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root/freemol/trunk/src/mengine/src/initiali.c

#	Line 1 | Line 1
1	<	/* NOTICE: this source code file has been modified for use with FreeMOL */
2	<	#define EXTERN extern
3	<
4	<	#include "pcwin.h"
5	<	#include "pcmod.h"
6	<	#include "pot.h"
7	<	#include "field.h"
8	<	#include "cutoffs.h"
9	<	#include "energies.h"
10	<	#include "utility.h"
11	<	#include "fix.h"
12	<	#include "substr.h"
13	<	#include "atom_k.h"
14	<
15	<	void reset_atom_data(void);
16	<	void reset_calc_parameters(void);
17	<	FILE * fopen_path ( char * , char * , char * ) ;
18	<	void InitialTransform(void);
19	<	void zero_data(void);
20	<	void read_datafiles(char *);
21	<	void initialize_pcmodel(char *);
22	<	void fixdisreset(void);
23	<	void coordreset(void);
24	<	void ddrivereset(void);
25	<	void hbondreset(void);
26	<	void pireset(void);
27	<	void generate_bonds(void);
28	<	void set_field(void);
29	<	void fixangle_reset(void);
30	<	void message_alert(char *, char *);
31	<	int strmessage_alert(char *);
32	<	void gettoken(void);
33	<	void free_dotmem(void);
34	<	void init_pov(void);
35	<	void reset_fixtype(void);
36	<	void set_window_title(void);
37	<	void remove_file(char *,char *);
38	<
39	<	struct  t_optimize {
40	<	int param_avail, converge;
41	<	float initial_energy, final_energy, initial_heat, final_heat;
42	<	} optimize_data;
43	<
44	<
45	<	struct t_ts_bondorder {
46	<	float fbnd[15];
47	<	}       ts_bondorder;
48	<
49	<	EXTERN struct t_files {
50	<	int nfiles, append, batch, icurrent;
51	<	int ibatno;
52	<	} files;
53	<
54	<	EXTERN struct t_minim_control {
55	<	int type, method, field, added_const;
56	<	char added_path[256],added_name[256];
57	<	} minim_control;
58	<
59	<	EXTERN struct t_minim_values {
60	<	int iprint, ndc, nconst;
61	<	float dielc;
62	<	} minim_values;
63	<
64	<
65	<	EXTERN struct t_units {
66	<	double bndunit, cbnd, qbnd;
67	<	double angunit, cang, qang, pang, sang, aaunit;
68	<	double stbnunit, ureyunit, torsunit, storunit, v14scale;
69	<	double aterm, bterm, cterm, dielec, chgscale;
70	<	} units;
71	<
72	<
73	<	struct t_user {
74	<	int dielec;
75	<	} user;
76	<
77	<	EXTERN struct t_pcmfile {
78	<	char string[200];
79	<	int head;
80	<	char token[20];
81	<	int state;
82	<	unsigned int nocaps;
83	<	}       pcmfile;
84	<
85	<	EXTERN struct t_residues {
86	<	int  nchain, ichainstart[10];
87	<	int  ngroup, iresnum[200], irestype[200], istartatom[200];
88	<	}       residues;
89	<
90	<	EXTERN struct t_dipolemom {
91	<	double total, xdipole, ydipole, zdipole;
92	<	}  dipolemom;
93	<
94	<	struct t_dmomv {
95	<	float xn,yn,zn,xp,yp,zp;
96	<	} dmomv;
97	<
98	<	#define NL gettoken(); if (pcmfile.head == 1000) goto L_30;
99	<	#define ALPHABETIC      2
100	<	#define NUMERIC 1
101	<
102	<	// =======================================
103	<	void message_alert(char *astring, char *title)
104	<	{
105	<	//    MessageBox(NULL, astring, title, MB_ICONEXCLAMATION);
106	<	printf("%s\n",astring);
107	<	}
108	<	// ===================================
109	<	void initialize_pcmodel(char *pfile)
110	<	{
111	<	int i;
112	<	char string[256];
113	<	strcpy(pcwindir,"");
114	<	user.dielec = FALSE;
115	<	units.dielec = 1.0;
116	<	dipolemom.total = 0.0;
117	<	use_external_chrg = FALSE;
118	<	use_gast_chrg = FALSE;
119	<	zero_data();
120	<	//        strcpy(string,mmxfile);
121	<	read_datafiles(pfile);
122	<	set_field();
123	<	// initialize atom definitions
124	<	atom_def.natomtype = atom_k.natomtype;
125	<	for (i=1; i < MAXATOMTYPE; i++)
126	<	{
127	<	atom_def.type[i] = atom_k.type[i];
128	<	atom_def.valency[i] = atom_k.valency[i];
129	<	atom_def.number[i] = atom_k.number[i];
130	<	atom_def.ligands[i] = atom_k.ligands[i];
131	<	atom_def.weight[i] = atom_k.weight[i];
132	<	strcpy(atom_def.symbol[i],atom_k.symbol[i]);
133	<	}
134	<	LPTYPE = 20;
135	<	if (field.type == MMX ||field.type == MM2 ||field.type == MM3  )
136	<	LPTYPE = 20;
137	<	else
138	<	LPTYPE = 0;
139	<	Openbox.ftype = FTYPE_PCM;
140	<	Savebox.ftype = FTYPE_PCM;
141	<	default_intype = MMX;
142	<	default_outtype = MMX;
143	<	strcpy(Openbox.path,pcwindir);
144	<	strcpy(Savebox.path,pcwindir);
145	<	hbond_flag = TRUE;
146	<	pot.use_hbond = TRUE;
147	<	reset_calc_parameters();
148	<	curtype = 1;
149	<	natom = 0;
150	<	bonds.numbonds = -1;
151	<	residues.ngroup = 0;
152	<	/*  minimizer control */
153	<	minim_control.method = 3;
154	<	minim_control.field = MMX;
155	<	minim_control.added_const = FALSE;
156	<	// printout
157	<	minim_values.iprint = FALSE;
158	<	/*  cutoffs    */
159	<	cutoffs.vdwcut = 10.0;
160	<	cutoffs.pmecut = 9.0;
161	<	cutoffs.chrgcut = 100.0;
162	<	cutoffs.dipcut = 8.0;
163	<	/*  solvation stuff  */
164	<	pot.use_bounds = FALSE;
165	<	pot.use_image = FALSE;
166	<	pot.use_deform = FALSE;
167	<	pot.use_solv = FALSE;
168	<	}
169	<
170	<	int initialize(void)
171	<	{
172	<	curtype = 1;
173	<	natom = 0;
174	<	bonds.numbonds = -1;
175	<	reset_calc_parameters();
176	<	pot.use_bounds = FALSE;
177	<	pot.use_image = FALSE;
178	<	pot.use_deform = FALSE;
179	<	dipolemom.total = 0.0;
180	<	// optimization flags
181	<	optimize_data.param_avail = FALSE;
182	<	optimize_data.converge = FALSE;
183	<	optimize_data.initial_energy = 0.0;
184	<	optimize_data.final_energy = 0.0;
185	<	optimize_data.initial_heat = 0.0;
186	<	optimize_data.final_heat = 0.0;
187	<	//
188	<	reset_atom_data();
189	<	return(0);
190	<	}
191	<	/* ============================================== */
192	<	void reset_calc_parameters(void)
193	<	{
194	<	flags.noh = False;
195	<	flags.nohyd = False;
196	<	flags.immx = True;
197	<
198	<	/* default to hydrogen bonding on  */
199	<	minim_values.ndc = 4;
200	<	minim_values.nconst= 0;
201	<	}
202	<	/* =============================================== */
203	<	void pireset()
204	<	{
205	<	long int i,mask;
206	<	mask = 1L << PI_MASK;
207	<	}
208	<	/* =============================================== */
209	<	void reset_fixtype()
210	<	{
211	<	long int i,mask;
212	<	mask = 1L << NO_RETYPE;
213	<	for (i = 1; i <= natom; i++)
214	<	atom[i].flags &= ~mask;
215	<	}
216	<	/* ------------------------- */
217	<	void hbondreset()
218	<	{
219	<	long int i,mask;
220	<
221	<	mask = 1L << HBOND_MASK;
222	<	for (i = 1; i <= natom; i++)
223	<	atom[i].flags &= ~mask;
224	<	}
225	<	/* ------------------------- */
226	<	void resetsubstrmem()
227	<	{
228	<	}
229	<	/* ------------------------- */
230	<	void coordreset()
231	<	{
232	<	long int i,j, mask4,mask5,mask6,mask7,mask8;
233	<
234	<	mask4 = 1L << METCOORD_MASK;
235	<	mask5 = 1L << SATMET_MASK;
236	<	mask6 = 1L << GT18e_MASK;
237	<	mask7 = 1L << LOWSPIN_MASK;
238	<	mask8 = 1L << SQPLAN_MASK;
239	<
240	<	for (i=1; i <= natom; i++)
241	<	{
242	<	atom[i].flags &= ~mask4;
243	<	atom[i].flags &= ~mask5;
244	<	atom[i].flags &= ~mask6;
245	<	atom[i].flags &= ~mask7;
246	<	atom[i].flags &= ~mask8;
247	<
248	<	for (j=0; j < MAXIAT; j++)
249	<	{
250	<	if (atom[i].bo[j] == 9)
251	<	{
252	<	atom[i].bo[j] = 0;
253	<	atom[i].iat[j] = 0;
254	<	}
255	<	}
256	<	}
257	<	generate_bonds();
258	<	}
259	<	/* ------------------------- */
260	<	void fixdisreset()
261	<	{
262	<	}
263	<	/* ============================================== */
264	<	void fixangle_reset()
265	<	{
266	<	}
267	<	/* ============================================== */
268	<	void reset_atom_data(void)
269	<	{
270	<	int i, j;
271	<
272	<	for (i = 0; i < MAXATOM; i++)
273	<	{
274	<	selatom[i] = 0;
275	<	atom[i].use = 0;
276	<	atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F;
277	<	atom[i].color = 0;
278	<	atom[i].chrg_color = 7;
279	<	atom[i].charge = 0.0F;
280	<	atom[i].energy = 0.0F;
281	<	atom[i].atomnum = 0;
282	<	atom[i].serno = 0;
283	<	atom[i].molecule = 0;
284	<	atom[i].residue = 0;
285	<	atom[i].formal_charge = 0;
286	<	atom[i].atomwt = 0.0;
287	<	atom[i].type = 0;
288	<	atom[i].mmx_type = 0;
289	<	atom[i].mm3_type = 0;
290	<	atom[i].mmff_type = 0;
291	<	atom[i].tclass = 0;
292	<	*atom[i].name = '\0';
293	<	atom[i].flags = 0;
294	<	for (j = 0; j < MAXIAT; j++)
295	<	{
296	<	atom[i].bo[j] = 0;
297	<	atom[i].iat[j] = 0;
298	<	}
299	<	for (j=0; j < MAXSS; j++)
300	<	{
301	<	atom[i].substr[j] = 0;
302	<	substr.istract[j] = 0;
303	<	}
304	<	}
305	<	}
306	<	#ifdef PCM_WIN
307	<	// =======================================
308	<	/*int strcasecmp(char *str1,char *str2)
309	<	{
310	<	char c1,c2;
311	<	while(1)
312	<	{
313	<	c1 = tolower(*str1++);
314	<	c2 = tolower(*str2++);
315	<	if (c1 < c2) return -1;
316	<	if (c1 > c2) return 1;
317	<	if (c1 == 0) return 0;
318	<	}
319	<	} */
320	<	// ========================================
321	<	/*int strncasecmp(char *s1,char *s2,int n)
322	<	{
323	<	int i;
324	<	char c1, c2;
325	<	for (i=0; i<n; i++)
326	<	{
327	<	c1 = tolower(*s1++);
328	<	c2 = tolower(*s2++);
329	<	if (c1 < c2) return -1;
330	<	if (c1 > c2) return 1;
331	<	if (!c1) return 0;
332	<	}
333	<	return 0;
334	<	}*/
335	<	#endif
336	<	// void itoa(int n,char *s, int radix)
337	<	//{
338	<	//    sprintf(s,"%d",n);
339	<	//}
340	<	// ========================================
341	<	void remove_file(char *path,char *name)
342	<	{
343	<	char tempname[255];
344	<	int ix;
345	<
346	<	strcpy(tempname,"");
347	<	if ( (ix = strlen(path)) != 0)
348	<	{
349	<	strcpy(tempname,path);
350	<	strcat(tempname,"\\");
351	<	strcat(tempname,name);
352	<	} else
353	<	{
354	<	strcpy(tempname,name);
355	<	}
356	<	remove(tempname);
357	<	}
1	>	#define EXTERN extern
2	>
3	>	#include "pcwin.h"
4	>	#include "pcmod.h"
5	>	#include "pot.h"
6	>	#include "field.h"
7	>	#include "cutoffs.h"
8	>	#include "energies.h"
9	>	#include "utility.h"
10	>	#include "fix.h"
11	>	#include "atom_k.h"
12	>
13	>	void reset_atom_data(void);
14	>	void reset_calc_parameters(void);
15	>	FILE * fopen_path ( char * , char * , char * ) ;
16	>	void InitialTransform(void);
17	>	void zero_data(void);
18	>	void read_datafiles(char *);
19	>	void initialize_pcmodel(char *);
20	>	void fixdisreset(void);
21	>	void coordreset(void);
22	>	void ddrivereset(void);
23	>	void hbondreset(void);
24	>	void pireset(void);
25	>	void generate_bonds(void);
26	>	void set_field(void);
27	>	void fixangle_reset(void);
28	>	void message_alert(char *, char *);
29	>	int strmessage_alert(char *);
30	>	void gettoken(void);
31	>	void remove_file(char *,char *);
32	>
33	>	struct  t_optimize {
34	>	int param_avail, converge;
35	>	float initial_energy, final_energy, initial_heat, final_heat;
36	>	} optimize_data;
37	>
38	>	EXTERN struct t_files {
39	>	int nfiles, append, batch, icurrent;
40	>	int ibatno;
41	>	} files;
42	>
43	>	EXTERN struct t_minim_control {
44	>	int type, method, field, added_const;
45	>	char added_path[256],added_name[256];
46	>	} minim_control;
47	>
48	>	EXTERN struct t_minim_values {
49	>	int iprint, ndc, nconst;
50	>	float dielc;
51	>	} minim_values;
52	>
53	>	EXTERN struct t_units {
54	>	double bndunit, cbnd, qbnd;
55	>	double angunit, cang, qang, pang, sang, aaunit;
56	>	double stbnunit, ureyunit, torsunit, storunit, v14scale;
57	>	double aterm, bterm, cterm, dielec, chgscale;
58	>	} units;
59	>
60	>	struct t_user {
61	>	int dielec;
62	>	} user;
63	>
64	>	EXTERN struct t_pcmfile {
65	>	char string[200];
66	>	int head;
67	>	char token[20];
68	>	int state;
69	>	unsigned int nocaps;
70	>	}       pcmfile;
71	>
72	>	EXTERN struct t_dipolemom {
73	>	double total, xdipole, ydipole, zdipole;
74	>	}  dipolemom;
75	>
76	>
77	>	#define NL gettoken(); if (pcmfile.head == 1000) goto L_30;
78	>	#define ALPHABETIC      2
79	>	#define NUMERIC 1
80	>
81	>	// =======================================
82	>	void message_alert(char *astring, char *title)
83	>	{
84	>	//    MessageBox(NULL, astring, title, MB_ICONEXCLAMATION);
85	>	fprintf(pcmlogfile,"%s\n",astring);
86	>	}
87	>	// ===================================
88	>	void initialize_pcmodel(char *mmxfilename)
89	>	{
90	>	int i;
91	>	user.dielec = FALSE;
92	>	units.dielec = 1.0;
93	>	dipolemom.total = 0.0;
94	>	zero_data();
95	>	read_datafiles(mmxfilename);
96	>	set_field();
97	>	// initialize atom definitions
98	>	atom_def.natomtype = atom_k.natomtype;
99	>	for (i=1; i < MAXATOMTYPE; i++)
100	>	{
101	>	atom_def.type[i] = atom_k.type[i];
102	>	atom_def.valency[i] = atom_k.valency[i];
103	>	atom_def.number[i] = atom_k.number[i];
104	>	atom_def.ligands[i] = atom_k.ligands[i];
105	>	atom_def.weight[i] = atom_k.weight[i];
106	>	strcpy(atom_def.symbol[i],atom_k.symbol[i]);
107	>	}
108	>	LPTYPE = 20;
109	>	if (field.type == MMX ||field.type == MM2 ||field.type == MM3  )
110	>	LPTYPE = 20;
111	>	else
112	>	LPTYPE = 0;
113	>	Openbox.ftype = FTYPE_PCM;
114	>	Savebox.ftype = FTYPE_PCM;
115	>	default_intype = MMX;
116	>	default_outtype = MMX;
117	>	strcpy(Openbox.path,pcwindir);
118	>	strcpy(Savebox.path,pcwindir);
119	>	hbond_flag = TRUE;
120	>	pot.use_hbond = TRUE;
121	>	reset_calc_parameters();
122	>	natom = 0;
123	>	bonds.numbonds = -1;
124	>	/*  minimizer control */
125	>	minim_control.method = 3;
126	>	minim_control.field = MMX;
127	>	minim_control.added_const = FALSE;
128	>	// printout
129	>	minim_values.iprint = FALSE;
130	>	/*  cutoffs    */
131	>	cutoffs.vdwcut = 10.0;
132	>	cutoffs.pmecut = 9.0;
133	>	cutoffs.chrgcut = 100.0;
134	>	cutoffs.dipcut = 8.0;
135	>	/*  solvation stuff  */
136	>	pot.use_bounds = FALSE;
137	>	pot.use_image = FALSE;
138	>	pot.use_deform = FALSE;
139	>	pot.use_solv = FALSE;
140	>	// fixed stuff
141	>	fx_atom.natom_fix = 0;
142	>	fx_dist.ndfix = 0;
143	>	fx_angle.nafix = 0;
144	>	fx_torsion.ntfix = 0;
145	>	restrain_atom.natom_restrain = 0;
146	>	}
147	>
148	>	int initialize(void)
149	>	{
150	>	natom = 0;
151	>	bonds.numbonds = -1;
152	>	reset_calc_parameters();
153	>	pot.use_bounds = FALSE;
154	>	pot.use_image = FALSE;
155	>	pot.use_deform = FALSE;
156	>	dipolemom.total = 0.0;
157	>	// optimization flags
158	>	optimize_data.param_avail = FALSE;
159	>	optimize_data.converge = FALSE;
160	>	optimize_data.initial_energy = 0.0;
161	>	optimize_data.final_energy = 0.0;
162	>	optimize_data.initial_heat = 0.0;
163	>	optimize_data.final_heat = 0.0;
164	>	//
165	>	reset_atom_data();
166	>	return(0);
167	>	}
168	>	/* ============================================== */
169	>	void reset_calc_parameters(void)
170	>	{
171	>
172	>	/* default to hydrogen bonding on  */
173	>	minim_values.ndc = 4;
174	>	minim_values.nconst= 0;
175	>	}
176	>	/* =============================================== */
177	>	void pireset()
178	>	{
179	>	}
180	>	/* =============================================== */
181	>	void reset_fixtype()
182	>	{
183	>	}
184	>	/* ------------------------- */
185	>	void hbondreset()
186	>	{
187	>	long int i,mask;
188	>
189	>	mask = 1L << HBOND_MASK;
190	>	for (i = 1; i <= natom; i++)
191	>	atom[i].flags &= ~mask;
192	>	}
193	>	/* ------------------------- */
194	>	void resetsubstrmem()
195	>	{
196	>	}
197	>	/* ------------------------- */
198	>	void coordreset()
199	>	{
200	>	long int i,j, mask4,mask5,mask6,mask7,mask8;
201	>
202	>	mask4 = 1L << METCOORD_MASK;
203	>	mask5 = 1L << SATMET_MASK;
204	>	mask6 = 1L << GT18e_MASK;
205	>	mask7 = 1L << LOWSPIN_MASK;
206	>	mask8 = 1L << SQPLAN_MASK;
207	>
208	>	for (i=1; i <= natom; i++)
209	>	{
210	>	atom[i].flags &= ~mask4;
211	>	atom[i].flags &= ~mask5;
212	>	atom[i].flags &= ~mask6;
213	>	atom[i].flags &= ~mask7;
214	>	atom[i].flags &= ~mask8;
215	>
216	>	for (j=0; j < MAXIAT; j++)
217	>	{
218	>	if (atom[i].bo[j] == 9)
219	>	{
220	>	atom[i].bo[j] = 0;
221	>	atom[i].iat[j] = 0;
222	>	}
223	>	}
224	>	}
225	>	generate_bonds();
226	>	}
227	>	/* ------------------------- */
228	>	void fixdisreset()
229	>	{
230	>	}
231	>	/* ============================================== */
232	>	void fixangle_reset()
233	>	{
234	>	}
235	>	/* ============================================== */
236	>	void reset_atom_data(void)
237	>	{
238	>	int i, j;
239	>
240	>	for (i = 0; i < MAXATOM; i++)
241	>	{
242	>	atom[i].use = 0;
243	>	atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F;
244	>	atom[i].charge = 0.0F;
245	>	atom[i].energy = 0.0F;
246	>	atom[i].atomnum = 0;
247	>	atom[i].formal_charge = 0;
248	>	atom[i].atomwt = 0.0;
249	>	atom[i].type = 0;
250	>	atom[i].mmx_type = 0;
251	>	atom[i].mm3_type = 0;
252	>	atom[i].mmff_type = 0;
253	>	atom[i].tclass = 0;
254	>	*atom[i].name = '\0';
255	>	atom[i].flags = 0;
256	>	for (j = 0; j < MAXIAT; j++)
257	>	{
258	>	atom[i].bo[j] = 0;
259	>	atom[i].iat[j] = 0;
260	>	}
261	>	}
262	>	}
263	>	// ========================================
264	>	void remove_file(char *path,char *name)
265	>	{
266	>	char tempname[255];
267	>	int ix;
268	>
269	>	strcpy(tempname,"");
270	>	if ( (ix = strlen(path)) != 0)
271	>	{
272	>	strcpy(tempname,path);
273	>	strcat(tempname,"\\");
274	>	strcat(tempname,name);
275	>	} else
276	>	{
277	>	strcpy(tempname,name);
278	>	}
279	>	remove(tempname);
280	>	}

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