if (strcmp(pt,torkn1.kv5[i]) == 0)
1411     {
1412     torkn1.tv51[i] = v1;
1413     torkn1.tv52[i] = v2;
1414     torkn1.tv53[i] = v3;
1415     return TRUE;
1416     }
1417     }
1418     return FALSE;
1419     }
1420     /* ========================================== */
1421     int check_angleconst(int ia,int ib,int ic,float f1, float f2,float f3,float f4)
1422     {
1423     int i;
1424     char pa[3],pb[3],pc[3],pt[13];
1425    
1426     numeral(ia,pa,3);
1427     numeral(ib,pb,3);
1428     numeral(ic,pc,3);
1429     strcpy(pt,pa);
1430     strcat(pt,pb);
1431     strcat(pt,pc);
1432     for (i=0; i < angk1.nang; i++)
1433     {
1434     if (strcmp(pt,angk1.ktype[i]) == 0)
1435     {
1436     angk1.con[i] = f1;
1437     angk1.ang[i][0] = f2;
1438     angk1.ang[i][1] = f3;
1439     angk1.ang[i][2] = f4;
1440     return TRUE;
1441     }
1442     }
1443     return FALSE;
1444     }
1445     /* ========================================== */
1446     int check_angle5const(int ia,int ib,int ic,float f1, float f2,float f3,float f4)
1447     {
1448     int i;
1449     char pa[3],pb[3],pc[3],pt[13];
1450    
1451     numeral(ia,pa,3);
1452     numeral(ib,pb,3);
1453     numeral(ic,pc,3);
1454     strcpy(pt,pa);
1455     strcat(pt,pb);
1456     strcat(pt,pc);
1457     for (i=0; i < angk1.nang5; i++)
1458     {
1459     if (strcmp(pt,angk1.ktype5[i]) == 0)
1460     {
1461     angk1.con5[i] = f1;
1462     angk1.ang5[i][0] = f2;
1463     angk1.ang5[i][1] = f3;
1464     angk1.ang5[i][2] = f4;
1465     return TRUE;
1466     }
1467     }
1468     return FALSE;
1469     }
1470     /* ========================================== */
1471     int check_angle4const(int ia,int ib,int ic,float f1, float f2,float f3,float f4)
1472     {
1473     int i;
1474     char pa[3],pb[3],pc[3],pt[13];
1475    
1476     numeral(ia,pa,3);
1477     numeral(ib,pb,3);
1478     numeral(ic,pc,3);
1479     strcpy(pt,pa);
1480     strcat(pt,pb);
1481     strcat(pt,pc);
1482     for (i=0; i < angk1.nang4; i++)
1483     {
1484     if (strcmp(pt,angk1.ktype4[i]) == 0)
1485     {
1486     angk1.con4[i] = f1;
1487     angk1.ang4[i][0] = f2;
1488     angk1.ang4[i][1] = f3;
1489     angk1.ang4[i][2] = f4;
1490     return TRUE;
1491     }
1492     }
1493     return FALSE;
1494     }
1495     /* ========================================== */
1496     int check_angle3const(int ia,int ib,int ic,float f1, float f2,float f3,float f4)
1497     {
1498     int i;
1499     char pa[3],pb[3],pc[3],pt[13];
1500    
1501     numeral(ia,pa,3);
1502     numeral(ib,pb,3);
1503     numeral(ic,pc,3);
1504     strcpy(pt,pa);
1505     strcat(pt,pb);
1506     strcat(pt,pc);
1507     for (i=0; i < angk1.nang3; i++)
1508     {
1509     if (strcmp(pt,angk1.ktype3[i]) == 0)
1510     {
1511     angk1.con3[i] = f1;
1512     angk1.ang3[i][0] = f2;
1513     angk1.ang3[i][1] = f3;
1514     angk1.ang3[i][2] = f4;
1515     return TRUE;
1516     }
1517     }
1518     return FALSE;
1519     }
1520     /* ========================================== */
1521     int check_bondconst(int ia,int ib,float f1, float f2)
1522     {
1523     int i;
1524     char pa[3],pb[3],pt[13];
1525    
1526     numeral(ia,pa,3);
1527     numeral(ib,pb,3);
1528     strcpy(pt,pa);
1529     strcat(pt,pb);
1530     for (i=0; i < bondk1.nbnd; i++)
1531     {
1532     if (strcmp(pt,bondk1.kb[i]) == 0)
1533     {
1534     bondk1.s[i] = f1;
1535     bondk1.t[i] = f2;
1536     return TRUE;
1537     }
1538     }
1539     return FALSE;
1540     }
1541     /* ========================================== */
1542     int check_bond5const(int ia,int ib,float f1, float f2)
1543     {
1544     int i;
1545     char pa[3],pb[3],pt[13];
1546    
1547     numeral(ia,pa,3);
1548     numeral(ib,pb,3);
1549     strcpy(pt,pa);
1550     strcat(pt,pb);
1551     for (i=0; i < bondk1.nbnd5; i++)
1552     {
1553     if (strcmp(pt,bondk1.kb5[i]) == 0)
1554     {
1555     bondk1.s5[i] = f1;
1556     bondk1.t5[i] = f2;
1557     return TRUE;
1558     }
1559     }
1560     return FALSE;
1561     }
1562     /* ========================================== */
1563     int check_bond4const(int ia,int ib,float f1, float f2)
1564     {
1565     int i;
1566     char pa[3],pb[3],pt[13];
1567    
1568     numeral(ia,pa,3);
1569     numeral(ib,pb,3);
1570     strcpy(pt,pa);
1571     strcat(pt,pb);
1572     for (i=0; i < bondk1.nbnd4; i++)
1573     {
1574     if (strcmp(pt,bondk1.kb4[i]) == 0)
1575     {
1576     bondk1.s4[i] = f1;
1577     bondk1.t4[i] = f2;
1578     return TRUE;
1579     }
1580     }
1581     return FALSE;
1582     }
1583     /* ========================================== */
1584     int check_bond3const(int ia,int ib,float f1, float f2)
1585     {
1586     int i;
1587     char pa[3],pb[3],pt[13];
1588    
1589     numeral(ia,pa,3);
1590     numeral(ib,pb,3);
1591     strcpy(pt,pa);
1592     strcat(pt,pb);
1593     for (i=0; i < bondk1.nbnd3; i++)
1594     {
1595     if (strcmp(pt,bondk1.kb3[i]) == 0)
1596     {
1597     bondk1.s3[i] = f1;
1598     bondk1.t3[i] = f2;
1599     return TRUE;
1600     }
1601     }
1602     return FALSE;
1603     }
1604     /* ============================================= */
1605     void read_datafiles(char *datafile)
1606     {
1607     char filename[256];
1608    
1609     char *ev = NULL;
1610    
1611     if ( (ev=getenv("ENGINE_DIR")) != NULL)
1612     {
1613     strcpy(filename,ev);
1614     strcat(filename,"/");
1615     strcat(filename,datafile);
1616     } else
1617     strcpy(filename,datafile);
1618     read_parameterfile(filename);
1619     return;
1620     }
1621     // =================================================
1622     void read_parameterfile(char *string)
1623     {
1624     char line[151], dumm[21], iptemp[21];
1625     char pa[4],pb[4],pt[7];
1626     char pc[4],pd[4],pang[10],ptor[13];
1627     int iz;
1628     int ihtype,lpde,ihdonor;
1629     float radius,epsilon,alpha,ntmp,atmp,gtmp;
1630     float v1[6];
1631     int se1[6];
1632     int iser, inumber, iligand, iclass, iclass1, iclass2, ivalence;
1633     char symbol[3], descript[25];
1634     float wtt;
1635     float charge, fchrg,tchrg;
1636     int i, iatm1, iatm2, ii, ja,
1637     jb, kk, kp1, kp2, kp3, kp4, kt1, kt2, kt3;
1638     FILE *datafile;
1639    
1640    
1641     datafile = fopen(string, "rt");
1642    
1643     if (datafile == NULL)
1644     {
1645     char message[80];
1646     sprintf(message,"Unable to open the data file %s.\nPlease check that this file was installed\n and is in the same directory as PCWIN",string);
1647     message_alert(message,"Read Parameter");
1648     printf("Unable to open the data file %s.\nPlease check that this file was installed\n and is in the same directory as PCWIN\n",string);
1649     fclose(datafile);
1650     return;
1651     }
1652    
1653     while ( FetchRecord(datafile,line))
1654     {
1655     sscanf(line,"%s",iptemp);
1656     /* force field descriptors */
1657     if (strcmp(iptemp,"forcefield") == 0)
1658     {
1659     sscanf(line,"%s %s",dumm, field.name);
1660     if (strcmp(field.name,"AMBER95") == 0)
1661     field.type = AMBER;
1662     else if (strcmp(field.name,"MMX") == 0)
1663     field.type = MMX;
1664     else if (strcmp(field.name,"MM2-1991") == 0)
1665     field.type = MM2;
1666     else if (strcmp(field.name,"MM2-PLUS") == 0)
1667     field.type = MM2;
1668     else if (strcmp(field.name,"MM3-1992") == 0 || strcmp(field.name,"MM3-1996") == 0 )
1669     field.type = MM3;
1670     else if (strcmp(field.name,"CHARMM22-PROTEIN") == 0)
1671     field.type = CHARMM;
1672     else if (strcmp(field.name,"MMFF94") == 0)
1673     field.type = MMFF94;
1674     else if (strcmp(field.name,"OPLSAA") == 0)
1675     field.type = OPLSAA;
1676     else
1677     field.type = UNKNOWN;
1678     } else if (strcmp(iptemp,"bondunit") == 0)
1679     {
1680     sscanf(line,"%s %f",dumm, &field.bondunit);
1681     units.bndunit = field.bondunit;
1682     } else if (strcmp(iptemp,"bond-cubic") == 0)
1683     {
1684     sscanf(line,"%s %f",dumm, &field.bond_cubic);
1685     units.cbnd = field.bond_cubic;
1686     } else if (strcmp(iptemp,"bond-quartic") == 0)
1687     {
1688     sscanf(line,"%s %f",dumm, &field.bond_quartic);
1689     units.qbnd = field.bond_quartic;
1690     } else if (strcmp(iptemp,"angleunit") == 0)
1691     {
1692     sscanf(line,"%s %f",dumm, &field.angleunit);
1693     units.angunit = field.angleunit;
1694     } else if (strcmp(iptemp,"angle-cubic") == 0)
1695     {
1696     sscanf(line,"%s %f",dumm, &field.angle_cubic);
1697     units.cang = field.angle_cubic;
1698     } else if (strcmp(iptemp,"angle-quartic") == 0)
1699     {
1700     sscanf(line,"%s %f",dumm, &field.angle_quartic);
1701     units.qang = field.angle_quartic;
1702     } else if (strcmp(iptemp,"angle-pentic") == 0)
1703     {
1704     sscanf(line,"%s %f",dumm, &field.angle_pentic);
1705     units.pang = field.angle_pentic;
1706     } else if (strcmp(iptemp,"angle-sextic") == 0)
1707     {
1708     sscanf(line,"%s %f",dumm, &field.angle_sextic);
1709     units.sang = field.angle_sextic;
1710     } else if (strcmp(iptemp,"str-bndunit") == 0)
1711     {
1712     sscanf(line,"%s %f",dumm, &field.str_bndunit);
1713     units.stbnunit = field.str_bndunit;
1714     } else if (strcmp(iptemp,"ang-angunit") == 0)
1715     {
1716     sscanf(line,"%s %f",dumm, &field.ang_angunit);
1717     units.aaunit = field.ang_angunit;
1718     } else if (strcmp(iptemp,"torsionunit") == 0)
1719     {
1720     sscanf(line,"%s %f",dumm, &field.torsionunit);
1721     units.torsunit = field.torsionunit;
1722     } else if (strcmp(iptemp,"str-torunit") == 0)
1723     {
1724     sscanf(line,"%s %f",dumm, &field.str_torunit);
1725     units.storunit = field.str_torunit;
1726     } else if (strcmp(iptemp,"vdwtype") == 0)
1727     {
1728     sscanf(line,"%s %s",dumm, field.vdwtype);
1729     if (strcmp(field.vdwtype ,"LENNARD-JONES") == 0)
1730     pot.use_lj = TRUE;
1731     else if (strcmp(field.vdwtype ,"BUCKINGHAM") == 0)
1732     pot.use_buck = TRUE;
1733     else if (strcmp(field.vdwtype ,"BUFFERED-14-7") == 0)
1734     pot.use_hal = TRUE;
1735     else if (strcmp(field.vdwtype ,"BGAUSSIAN") == 0)
1736     pot.use_gauss = TRUE;
1737     } else if (strcmp(iptemp,"radiustype") == 0)
1738     {
1739     sscanf(line,"%s %s",dumm, field.radiustype);
1740     } else if (strcmp(iptemp,"radiussize") == 0)
1741     {
1742     sscanf(line,"%s %s",dumm, field.radiussize);
1743     } else if (strcmp(iptemp,"radiusrule") == 0)
1744     {
1745     sscanf(line,"%s %s",dumm, field.radiusrule);
1746     } else if (strcmp(iptemp,"epsilonrule") == 0)
1747     {
1748     sscanf(line,"%s %s",dumm, field.epsrule);
1749     } else if (strcmp(iptemp,"a-expterm") == 0)
1750     {
1751     sscanf(line,"%s %f",dumm, &field.a_expterm);
1752     units.aterm = field.a_expterm;
1753     } else if (strcmp(iptemp,"b-expterm") == 0)
1754     {
1755     sscanf(line,"%s %f",dumm, &field.b_expterm);
1756     units.bterm = field.b_expterm;
1757     } else if (strcmp(iptemp,"c-expterm") == 0)
1758     {
1759     sscanf(line,"%s %f",dumm, &field.c_expterm);
1760     units.cterm = field.c_expterm;
1761     } else if (strcmp(iptemp,"vdw-14-scale") == 0)
1762     {
1763     sscanf(line,"%s %f",dumm, &field.vdw_14scale);
1764     units.v14scale = field.vdw_14scale;
1765     } else if (strcmp(iptemp,"dielectric") == 0)
1766     {
1767     sscanf(line,"%s %f",dumm, &field.dielectric);
1768     if (user.dielec == FALSE)
1769     units.dielec = field.dielectric;
1770     } else if (strcmp(iptemp,"chg-14-scale") == 0)
1771     {
1772     sscanf(line,"%s %f",dumm, &field.chg_14scale);
1773     units.chgscale = field.chg_14scale;
1774     } else if (strcmp(iptemp,"atom") == 0) /* atom type descriptors */
1775     {
1776     if (atom_k.natomtype >= MAXATOMTYPE )
1777     {
1778     message_alert("Error - Too many atom types","Read Parameter");
1779     printf("Maximum number of atom types exceeded. Others will be ignored\n");
1780     fclose(datafile);
1781     return;
1782     }
1783    
1784     sscanf(line, "%s %d %s %22c %d %f %d %d %d %d %d",dumm,&iser, symbol, descript, &inumber, &wtt,
1785     &iligand, &ivalence, &iclass, &iclass1, &iclass2);
1786    
1787     atom_k.type[iser] = iser;
1788     strcpy(atom_k.symbol[iser], symbol);
1789     strcpy(atom_k.description[iser], descript);
1790     atom_k.description[iser][20] = '\0';
1791     atom_k.number[iser] = inumber;
1792     atom_k.weight[iser] = wtt;
1793     atom_k.ligands[iser] = iligand;
1794     atom_k.tclass[iser] = iclass;
1795     atom_k.valency[iser] = ivalence;
1796     atom_k.tclass1[iser] = iclass1;
1797     atom_k.tclass2[iser] = iclass2;
1798     atom_k.natomtype++;
1799     } else if ( strcmp(iptemp,"metal") == 0) /* metal data */
1800     {
1801     if (metaldata.nmetal > 200)
1802     {
1803     message_alert("Error-Too many metals in Parameter file","Read Parameter");
1804     fclose(datafile);
1805     return;
1806     }
1807     sscanf(line,"%s %d %s %f %f",dumm,&metaldata.type[metaldata.nmetal], metaldata.name[metaldata.nmetal],&metaldata.radius[metaldata.nmetal],
1808     &metaldata.eps[metaldata.nmetal]);
1809     metaldata.nmetal++;
1810     } else if( strcmp(iptemp,"bond") == 0 ) /* bond constants */
1811     {
1812     if (bondk1.nbnd >= MAXBONDCONST)
1813     {
1814     message_alert("Error - Too many bond constants","Read Parameter");
1815     printf("Maximum number of bond constants exceeded. Others will be ignored\n");
1816     fclose(datafile);
1817     return;
1818     }
1819    
1820     sscanf( line, "%s %d %d %f %f", dumm, &ii, &kk,
1821     &bondk1.s[bondk1.nbnd], &bondk1.t[bondk1.nbnd]);
1822     numeral(ii,pa,3);
1823     numeral(kk,pb,3);
1824     strcpy(pt,pa);
1825     strcat(pt,pb);
1826     strcpy(bondk1.kb[bondk1.nbnd],pt);
1827     bondk1.nbnd++;
1828     } else if( strcmp(iptemp,"bond3") == 0 ) /* bond constants */
1829     {
1830     if (bondk1.nbnd3 >= MAXBOND3CONST)
1831     {
1832     message_alert("Error - Too many bond3 constants","Read Parameter");
1833     printf("Maximum number of bond3 constants exceeded. Others will be ignored\n");
1834     fclose(datafile);
1835     return;
1836     }
1837    
1838     sscanf( line, "%s %d %d %f %f", dumm, &ii, &kk,
1839     &bondk1.s3[bondk1.nbnd3], &bondk1.t3[bondk1.nbnd3]);
1840     numeral(ii,pa,3);
1841     numeral(kk,pb,3);
1842     strcpy(pt,pa);
1843     strcat(pt,pb);
1844     strcpy(bondk1.kb3[bondk1.nbnd3],pt);
1845     // bondk1.kb3[bondk1.nbnd3] = ii*100 + kk;
1846     bondk1.nbnd3++;
1847     } else if( strcmp(iptemp,"bond4") == 0 ) /* bond constants */
1848     {
1849     if (bondk1.nbnd4 >= MAXBOND4CONST)
1850     {
1851     message_alert("Error - Too many bond4 constants","Read Parameter");
1852     printf("Maximum number of bond4 constants exceeded. Others will be ignored\n");
1853     fclose(datafile);
1854     return;
1855     }
1856    
1857     sscanf( line, "%s %d %d %f %f", dumm, &ii, &kk,
1858     &bondk1.s4[bondk1.nbnd4], &bondk1.t4[bondk1.nbnd4]);
1859     numeral(ii,pa,3);
1860     numeral(kk,pb,3);
1861     strcpy(pt,pa);
1862     strcat(pt,pb);
1863     strcpy(bondk1.kb4[bondk1.nbnd4],pt);
1864     // bondk1.kb4[bondk1.nbnd4] = ii*100 + kk;
1865     bondk1.nbnd4++;
1866     } else if( strcmp(iptemp,"bond5") == 0 ) /* bond constants */
1867     {
1868     if (bondk1.nbnd5>= MAXBOND5CONST)
1869     {
1870     message_alert("Error - Too many bond5 constants","Read Parameter");
1871     printf("Maximum number of bond5 constants exceeded. Others will be ignored\n");
1872     fclose(datafile);
1873     return;
1874     }
1875    
1876     sscanf( line, "%s %d %d %f %f", dumm, &ii, &kk,
1877     &bondk1.s5[bondk1.nbnd5], &bondk1.t5[bondk1.nbnd5]);
1878     numeral(ii,pa,3);
1879     numeral(kk,pb,3);
1880     strcpy(pt,pa);
1881     strcat(pt,pb);
1882     strcpy(bondk1.kb5[bondk1.nbnd5],pt);
1883     bondk1.nbnd5++;
1884     } else if( strcmp(iptemp,"bonddel") == 0 ) /* bond constants */
1885     {
1886     if (bondk1.ndeloc>= MAXBONDDELOC)
1887     {
1888     message_alert("Error - Too many delocalized bond constants","Read Parameter");
1889     printf("Maximum number of delocalized bond constants exceeded. Others will be ignored\n");
1890     fclose(datafile);
1891     return;
1892     }
1893    
1894     sscanf( line, "%s %d %d %f %f", dumm, &ii, &kk,
1895     &bondk1.sdel[bondk1.ndeloc], &bondk1.tdel[bondk1.ndeloc]);
1896     numeral(ii,pa,3);
1897     numeral(kk,pb,3);
1898     strcpy(pt,pa);
1899     strcat(pt,pb);
1900     strcpy(bondk1.kbdel[bondk1.ndeloc],pt);
1901     bondk1.ndeloc++;
1902     } else if (strcmp(iptemp, "electroi") == 0)
1903     {
1904     sscanf(line,"%s %d %d %d %f",dumm,&electroneg.itype[electroneg.nelecti],
1905     &electroneg.ibond[electroneg.nelecti],
1906     &electroneg.iattach[electroneg.nelecti],
1907     &electroneg.icorr[electroneg.nelecti]);
1908     electroneg.nelecti++;
1909     } else if (strcmp(iptemp, "electroj") == 0)
1910     {
1911     sscanf(line,"%s %d %d %d %f",dumm,&electroneg.jtype[electroneg.nelectj],
1912     &electroneg.jbond[electroneg.nelectj],
1913     &electroneg.jattach[electroneg.nelectj],
1914     &electroneg.jcorr[electroneg.nelectj]);
1915     electroneg.nelectj++;
1916     } else if (strcmp(iptemp, "piatom") == 0)
1917     {
1918     if (piatomk.npiatom > MAXPIATOM)
1919     {
1920     message_alert("Error - Too many piatom constants","Read Parameter");
1921     printf("Maximum number of piatom constants exceeded. Others will be ignored\n");
1922     fclose(datafile);
1923     return;
1924     }
1925     sscanf(line,"%s %d %f %f %f %f %f %f %f %f %d", dumm, &piatomk.kat[piatomk.npiatom],
1926     &piatomk.q[piatomk.npiatom], &piatomk.ion[piatomk.npiatom], &piatomk.emz[piatomk.npiatom],
1927     &piatomk.zor[piatomk.npiatom],&piatomk.zz[piatomk.npiatom], &piatomk.w1[piatomk.npiatom],
1928     &piatomk.w2[piatomk.npiatom], &piatomk.w3[piatomk.npiatom],&piatomk.qp[piatomk.npiatom]);
1929     piatomk.npiatom++;
1930     } else if (strcmp(iptemp, "pibond40") == 0)
1931     {
1932     if (bondpk.npibond40 > 20 )
1933     {
1934     }
1935     bondpk.use_pibond40 = TRUE;
1936     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
1937     &bondpk.bk40[bondpk.npibond40], &bondpk.bl40[bondpk.npibond40], &bondpk.bmom40[bondpk.npibond40],
1938     &bondpk.sslop40[bondpk.npibond40], &bondpk.tslop40[bondpk.npibond40], &bondpk.tslop240[bondpk.npibond40]);
1939     numeral(ii,pa,3);
1940     numeral(kk,pb,3);
1941     strcpy(pt,pa);
1942     strcat(pt,pb);
1943     strcpy(bondpk.kb40[bondpk.npibond40],pt);
1944     bondpk.npibond40++;
1945     } else if (strcmp(iptemp, "pibond50") == 0)
1946     {
1947     if (bondpk.npibond50 > 20 )
1948     {
1949     }
1950     bondpk.use_pibond50 = TRUE;
1951     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
1952     &bondpk.bk50[bondpk.npibond50], &bondpk.bl50[bondpk.npibond50], &bondpk.bmom50[bondpk.npibond50],
1953     &bondpk.sslop50[bondpk.npibond50], &bondpk.tslop50[bondpk.npibond50], &bondpk.tslop250[bondpk.npibond50]);
1954     numeral(ii,pa,3);
1955     numeral(kk,pb,3);
1956     strcpy(pt,pa);
1957     strcat(pt,pb);
1958     strcpy(bondpk.kb50[bondpk.npibond50],pt);
1959     bondpk.npibond50++;
1960     } else if (strcmp(iptemp, "pibond60") == 0)
1961     {
1962     if (bondpk.npibond60 > 20 )
1963     {
1964     }
1965     bondpk.use_pibond60 = TRUE;
1966     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
1967     &bondpk.bk60[bondpk.npibond60], &bondpk.bl60[bondpk.npibond60], &bondpk.bmom60[bondpk.npibond60],
1968     &bondpk.sslop60[bondpk.npibond60], &bondpk.tslop60[bondpk.npibond60], &bondpk.tslop260[bondpk.npibond60]);
1969     numeral(ii,pa,3);
1970     numeral(kk,pb,3);
1971     strcpy(pt,pa);
1972     strcat(pt,pb);
1973     strcpy(bondpk.kb60[bondpk.npibond60],pt);
1974     bondpk.npibond60++;
1975     } else if (strcmp(iptemp, "pibond44i") == 0)
1976     {
1977     if (bondpk.npibond44i > 20 )
1978     {
1979     }
1980     bondpk.use_pibond44i = TRUE;
1981     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
1982     &bondpk.bk44i[bondpk.npibond44i], &bondpk.bl44i[bondpk.npibond44i], &bondpk.bmom44i[bondpk.npibond44i],
1983     &bondpk.sslop44i[bondpk.npibond44i], &bondpk.tslop44i[bondpk.npibond44i], &bondpk.tslop244i[bondpk.npibond44i]);
1984     numeral(ii,pa,3);
1985     numeral(kk,pb,3);
1986     strcpy(pt,pa);
1987     strcat(pt,pb);
1988     strcpy(bondpk.kb44i[bondpk.npibond44i],pt);
1989     bondpk.npibond44i++;
1990     } else if (strcmp(iptemp, "pibond45i") == 0)
1991     {
1992     if (bondpk.npibond45i > 20 )
1993     {
1994     }
1995     bondpk.use_pibond45i = TRUE;
1996     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
1997     &bondpk.bk45i[bondpk.npibond45i], &bondpk.bl45i[bondpk.npibond45i], &bondpk.bmom45i[bondpk.npibond45i],
1998     &bondpk.sslop45i[bondpk.npibond45i], &bondpk.tslop45i[bondpk.npibond45i], &bondpk.tslop245i[bondpk.npibond45i]);
1999     numeral(ii,pa,3);
2000     numeral(kk,pb,3);
2001     strcpy(pt,pa);
2002     strcat(pt,pb);
2003     strcpy(bondpk.kb45i[bondpk.npibond45i],pt);
2004     bondpk.npibond45i++;
2005     } else if (strcmp(iptemp, "pibond46i") == 0)
2006     {
2007     if (bondpk.npibond46i > 20 )
2008     {
2009     }
2010     bondpk.use_pibond46i = TRUE;
2011     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2012     &bondpk.bk46i[bondpk.npibond46i], &bondpk.bl46i[bondpk.npibond46i], &bondpk.bmom46i[bondpk.npibond46i],
2013     &bondpk.sslop46i[bondpk.npibond46i], &bondpk.tslop46i[bondpk.npibond46i], &bondpk.tslop246i[bondpk.npibond46i]);
2014     numeral(ii,pa,3);
2015     numeral(kk,pb,3);
2016     strcpy(pt,pa);
2017     strcat(pt,pb);
2018     strcpy(bondpk.kb46i[bondpk.npibond46i],pt);
2019     bondpk.npibond46i++;
2020     } else if (strcmp(iptemp, "pibond55i") == 0)
2021     {
2022     if (bondpk.npibond55i > 20 )
2023     {
2024     }
2025     bondpk.use_pibond55i = TRUE;
2026     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2027     &bondpk.bk55i[bondpk.npibond55i], &bondpk.bl55i[bondpk.npibond55i], &bondpk.bmom55i[bondpk.npibond55i],
2028     &bondpk.sslop55i[bondpk.npibond55i], &bondpk.tslop55i[bondpk.npibond55i], &bondpk.tslop255i[bondpk.npibond55i]);
2029     numeral(ii,pa,3);
2030     numeral(kk,pb,3);
2031     strcpy(pt,pa);
2032     strcat(pt,pb);
2033     strcpy(bondpk.kb55i[bondpk.npibond55i],pt);
2034     bondpk.npibond55i++;
2035     } else if (strcmp(iptemp, "pibond56i") == 0)
2036     {
2037     if (bondpk.npibond56i > 20 )
2038     {
2039     }
2040     bondpk.use_pibond56i = TRUE;
2041     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2042     &bondpk.bk56i[bondpk.npibond56i], &bondpk.bl56i[bondpk.npibond56i], &bondpk.bmom56i[bondpk.npibond56i],
2043     &bondpk.sslop56i[bondpk.npibond56i], &bondpk.tslop56i[bondpk.npibond56i], &bondpk.tslop256i[bondpk.npibond56i]);
2044     numeral(ii,pa,3);
2045     numeral(kk,pb,3);
2046     strcpy(pt,pa);
2047     strcat(pt,pb);
2048     strcpy(bondpk.kb56i[bondpk.npibond56i],pt);
2049     bondpk.npibond56i++;
2050     } else if (strcmp(iptemp, "pibond66i") == 0)
2051     {
2052     if (bondpk.npibond66i > 20 )
2053     {
2054     }
2055     bondpk.use_pibond66i = TRUE;
2056     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2057     &bondpk.bk66i[bondpk.npibond66i], &bondpk.bl66i[bondpk.npibond66i], &bondpk.bmom66i[bondpk.npibond66i],
2058     &bondpk.sslop66i[bondpk.npibond66i], &bondpk.tslop66i[bondpk.npibond66i], &bondpk.tslop266i[bondpk.npibond66i]);
2059     numeral(ii,pa,3);
2060     numeral(kk,pb,3);
2061     strcpy(pt,pa);
2062     strcat(pt,pb);
2063     strcpy(bondpk.kb66i[bondpk.npibond66i],pt);
2064     bondpk.npibond66i++;
2065     } else if (strcmp(iptemp, "pibond44o") == 0)
2066     {
2067     if (bondpk.npibond44o > 20 )
2068     {
2069     }
2070     bondpk.use_pibond44o = TRUE;
2071     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2072     &bondpk.bk44o[bondpk.npibond44o], &bondpk.bl44o[bondpk.npibond44o], &bondpk.bmom44o[bondpk.npibond44o],
2073     &bondpk.sslop44o[bondpk.npibond44o], &bondpk.tslop44o[bondpk.npibond44o], &bondpk.tslop244o[bondpk.npibond44o]);
2074     numeral(ii,pa,3);
2075     numeral(kk,pb,3);
2076     strcpy(pt,pa);
2077     strcat(pt,pb);
2078     strcpy(bondpk.kb44o[bondpk.npibond44o],pt);
2079     bondpk.npibond44o++;
2080     } else if (strcmp(iptemp, "pibond45o") == 0)
2081     {
2082     if (bondpk.npibond45o > 20 )
2083     {
2084     }
2085     bondpk.use_pibond45o = TRUE;
2086     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2087     &bondpk.bk45o[bondpk.npibond45o], &bondpk.bl45o[bondpk.npibond45o], &bondpk.bmom45o[bondpk.npibond45o],
2088     &bondpk.sslop45o[bondpk.npibond45o], &bondpk.tslop45o[bondpk.npibond45o], &bondpk.tslop245o[bondpk.npibond45o]);
2089     numeral(ii,pa,3);
2090     numeral(kk,pb,3);
2091     strcpy(pt,pa);
2092     strcat(pt,pb);
2093     strcpy(bondpk.kb45o[bondpk.npibond45o],pt);
2094     bondpk.npibond45o++;
2095     } else if (strcmp(iptemp, "pibond46o") == 0)
2096     {
2097     if (bondpk.npibond46o > 20 )
2098     {
2099     }
2100     bondpk.use_pibond46o = TRUE;
2101     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2102     &bondpk.bk46o[bondpk.npibond46o], &bondpk.bl46o[bondpk.npibond46o], &bondpk.bmom46o[bondpk.npibond46o],
2103     &bondpk.sslop46o[bondpk.npibond46o], &bondpk.tslop46o[bondpk.npibond46o], &bondpk.tslop246o[bondpk.npibond46o]);
2104     numeral(ii,pa,3);
2105     numeral(kk,pb,3);
2106     strcpy(pt,pa);
2107     strcat(pt,pb);
2108     strcpy(bondpk.kb46o[bondpk.npibond46o],pt);
2109     bondpk.npibond46o++;
2110     } else if (strcmp(iptemp, "pibond55o") == 0)
2111     {
2112     if (bondpk.npibond55o > 20 )
2113     {
2114     }
2115     bondpk.use_pibond55o = TRUE;
2116     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2117     &bondpk.bk55o[bondpk.npibond55o], &bondpk.bl55o[bondpk.npibond55o], &bondpk.bmom55o[bondpk.npibond55o],
2118     &bondpk.sslop55o[bondpk.npibond55o], &bondpk.tslop55o[bondpk.npibond55o], &bondpk.tslop255o[bondpk.npibond55o]);
2119     numeral(ii,pa,3);
2120     numeral(kk,pb,3);
2121     strcpy(pt,pa);
2122     strcat(pt,pb);
2123     strcpy(bondpk.kb55o[bondpk.npibond55o],pt);
2124     bondpk.npibond55o++;
2125     } else if (strcmp(iptemp, "pibond56o") == 0)
2126     {
2127     if (bondpk.npibond56o > 20 )
2128     {
2129     }
2130     bondpk.use_pibond56o = TRUE;
2131     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2132     &bondpk.bk56o[bondpk.npibond56o], &bondpk.bl56o[bondpk.npibond56o], &bondpk.bmom56o[bondpk.npibond56o],
2133     &bondpk.sslop56o[bondpk.npibond56o], &bondpk.tslop56o[bondpk.npibond56o], &bondpk.tslop256o[bondpk.npibond56o]);
2134     numeral(ii,pa,3);
2135     numeral(kk,pb,3);
2136     strcpy(pt,pa);
2137     strcat(pt,pb);
2138     strcpy(bondpk.kb56o[bondpk.npibond56o],pt);
2139     bondpk.npibond56o++;
2140     } else if (strcmp(iptemp, "pibond66o") == 0)
2141     {
2142     if (bondpk.npibond66o > 20 )
2143     {
2144     }
2145     bondpk.use_pibond66o = TRUE;
2146     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2147     &bondpk.bk66o[bondpk.npibond66o], &bondpk.bl66o[bondpk.npibond66o], &bondpk.bmom66o[bondpk.npibond66o],
2148     &bondpk.sslop66o[bondpk.npibond66o], &bondpk.tslop66o[bondpk.npibond66o], &bondpk.tslop266o[bondpk.npibond66o]);
2149     numeral(ii,pa,3);
2150     numeral(kk,pb,3);
2151     strcpy(pt,pa);
2152     strcat(pt,pb);
2153     strcpy(bondpk.kb66o[bondpk.npibond66o],pt);
2154     bondpk.npibond66o++;
2155     } else if (strcmp(iptemp, "pibond") == 0)
2156     {
2157     if (bondpk.npibond > MAXPIBONDCONST )
2158     {
2159     }
2160     bondpk.use_pibond = TRUE;
2161     sscanf(line,"%s %d %d %f %f %f %f %f %f",dumm, &ii, &kk,
2162     &bondpk.bk[bondpk.npibond], &bondpk.bl[bondpk.npibond], &bondpk.bmom[bondpk.npibond],
2163     &bondpk.sslop[bondpk.npibond], &bondpk.tslop[bondpk.npibond], &bondpk.tslop2[bondpk.npibond]);
2164     numeral(ii,pa,3);
2165     numeral(kk,pb,3);
2166     strcpy(pt,pa);
2167     strcat(pt,pb);
2168     strcpy(bondpk.kb[bondpk.npibond],pt);
2169     bondpk.npibond++;
2170     } else if (strcmp(iptemp, "picorrect") == 0)
2171     {
2172     sscanf(line,"%s %f %f %f %f",dumm,&picorrect.fudge1,&picorrect.fudge2,&picorrect.fudge3,
2173     &picorrect.fudge4);
2174     } else if (strcmp(iptemp,"piangle") == 0)
2175     {
2176     if (angkp1.npiang > MAXPIANGCONST)
2177     {
2178     }
2179     sscanf(line,"%s %d %d %d %f %f %f %f",dumm,&kt1,&kt2,&kt3,&angkp1.pacon[angkp1.npiang],
2180     &angkp1.panat[angkp1.npiang][0],&angkp1.panat[angkp1.npiang][1],&angkp1.panat[angkp1.npiang][1]);
2181     numeral(kt1,pa,3);
2182     numeral(kt2,pb,3);
2183     numeral(kt3,pc,3);
2184     strcpy(pt,pa);
2185     strcat(pt,pb); strcat(pt,pc);
2186     strcpy(angkp1.kpa[angkp1.npiang],pt);
2187     angkp1.npiang++;
2188     } else if (strcmp(iptemp,"dipole") == 0)
2189     {
2190     if (dipole_k.ndipole > MAXBONDCONST)
2191     {
2192     message_alert("Error - Too many bond dipoles","Read Parameter");
2193     printf("Maximum number of bond dipole constants exceeded. Others will be ignored\n");
2194     fclose(datafile);
2195     return;
2196     }
2197     sscanf( line,"%s %d %d %f",dumm, &ii, &kk, &radius);
2198     numeral(ii,pa,3);
2199     numeral(kk,pb,3);
2200     strcpy(pt,pa); strcat(pt,pb);
2201     strcpy(dipole_k.kb[dipole_k.ndipole],pt);
2202     dipole_k.bmom[dipole_k.ndipole] = radius;
2203     dipole_k.ndipole++;
2204     } else if (strcmp(iptemp, "charge") == 0)
2205     {
2206     if (charge_k.ncharge > MAXATOMTYPE)
2207     {
2208     message_alert("Error - Too many atom charges","Read Parameter");
2209     printf("Maximum number of atom charge constants exceeded. Others will be ignored\n");
2210     fclose(datafile);
2211     return;
2212     }
2213     sscanf( line,"%s %d %f", dumm, &charge_k.type[charge_k.ncharge], &charge_k.charge[charge_k.ncharge]);
2214     charge_k.ncharge++;
2215     } else if (strcmp(iptemp, "oplschrg") == 0)
2216     {
2217     if (oplschrg_k.ncharge > MAXOPLS)
2218     {
2219     message_alert("Error - Too many opls charges","Read Parameter");
2220     printf("Maximum number of opls charge constants exceeded. Others will be ignored\n");
2221     fclose(datafile);
2222     return;
2223     }
2224     sscanf(line,"%s %d %f %s\n",dumm,&oplschrg_k.type[oplschrg_k.ncharge],&oplschrg_k.chrg[oplschrg_k.ncharge],
2225     oplschrg_k.chrgstring[oplschrg_k.ncharge]);
2226     oplschrg_k.ncharge++;
2227     } else if (strcmp(iptemp, "amberchrg") == 0)
2228     {
2229     if (amberchrg_k.ncharge > MAXATOMTYPE)
2230     {
2231     message_alert("Error - Too many amber charges","Read Parameter");
2232     printf("Maximum number of amber charge constants exceeded. Others will be ignored\n");
2233     fclose(datafile);
2234     return;
2235     }
2236     for (iz=0;iz < 25; iz++) descript[iz] = ' ';
2237    
2238     sscanf(line,"%s %d %f %s %25c",dumm,&amberchrg_k.type[amberchrg_k.ncharge],
2239     &amberchrg_k.chrg[amberchrg_k.ncharge],amberchrg_k.symbol[amberchrg_k.ncharge], descript);
2240     for (iz=24; iz > 0; iz--)
2241     {
2242     if ( isalpha(descript[iz]) != 0)
2243     {
2244     descript[iz+1] = '\0';
2245     break;
2246     }
2247     }
2248     if (strcmp(descript,"Glycine") == 0)
2249     amberchrg_k.res_type[amberchrg_k.ncharge] = GLY;
2250     else if (strcmp(descript,"Alanine") == 0)
2251     amberchrg_k.res_type[amberchrg_k.ncharge] = ALA;
2252     else if (strcmp(descript,"Valine") == 0)
2253     amberchrg_k.res_type[amberchrg_k.ncharge] = VAL;
2254     else if (strcmp(descript,"Leucine") == 0)
2255     amberchrg_k.res_type[amberchrg_k.ncharge] = LEU;
2256     else if (strcmp(descript,"Isoleucine") == 0)
2257     amberchrg_k.res_type[amberchrg_k.ncharge] = ILE;
2258     else if (strcmp(descript,"Serine") == 0)
2259     amberchrg_k.res_type[amberchrg_k.ncharge] = SER;
2260     else if (strcmp(descript,"Threonine") == 0)
2261     amberchrg_k.res_type[amberchrg_k.ncharge] = THR;
2262     else if (strcmp(descript,"Cysteine (-SH") == 0)
2263     amberchrg_k.res_type[amberchrg_k.ncharge] = CYSH;
2264     else if (strcmp(descript,"Cystine (-SS") == 0)
2265     amberchrg_k.res_type[amberchrg_k.ncharge] = CYS;
2266     else if (strcmp(descript,"Proline") == 0)
2267     amberchrg_k.res_type[amberchrg_k.ncharge] = PRO;
2268     else if (strcmp(descript,"Phenylalanine") == 0)
2269     amberchrg_k.res_type[amberchrg_k.ncharge] = PHE;
2270     else if (strcmp(descript,"Tyrosine") == 0)
2271     amberchrg_k.res_type[amberchrg_k.ncharge] = TYR;
2272     else if (strcmp(descript,"Tryptophan") == 0)
2273     amberchrg_k.res_type[amberchrg_k.ncharge] = TRP;
2274     else if (strcmp(descript,"Histidine") == 0)
2275     amberchrg_k.res_type[amberchrg_k.ncharge] = HISP;
2276     else if (strcmp(descript,"Histidine (HD") == 0)
2277     amberchrg_k.res_type[amberchrg_k.ncharge] = HIS;
2278     else if (strcmp(descript,"Histidine (HE") == 0)
2279     amberchrg_k.res_type[amberchrg_k.ncharge] = HISE;
2280     else if (strcmp(descript,"Aspartic Acid") == 0)
2281     amberchrg_k.res_type[amberchrg_k.ncharge] = ASP;
2282     else if (strcmp(descript,"Asparagine") == 0)
2283     amberchrg_k.res_type[amberchrg_k.ncharge] = ASN;
2284     else if (strcmp(descript,"Glutamic Acid") == 0)
2285     amberchrg_k.res_type[amberchrg_k.ncharge] = GLU;
2286     else if (strcmp(descript,"Glutamine") == 0)
2287     amberchrg_k.res_type[amberchrg_k.ncharge] = GLN;
2288     else if (strcmp(descript,"Methionine") == 0)
2289     amberchrg_k.res_type[amberchrg_k.ncharge] = MET;
2290     else if (strcmp(descript,"Lysine") == 0)
2291     amberchrg_k.res_type[amberchrg_k.ncharge] = LYS;
2292     else if (strcmp(descript,"Arginine") == 0)
2293     amberchrg_k.res_type[amberchrg_k.ncharge] = ARG;
2294     else
2295     amberchrg_k.res_type[amberchrg_k.ncharge] = UNK;
2296     amberchrg_k.ncharge++;
2297     } else if (strcmp(iptemp, "mmffchrg") == 0)
2298     {
2299     if (charge_k.ncharge > MAXATOMTYPE)
2300     {
2301     message_alert("Error - Too many atom charges","Read Parameter");
2302     printf("Maximum number of atom charge constants exceeded. Others will be ignored\n");
2303     fclose(datafile);
2304     return;
2305     }
2306     sscanf( line,"%s %d %f %f %f", dumm, &i, &charge, &fchrg, &tchrg);
2307     charge_k.type[i] = i;
2308     charge_k.charge[i] = charge;
2309     charge_k.formchrg[i] = fchrg;
2310     charge_k.typechrg[i] = tchrg;
2311     } else if (strcmp(iptemp,"bndchrgdel") == 0)
2312     {
2313     if (charge_k.nbndchrgdel > MAXBONDCONST)
2314     {
2315     message_alert("Error - Too many bond charges","Read Parameter");
2316     printf("Maximum number of bond charge constants exceeded. Others will be ignored\n");
2317     fclose(datafile);
2318     return;
2319     }
2320     sscanf(line,"%s %d %d %f",dumm,&kp1,&kp2,&charge_k.bchargedel[charge_k.nbndchrgdel]);
2321     charge_k.btypedel[charge_k.nbndchrgdel] = kp1*100+kp2;
2322     charge_k.nbndchrgdel++;
2323     } else if (strcmp(iptemp,"bndchrg") == 0)
2324     {
2325     if (charge_k.nbndchrg > MAXBONDCONST)
2326     {
2327     message_alert("Error - Too many bond charges","Read Parameter");
2328     printf("Maximum number of bond charge constants exceeded. Others will be ignored\n");
2329     fclose(datafile);
2330     return;
2331     }
2332     sscanf(line,"%s %d %d %f",dumm,&kp1,&kp2,&charge_k.bcharge[charge_k.nbndchrg]);
2333     charge_k.btype[charge_k.nbndchrg] = kp1*100+kp2;
2334     charge_k.nbndchrg++;
2335     } else if (strcmp(iptemp,"vdwmmff") == 0)
2336     {
2337     if (vdw1.nvdw > MAXVDWCONST)
2338     {
2339     message_alert("Error - Too many vdw constants","Read Parameter");
2340     printf("Maximum number of vdw constants exceeded. Others will be ignored\n");
2341     fclose(datafile);
2342     return;
2343     }
2344     sscanf( line, "%s %d %f %f %f %f %s", dumm, &i, &alpha, &ntmp, &atmp, &gtmp, symbol);
2345     vdw1.alpha[i] = alpha;
2346     vdw1.n[i] = ntmp;
2347     vdw1.a[i] = atmp;
2348     vdw1.g[i] = gtmp;
2349     strcpy(vdw1.da[i],symbol);
2350     vdw1.nvdw++;
2351     } else if( strcmp(iptemp,"vdw") == 0 )
2352     {
2353     if (vdw1.nvdw > MAXVDWCONST)
2354     {
2355     message_alert("Error - Too many vdw constants","Read Parameter");
2356     printf("Maximum number of vdw constants exceeded. Others will be ignored\n");
2357     fclose(datafile);
2358     return;
2359     }
2360     sscanf( line, "%s %d %f %f %d %d %d", dumm, &i, &radius, &epsilon, &lpde, &ihtype, &ihdonor);
2361    
2362     vdw1.rad[i] = radius;
2363     vdw1.eps[i] = epsilon;
2364     vdw1.lpd[i] = lpde;
2365     vdw1.ihdon[i] = ihdonor;
2366     vdw1.ihtyp[i] = ihtype;
2367     vdw1.nvdw++;
2368     }
2369     /* torsion read */
2370     else if( strcmp(iptemp,"torsion4") == 0 )
2371     {
2372     if (torkn1.ntor4 >= MAXTOR4CONST)
2373     {
2374     message_alert("Error - Too many torsion 4 constants","Read Parameter");
2375     printf("Maximum number of torsion 4 constants exceeded. Others will be ignored\n");
2376     fclose(datafile);
2377     return;
2378     }
2379     for(i=0; i < 6; i++)
2380     v1[i] = se1[i] = 0.0;
2381     iz = sscanf(line, "%s %d %d %d %d %f %d %f %d %f %d %f %d %f %d %f %d", dumm, &kp1,
2382     &kp2, &kp3, &kp4 ,
2383     &v1[0], &se1[0],&v1[1], &se1[1],&v1[2], &se1[2],
2384     &v1[3], &se1[3],&v1[4], &se1[4],&v1[5], &se1[5]);
2385     torphase(6, v1, se1);
2386     torkn1.tv41[torkn1.ntor4] = v1[0];
2387     torkn1.tv42[torkn1.ntor4] = v1[1];
2388     torkn1.tv43[torkn1.ntor4] = v1[2];
2389     torkn1.phase41[torkn1.ntor4] = se1[0];
2390     torkn1.phase42[torkn1.ntor4] = se1[1];
2391     torkn1.phase43[torkn1.ntor4] = se1[2];
2392    
2393     numeral(kp1,pa,3);
2394     numeral(kp2,pb,3);
2395     numeral(kp3,pc,3);
2396     numeral(kp4,pd,3);
2397     strcpy(ptor,pa);
2398     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2399     strcpy(torkn1.kv4[torkn1.ntor4],ptor);
2400     torkn1.ntor4++;
2401     }else if( strcmp(iptemp,"torsion5") == 0 )
2402     {
2403     if (torkn1.ntor5 >= MAXTOR5CONST)
2404     {
2405     message_alert("Error - Too many torsion 5 constants","Read Parameter");
2406     printf("Maximum number of torsion 5 constants exceeded. Others will be ignored\n");
2407     fclose(datafile);
2408     return;
2409     }
2410     for(i=0; i < 6; i++)
2411     v1[i] = se1[i] = 0.0;
2412     iz = sscanf(line, "%s %d %d %d %d %f %d %f %d %f %d %f %d %f %d %f %d", dumm, &kp1,
2413     &kp2, &kp3, &kp4 ,
2414     &v1[0], &se1[0],&v1[1], &se1[1],&v1[2], &se1[2],
2415     &v1[3], &se1[3],&v1[4], &se1[4],&v1[5], &se1[5]);
2416     torphase(6, v1, se1);
2417     torkn1.tv51[torkn1.ntor5] = v1[0];
2418     torkn1.tv52[torkn1.ntor5] = v1[1];
2419     torkn1.tv53[torkn1.ntor5] = v1[2];
2420     torkn1.phase51[torkn1.ntor5] = se1[0];
2421     torkn1.phase52[torkn1.ntor5] = se1[1];
2422     torkn1.phase53[torkn1.ntor5] = se1[2];
2423     numeral(kp1,pa,3);
2424     numeral(kp2,pb,3);
2425     numeral(kp3,pc,3);
2426     numeral(kp4,pd,3);
2427     strcpy(ptor,pa);
2428     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2429     strcpy(torkn1.kv5[torkn1.ntor5],ptor);
2430     torkn1.ntor5++;
2431     }else if( strcmp(iptemp,"torsiondel") == 0 )
2432     {
2433     if (torkn1.ntordel >= MAXTORDEL)
2434     {
2435     message_alert("Error - Too many delocalized torsion constants","Read Parameter");
2436     printf("Maximum number of delocalized torsion constants exceeded. Others will be ignored\n");
2437     fclose(datafile);
2438     return;
2439     }
2440     for(i=0; i < 6; i++)
2441     v1[i] = se1[i] = 0.0;
2442     iz = sscanf(line, "%s %d %d %d %d %d %f %d %f %d %f %d %f %d %f %d %f %d", dumm, &torkn1.torindex[torkn1.ntordel],
2443     &kp1, &kp2, &kp3, &kp4 ,
2444     &v1[0], &se1[0],&v1[1], &se1[1],&v1[2], &se1[2],
2445     &v1[3], &se1[3],&v1[4], &se1[4],&v1[5], &se1[5]);
2446     torphase(6, v1, se1);
2447     torkn1.tvdel1[torkn1.ntordel] = v1[0];
2448     torkn1.tvdel2[torkn1.ntordel] = v1[1];
2449     torkn1.tvdel3[torkn1.ntordel] = v1[2];
2450     torkn1.phasedel1[torkn1.ntordel] = se1[0];
2451     torkn1.phasedel2[torkn1.ntordel] = se1[1];
2452     torkn1.phasedel3[torkn1.ntordel] = se1[2];
2453     numeral(kp1,pa,3);
2454     numeral(kp2,pb,3);
2455     numeral(kp3,pc,3);
2456     numeral(kp4,pd,3);
2457     strcpy(ptor,pa);
2458     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2459     strcpy(torkn1.kvdel[torkn1.ntordel],ptor);
2460     torkn1.ntordel++;
2461     }else if( strcmp(iptemp, "torsion") == 0 )
2462     {
2463     if (torkn1.ntor >= MAXTORCONST)
2464     {
2465     message_alert("Error - Too many torsion constants","Read Parameter");
2466     printf("Maximum number of torsion constants exceeded. Others will be ignored\n");
2467     fclose(datafile);
2468     return;
2469     }
2470     for(i=0; i < 6; i++)
2471     v1[i] = se1[i] = 0.0;
2472    
2473     sscanf( line, "%s %d %d %d %d %f %d %f %d %f %d %f %d %f %d %f %d", dumm,
2474     &kp1, &kp2, &kp3, &kp4,
2475     &v1[0], &se1[0],&v1[1], &se1[1],&v1[2], &se1[2],
2476     &v1[3], &se1[3],&v1[4], &se1[4],&v1[5], &se1[5]);
2477     torphase(6, v1, se1);
2478     torkn1.tv1[torkn1.ntor] = v1[0];
2479     torkn1.phase1[torkn1.ntor] = se1[0];
2480     torkn1.tv2[torkn1.ntor] = v1[1];
2481     torkn1.phase2[torkn1.ntor] = se1[1];
2482     torkn1.tv3[torkn1.ntor] = v1[2];
2483     torkn1.phase3[torkn1.ntor] = se1[2];
2484     torkn1.tv4[torkn1.ntor] = v1[3];
2485     torkn1.phase4[torkn1.ntor] = se1[3];
2486     torkn1.tv5[torkn1.ntor] = v1[4];
2487     torkn1.phase5[torkn1.ntor] = se1[4];
2488     torkn1.tv6[torkn1.ntor] = v1[5];
2489     torkn1.phase6[torkn1.ntor] = se1[5];
2490     numeral(kp1,pa,3);
2491     numeral(kp2,pb,3);
2492     numeral(kp3,pc,3);
2493     numeral(kp4,pd,3);
2494     strcpy(ptor,pa);
2495     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2496     strcpy(torkn1.kv[torkn1.ntor],ptor);
2497    
2498     // torkn1.kv[torkn1.ntor] = ((kp1*100 + kp2)*100 + kp3)*100 + kp4;
2499     torkn1.ntor++;
2500     }else if (strcmp(iptemp, "pitorsion") == 0)
2501     {
2502     if (torknp.npitor > MAXPITORCONST)
2503     {
2504     }
2505     sscanf( line,"%s %d %d %d %d %f %d %f %d %f %d", dumm, &kp1, &kp2, &kp3, &kp4,
2506     &v1[0], &se1[0], &v1[1], &se1[1], &v1[2], &se1[2]);
2507    
2508     torphase(3, v1,se1);
2509     torknp.tv1[torknp.npitor] = v1[0];
2510     torknp.ph1[torknp.npitor] = se1[0];
2511     torknp.tv2[torknp.npitor] = v1[1];
2512     torknp.ph2[torknp.npitor] = se1[1];
2513     torknp.tv3[torknp.npitor] = v1[2];
2514     torknp.ph3[torknp.npitor] = se1[2];
2515     numeral(kp1,pa,3);
2516     numeral(kp2,pb,3);
2517     numeral(kp3,pc,3);
2518     numeral(kp4,pd,3);
2519     strcpy(ptor,pa);
2520     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2521     strcpy(torknp.kv[torknp.npitor],ptor);
2522     // torknp.kv[torknp.npitor] = ((kp1*100 + kp2)*100 + kp3)*100 + kp4;
2523     torknp.npitor++;
2524     } else if( strcmp(iptemp, "imptors") == 0)
2525     {
2526     if (improptor_k.nimptor >= MAXIMP)
2527     {
2528     message_alert("Error - Too many improper torsion constants","Read Parameter");
2529     printf("Maximum number of improper torsion constants exceeded. Others will be ignored\n");
2530     fclose(datafile);
2531     return;
2532     }
2533     sscanf( line, "%s %d %d %d %d %f %d %f %d %f %d", dumm,
2534     &kp1, &kp2, &kp3, &kp4,
2535     &v1[0], &se1[0], &v1[1], &se1[1], &v1[2], &se1[2]);
2536     torphase(3,v1,se1);
2537     improptor_k.v1[improptor_k.nimptor] = v1[0];
2538     improptor_k.v2[improptor_k.nimptor] = v1[1];
2539     improptor_k.v3[improptor_k.nimptor] = v1[2];
2540     improptor_k.ph1[improptor_k.nimptor] = se1[0];
2541     improptor_k.ph2[improptor_k.nimptor] = se1[1];
2542     improptor_k.ph3[improptor_k.nimptor] = se1[2];
2543     numeral(kp1,pa,3);
2544     numeral(kp2,pb,3);
2545     numeral(kp3,pc,3);
2546     numeral(kp4,pd,3);
2547     strcpy(ptor,pa);
2548     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2549     strcpy(improptor_k.kv[improptor_k.nimptor],ptor);
2550     // improptor_k.kv[improptor_k.nimptor] = ((kp1*100 + kp2)*100 + kp3)*100 + kp4;
2551     improptor_k.nimptor++;
2552    
2553     } else if( strcmp(iptemp, "improper") == 0)
2554     {
2555     if (improptor_k.nimptor >= MAXIMP)
2556     {
2557     message_alert("Error - Too many improper torsion constants","Read Parameter");
2558     printf("Maximum number of improper torsion constants exceeded. Others will be ignored\n");
2559     fclose(datafile);
2560     return;
2561     }
2562     sscanf( line, "%s %d %d %d %d %f %f", dumm,
2563     &kp1, &kp2, &kp3, &kp4,
2564     &improptor_k.cimptor[improptor_k.nimptor], &improptor_k.tdi[improptor_k.nimptor]);
2565     numeral(kp1,pa,3);
2566     numeral(kp2,pb,3);
2567     numeral(kp3,pc,3);
2568     numeral(kp4,pd,3);
2569     strcpy(ptor,pa);
2570     strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2571     strcpy(improptor_k.kv[improptor_k.nimptor],ptor);
2572     improptor_k.nimptor++;
2573     } else if( strcmp(iptemp, "ureybrad") == 0)
2574     {
2575     if (ureybrad_k.nurey_brad > MAXUREY)
2576     {
2577     message_alert("Error - Too many UreyBrad constants","Read Parameter");
2578     printf("Maximum number of ureybradley constants exceeded. Others will be ignored\n");
2579     fclose(datafile);
2580     return;
2581     }
2582     sscanf(line, "%s %d %d %d %f %f",dumm,
2583     &kp1, &kp2, &kp3, &ureybrad_k.ubconst[ureybrad_k.nurey_brad],
2584     &ureybrad_k.ubdist[ureybrad_k.nurey_brad]);
2585     numeral(kp1,pa,3);
2586     numeral(kp2,pb,3);
2587     numeral(kp3,pc,3);
2588     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2589     strcpy(ureybrad_k.kubang[ureybrad_k.nurey_brad],pang);
2590     ureybrad_k.nurey_brad++;
2591     } else if (strcmp(iptemp, "anglef") == 0)
2592     {
2593     sscanf(line,"%s %d %d %d %f %f %f %f %f %f %f %f",dumm, &kt1,&kt2,&kt3, &angf.fcon[angf.nfang],
2594     &angf.fc0[angf.nfang],&angf.fc1[angf.nfang],&angf.fc2[angf.nfang],&angf.fc3[angf.nfang],
2595     &angf.fc4[angf.nfang],&angf.fc5[angf.nfang],&angf.fc6[angf.nfang]);
2596     numeral(kt1,pa,3);
2597     numeral(kt2,pb,3);
2598     numeral(kt3,pc,3);
2599     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2600     strcpy(angf.kftype[angf.nfang],pang);
2601     angf.nfang++;
2602     } else if( strcmp(iptemp, "angle5") == 0 )
2603     {
2604     if (angk1.nang5 >= MAXANG5CONST)
2605     {
2606     message_alert("Error - Too many angle 5 constants","Read Parameter");
2607     printf("Maximum number of angle 5 constants exceeded. Others will be ignored\n");
2608     fclose(datafile);
2609     return;
2610     }
2611     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2612     &kt1, &kt2, &kt3, &angk1.con5[angk1.nang5], &angk1.ang5[angk1.nang5][0],
2613     &angk1.ang5[angk1.nang5][1], &angk1.ang5[angk1.nang5][2] );
2614     numeral(kt1,pa,3);
2615     numeral(kt2,pb,3);
2616     numeral(kt3,pc,3);
2617     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2618     strcpy(angk1.ktype5[angk1.nang5],pang);
2619     angk1.nang5++;
2620     } else if( strcmp(iptemp, "angle4") == 0 )
2621     {
2622     if (angk1.nang4 >= MAXANG4CONST)
2623     {
2624     message_alert("Error - Too many angle 4 constants","Read Parameter");
2625     printf("Maximum number of angle 4 constants exceeded. Others will be ignored\n");
2626     fclose(datafile);
2627     return;
2628     }
2629     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2630     &kt1, &kt2, &kt3, &angk1.con4[angk1.nang4], &angk1.ang4[angk1.nang4][0],
2631     &angk1.ang4[angk1.nang4][1], &angk1.ang4[angk1.nang4][2] );
2632     numeral(kt1,pa,3);
2633     numeral(kt2,pb,3);
2634     numeral(kt3,pc,3);
2635     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2636     strcpy(angk1.ktype4[angk1.nang4],pang);
2637     angk1.nang4++;
2638     } else if( strcmp(iptemp, "angle3") == 0 )
2639     {
2640     if (angk1.nang3 >= MAXANG3CONST )
2641     {
2642     message_alert("Error - Too many angle 3 constants","Read Parameter");
2643     printf("Maximum number of angle 3 constants exceeded. Others will be ignored\n");
2644     fclose(datafile);
2645     return;
2646     }
2647     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2648     &kt1, &kt2, &kt3, &angk1.con3[angk1.nang3], &angk1.ang3[angk1.nang3][0],
2649     &angk1.ang3[angk1.nang3][1], &angk1.ang3[angk1.nang3][2] );
2650     numeral(kt1,pa,3);
2651     numeral(kt2,pb,3);
2652     numeral(kt3,pc,3);
2653     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2654     strcpy(angk1.ktype3[angk1.nang3],pang);
2655     angk1.nang3++;
2656     } else if( strcmp(iptemp, "angle") == 0 )
2657     {
2658     if (angk1.nang >= MAXANGCONST)
2659     {
2660     message_alert("Error - Too many angle constants","Read Parameter");
2661     printf("Maximum number of angle constants exceeded. Others will be ignored\n");
2662     fclose(datafile);
2663     return;
2664     }
2665     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2666     &kt1, &kt2, &kt3, &angk1.con[angk1.nang], &angk1.ang[angk1.nang][0],
2667     &angk1.ang[angk1.nang][1], &angk1.ang[angk1.nang][2] );
2668     numeral(kt1,pa,3);
2669     numeral(kt2,pb,3);
2670     numeral(kt3,pc,3);
2671     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2672     strcpy(angk1.ktype[angk1.nang],pang);
2673     angk1.nang++;
2674     } else if( strcmp(iptemp, "angdel") == 0 )
2675     {
2676     if (angk1.ndel >= MAXANGDEL)
2677     {
2678     message_alert("Error - Too many delocalized angle constants","Read Parameter");
2679     printf("Maximum number of delocalized angle constants exceeded. Others will be ignored\n");
2680     fclose(datafile);
2681     return;
2682     }
2683     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2684     &kt1, &kt2, &kt3, &angk1.condel[angk1.ndel], &angk1.angdel[angk1.ndel][0],
2685     &angk1.angdel[angk1.ndel][1], &angk1.angdel[angk1.ndel][2] );
2686     numeral(kt1,pa,3);
2687     numeral(kt2,pb,3);
2688     numeral(kt3,pc,3);
2689     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2690     strcpy(angk1.kdel[angk1.ndel],pang);
2691     angk1.ndel++;
2692     } else if( strcmp(iptemp, "ang3del") == 0 )
2693     {
2694     if (angk1.ndel3 >= MAXANG3DEL)
2695     {
2696     message_alert("Error - Too many delocalized angle constants","Read Parameter");
2697     printf("Maximum number of delocalized angle constants exceeded. Others will be ignored\n");
2698     fclose(datafile);
2699     return;
2700     }
2701     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2702     &kt1, &kt2, &kt3, &angk1.condel3[angk1.ndel3], &angk1.angdel3[angk1.ndel3][0],
2703     &angk1.angdel3[angk1.ndel3][1], &angk1.angdel3[angk1.ndel3][2] );
2704     numeral(kt1,pa,3);
2705     numeral(kt2,pb,3);
2706     numeral(kt3,pc,3);
2707     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2708     strcpy(angk1.kdel3[angk1.ndel3],pang);
2709     angk1.ndel3++;
2710     } else if( strcmp(iptemp, "ang4del") == 0 )
2711     {
2712     if (angk1.ndel4 >= MAXANG4DEL)
2713     {
2714     message_alert("Error - Too many delocalized angle constants","Read Parameter");
2715     printf("Maximum number of delocalized angle constants exceeded. Others will be ignored\n");
2716     fclose(datafile);
2717     return;
2718     }
2719     sscanf( line, "%s %d %d %d %f %f %f %f", dumm,
2720     &kt1, &kt2, &kt3, &angk1.condel4[angk1.ndel4], &angk1.angdel4[angk1.ndel4][0],
2721     &angk1.angdel4[angk1.ndel4][1], &angk1.angdel4[angk1.ndel4][2] );
2722     numeral(kt1,pa,3);
2723     numeral(kt2,pb,3);
2724     numeral(kt3,pc,3);
2725     strcpy(pang,pa); strcat(pang,pb); strcat(pang,pc);
2726     strcpy(angk1.kdel4[angk1.ndel4],pang);
2727     angk1.ndel4++;
2728     } else if( strcmp(iptemp, "opbend") == 0 )
2729     {
2730     if (ooplane_k.nopbend >= MAXOOP)
2731     {
2732     message_alert("Error - Too many out of plane bending constants","Read Parameter");
2733     printf("Maximum number of out of plane bend constants exceeded. Others will be ignored\n");
2734     fclose(datafile);
2735     return;
2736     }
2737     sscanf( line, "%s %d %d %d %d %f", dumm, &kp1, &kp2, &kp3,&kp4,
2738     &ooplane_k.copb[ooplane_k.nopbend] );
2739     numeral(kp1,pa,3);
2740     numeral(kp2,pb,3);
2741     numeral(kp3,pc,3);
2742     numeral(kp4,pd,3);
2743     strcpy(ptor,pa); strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2744     strcpy(ooplane_k.iopb[ooplane_k.nopbend],ptor);
2745     ooplane_k.nopbend++;
2746     } else if (strcmp(iptemp, "strbnd") == 0)
2747     {
2748     if (crossterm_k.nstrbnd > MAXSTBN)
2749     {
2750     message_alert("Error - Too many str bend constants","Read Parameter");
2751     printf("Maximum number of str bend constants exceeded. Others will be ignored\n");
2752     fclose(datafile);
2753     return;
2754     }
2755     kp4 = 0;
2756     sscanf(line,"%s %d %d %d %f %f %f %d",dumm, &kp1, &kp2, &kp3,
2757     &crossterm_k.stbncon[crossterm_k.nstrbnd][0],
2758     &crossterm_k.stbncon[crossterm_k.nstrbnd][1],
2759     &crossterm_k.stbncon[crossterm_k.nstrbnd][2], &kp4);
2760     numeral(kp1,pa,3);
2761     numeral(kp2,pb,3);
2762     numeral(kp3,pc,3);
2763     strcpy(ptor,pa); strcat(ptor,pb); strcat(ptor,pc);
2764     strcpy(crossterm_k.stbn[crossterm_k.nstrbnd],ptor);
2765     crossterm_k.stbnindex[crossterm_k.nstrbnd] = kp4;
2766     crossterm_k.nstrbnd++;
2767     } else if (strcmp(iptemp, "angang") == 0)
2768     {
2769     if (crossterm_k.nangang > MAXAA)
2770     {
2771     message_alert("Error - Too many ang ang constants","Read Parameter");
2772     printf("Maximum number of ang ang constants exceeded. Others will be ignored\n");
2773     fclose(datafile);
2774     return;
2775     }
2776     sscanf(line,"%s %d %f %f %f",dumm, &crossterm_k.ang_ang[crossterm_k.nangang],
2777     &crossterm_k.aacon[crossterm_k.nangang][0],
2778     &crossterm_k.aacon[crossterm_k.nangang][1],
2779     &crossterm_k.aacon[crossterm_k.nangang][2]);
2780     crossterm_k.nangang++;
2781     } else if (strcmp(iptemp, "strtors") == 0)
2782     {
2783     if (crossterm_k.nstrtor > MAXSTRTOR)
2784     {
2785     message_alert("Error - Too many str tor constants","Read Parameter");
2786     printf("Maximum number of str tor constants exceeded. Others will be ignored\n");
2787     fclose(datafile);
2788     return;
2789     }
2790     sscanf(line,"%s %d %d %f",dumm, &kt1, &kt2, &crossterm_k.str_torcon[crossterm_k.nstrtor]);
2791     numeral(kt1,pa,3);
2792     numeral(kt2,pb,3);
2793     strcpy(pt,pa); strcat(pt,pb);
2794     strcpy(crossterm_k.str_tor[crossterm_k.nstrtor],pt);
2795     crossterm_k.nstrtor++;
2796     } else if (strcmp(iptemp, "vdwpr") == 0)
2797     {
2798     if (vdwpr_k .nvdwpr > MAXBONDCONST)
2799     {
2800     message_alert("Error - Too many vdwpr constants","Read Parameter");
2801     printf("Maximum number of vdwpr constants exceeded. Others will be ignored\n");
2802     fclose(datafile);
2803     return;
2804     }
2805     sscanf(line,"%s %d %d %f %f",dumm, &ii, &kk, &vdwpr_k.radius[vdwpr_k .nvdwpr],
2806     &vdwpr_k.eps[vdwpr_k .nvdwpr]);
2807     vdwpr_k.ia1[vdwpr_k .nvdwpr] = ii;
2808     vdwpr_k.ia2[vdwpr_k .nvdwpr] = kk;
2809     numeral(ii,pa,3);
2810     numeral(kk,pb,3);
2811     strcpy(pt,pa); strcat(pt,pb);
2812     strcpy(vdwpr_k.kv[vdwpr_k .nvdwpr],pt);
2813     vdwpr_k .nvdwpr++;
2814     } else if( strcmp(iptemp, "BDHF") == 0 )
2815     {
2816     if (ehpara.neheat >= 220)
2817     {
2818     printf("Maximum number of BDHF constants exceeded. Others will be ignored\n");
2819     fclose(datafile);
2820     return;
2821     }
2822     sscanf( line, "%s %d %d %20c %f %f %f", dumm, &ja, &jb,
2823     ehpara.cc[ehpara.neheat], &ehpara.ee[ehpara.neheat], &ehpara.estr[ehpara.neheat],
2824     &ehpara.et[ehpara.neheat] );
2825     ehpara.nn[ehpara.neheat] = ja*100 + jb;
2826     ehpara.neheat++;
2827     } else if( strcmp(iptemp, "EVHF") == 0 )
2828     {
2829     if (ehpara.nevhf >= 155)
2830     {
2831     printf("Maximum number of EVHF constants exceeded. Others will be ignored\n");
2832     fclose(datafile);
2833     return;
2834     }
2835     sscanf( line, "%s %d %d %d %d %d %20c %f %f", dumm, &ehpara.cent[ehpara.nevhf],
2836     &kp1,&kp2,&kp3,&kp4, ehpara.mm[ehpara.nevhf],
2837     &ehpara.ss[ehpara.nevhf], &ehpara.ssless[ehpara.nevhf]);
2838     numeral(kp1,pa,3);
2839     numeral(kp2,pb,3);
2840     numeral(kp3,pc,3);
2841     numeral(kp4,pd,3);
2842     strcpy(ptor,pa); strcat(ptor,pb); strcat(ptor,pc); strcat(ptor,pd);
2843     strcpy(ehpara.kheat[ehpara.nevhf],ptor);
2844     ehpara.nevhf++;
2845     } else if( strcmp(iptemp, "PIHF") == 0 )
2846     {
2847     if (epiheat.npihf >= 125)
2848     {
2849     printf("Maximum number of PIHF constants exceeded. Others will be ignored\n");
2850     fclose(datafile);
2851     return;
2852     }
2853     sscanf( line, "%s %d %d %20c %f %f %f %f ", dumm,
2854     &iatm1, &iatm2, epiheat.ccp[epiheat.npihf], &epiheat.eep[epiheat.npihf],
2855     &epiheat.aa[epiheat.npihf], &epiheat.bb[epiheat.npihf], &epiheat.ccc[epiheat.npihf] );
2856     epiheat.nnp[epiheat.npihf] = iatm1*100 + iatm2;
2857     epiheat.npihf++;
2858     }
2859     }
2860    
2861     fclose(datafile);
2862    
2863     printf(" field : %s\n",field.name);
2864     printf(" Atom Types: %d\n",atom_k.natomtype);
2865     printf(" Bonds: %d Bond3: %d Bond4: %d Bond5: %d\n",
2866     bondk1.nbnd,bondk1.nbnd3, bondk1.nbnd4, bondk1.nbnd5);
2867     printf(" Angle: %d Angle3: %d Angle4: %d Angle5: %d\n",
2868     angk1.nang,angk1.nang3, angk1.nang4, angk1.nang5);
2869     printf(" Torsion: %d Torsion4: %d Torsion5: %d\n",
2870     torkn1.ntor, torkn1.ntor4, torkn1.ntor5);
2871     printf(" Vdw: %d OOP: %d Dipole: %d Charge: %d Improper: %d\n",
2872     vdw1.nvdw,ooplane_k.nopbend, dipole_k.ndipole, charge_k.ncharge, improptor_k.nimptor);
2873     printf(" STBN: %d ANGANG: %d STRTOR: %d VDWPR: %d\n",
2874     crossterm_k.nstrbnd, crossterm_k.nangang, crossterm_k.nstrtor, vdwpr_k.nvdwpr);
2875    
2876     return;
2877     }
2878    
2879    
2880     void torphase(int icount, float v1[6], int se[6])
2881     {
2882     int i;
2883     float amp[6], phase[6];
2884     int fold[6];
2885    
2886     for (i=0; i < 6; i++)
2887     {
2888     fold[i] = 0;
2889     amp[i] = phase[i] = 0.0;
2890     }
2891    
2892     for (i=0; i < icount; i++)
2893     {
2894     amp[i] = v1[i];
2895     fold[i] = abs( (int)(2.0*se[i]) - (int) se[i]);
2896     if (se[i] > 0.0)
2897     phase[i] = 1.0;
2898     else
2899     phase[i] = -1.0;
2900     v1[i] = 0.0;
2901     se[i] = 0;
2902     }
2903    
2904     for (i=0; i < icount; i++)
2905     {
2906     if (fold[i] != 0 && fold[i] <= icount)
2907     {
2908     v1[fold[i]-1] = amp[i];
2909     se[fold[i]-1] = phase[i];
2910     }
2911     }
2912     }
2913    
2914