mengine/src/kstrbnd.c

#define EXTERN extern
#include "pcwin.h"
#include "pcmod.h"
#include "utility.h"
#include "angles.h"
#include "bonds_ff.h"

int find_bond(int, int);
void numeral(int, char *, int);
int get_field(void);
void kstrbnd(void);

EXTERN struct t_crossterm_k {
        int nangang, nstrbnd, nstrtor;
        int ang_ang[MAXAA], stbnindex[MAXSTBN] ;
        char str_tor[MAXSTRTOR][7], stbn[MAXSTBN][10];
        float aacon[MAXAA][3], stbncon[MAXSTBN][3], str_torcon[MAXSTRTOR];
        } crossterm_k;

struct t_strbnd {
        int nstrbnd, **isb;
        float *ksb1, *ksb2;
        } strbnd;
struct stbndat {
        int irow, krow, lrow;
        float con1, con2;
      } stbn[] =
      {
       { 0,    1,    0,      0.15,      0.15 }, 
       { 0,    1,    1,      0.10,      0.30 }, 
       { 0,    1,    2,      0.05,      0.35 }, 
       { 0,    1,    3,      0.05,      0.35 }, 
       { 0,    1,    4,      0.05,      0.35 }, 
       { 0,    2,    0,      0.00,      0.00 }, 
       { 0,    2,    1,      0.00,      0.15 }, 
       { 0,    2,    2,      0.00,      0.15 }, 
       { 0,    2,    3,      0.00,      0.15 }, 
       { 0,    2,    4,      0.00,      0.15 }, 
       { 1,    1,    1,      0.30,      0.30 }, 
       { 1,    1,    2,      0.30,      0.50 }, 
       { 1,    1,    3,      0.30,      0.50 }, 
       { 1,    1,    4,      0.30,      0.50 }, 
       { 2,    1,    2,      0.50,      0.50 }, 
       { 2,    1,    3,      0.50,      0.50 }, 
       { 2,    1,    4,      0.50,      0.50 }, 
       { 3,    1,    3,      0.50,      0.50 }, 
       { 3,    1,    4,      0.50,      0.50 }, 
       { 4,    1,    4,      0.50,      0.50 }, 
       { 1,    2,    1,      0.30,      0.30 }, 
       { 1,    2,    2,      0.25,      0.25 }, 
       { 1,    2,    3,      0.25,      0.25 }, 
       { 1,    2,    4,      0.25,      0.25 }, 
       { 2,    2,    2,      0.25,      0.25 }, 
       { 2,    2,    3,      0.25,      0.25 }, 
       { 2,    2,    4,      0.25,      0.25 }, 
       { 3,    2,    3,      0.25,      0.25 }, 
       { 3,    2,    4,      0.25,      0.25 }, 
       { 4,    2,    4,      0.25,      0.25 }};

EXTERN int Missing_constants;
//EXTERN FILE *errfile;

void kstrbnd()
{
  int i, j, iz, nb1, nb2, irow, krow, lrow,field;
   int ia, ib, ic, itb, ita, itc, ierr;
   int k, nstbn, index;
   char pa[4],pb[4],pc[4],pt[10],pt1[10];

   index = lrow = krow = irow = 0;
   strbnd.nstrbnd = 0;
   strbnd.isb = imatrix(0,MAXANG, 0,3);
   strbnd.ksb1 = vector(0,MAXANG);
   strbnd.ksb2 = vector(0,MAXANG);
   nb1 = -1;
   nb2 = -1;
   field = get_field();
   for (i=0; i < angles.nang; i++)
   {
       ierr = FALSE;
       ia = angles.i13[i][0];
       ib = angles.i13[i][1];
       ic = angles.i13[i][2];
       ita = atom.type[ia];
       itb = atom.type[ib];
       itc = atom.type[ic];
       if (field == MMX && (atom.type[ia] >= 300 || atom.type[ib] >= 300 || atom.type[ic] >= 300))
          goto L_10;
       if (field == MMX && (atom.type[ia] >= 20 || atom.type[ic] >= 20))
          goto L_10;
       nstbn = -1;
       numeral(ita,pa,3);
       numeral(itb,pb,3);
       numeral(itc,pc,3);
       if (ita <= itc)
       {
           strcpy(pt,pa);     strcat(pt,pb);  strcat(pt,pc);
       }else
       {
           strcpy(pt,pc);     strcat(pt,pb);  strcat(pt,pa);
       }
       itb = atom.tclass[ib];
       numeral(itb,pb,3);
       strcpy(pt1,"  0"); strcat(pt1,pb); strcat(pt1,"  0");
       for (j=0; j < crossterm_k.nstrbnd; j++)
       {
           if (strcmp(crossterm_k.stbn[j],pt) == 0 || strcmp(crossterm_k.stbn[j],pt1) == 0 )
           {
               nstbn = j;
               ierr = TRUE;
               break;
           }
       }
       for (j=0; j < bonds_ff.nbnd; j++)
       {
           iz = find_bond(ia, ib);
           if (iz != -1)
           {
              nb1 = iz;
              break;
           }
       }
      for (j=0; j < bonds_ff.nbnd; j++)
       {
           iz = find_bond(ib, ic);
           if (iz != -1)
           {
              nb2 = iz;
              break;
           }
       }
       if (angles.index[i] == 0)
          index = 0;
       else if (angles.index[i] == 1)
       {
          if (bonds_ff.index[nb1] == 1)
             index = 1;
          else
             index = 2;
       } else if (angles.index[i] == 2)
          index = 3;
       else if (angles.index[i] == 3)
          index = 5;
       else if (angles.index[i] == 4)
          index = 4;
       else if (angles.index[i] == 5)
       {
          if (bonds_ff.index[nb1] == 1)
             index = 6;
          else
             index = 7;
       } else if (angles.index[i] == 6)
          index = 8;
       else if (angles.index[i] == 7)
       {
          if (bonds_ff.index[nb1] == 1)
             index = 9;
          else
             index = 10;
       } else if (angles.index[i] == 8)
          index = 11;
       if (crossterm_k.stbnindex[nstbn] != index)
          nstbn = -1;
          
       if (field == MMFF94)
       {
           ierr = TRUE;
           if (angles.anat[i] < 175.0)
           {
              if (nstbn == -1)  // constant not found  assign constants base on periodic table
              {
                 if (atom.atomnum[ia] <= 1)
                  irow = 0;
                 else if (atom.atomnum[ia] <= 10)
                  irow = 1;
                 else if (atom.atomnum[ia] <= 18)
                  irow = 2;
                 else if (atom.atomnum[ia] <= 36)
                  irow = 3;
                 else if (atom.atomnum[ia] <= 54)
                  irow = 4;
                  
                 if (atom.atomnum[ib] <= 1)
                  krow = 0;
                 else if (atom.atomnum[ib] <= 10)
                  krow = 1;
                 else if (atom.atomnum[ib] <= 18)
                  krow = 2;
                 else if (atom.atomnum[ib] <= 36)
                  krow = 3;
                 else if (atom.atomnum[ib] <= 54)
                  krow = 4;
                  
                 if (atom.atomnum[ic] <= 1)
                  lrow = 0;
                 else if (atom.atomnum[ic] <= 10)
                  lrow = 1;
                 else if (atom.atomnum[ic] <= 18)
                  lrow = 2;
                 else if (atom.atomnum[ic] <= 36)
                  lrow = 3;
                 else if (atom.atomnum[ic] <= 54)
                  lrow = 4;

                for (j=0; j < 30; j++)
                {
                  if ( irow == stbn[j].irow && krow == stbn[j].krow && lrow == stbn[j].lrow )
                  {
                      strbnd.isb[strbnd.nstrbnd][0] = i;
                      strbnd.isb[strbnd.nstrbnd][1] = nb1;
                      strbnd.isb[strbnd.nstrbnd][2] = nb2;
                      strbnd.ksb1[strbnd.nstrbnd] = stbn[j].con1;
                      strbnd.ksb2[strbnd.nstrbnd] = stbn[j].con2;
                      strbnd.nstrbnd++;
                      break;
                  } else if (lrow == stbn[j].irow && krow == stbn[j].krow && irow == stbn[j].lrow)
                  {
                      strbnd.isb[strbnd.nstrbnd][0] = i;
                      strbnd.isb[strbnd.nstrbnd][1] = nb1;
                      strbnd.isb[strbnd.nstrbnd][2] = nb2;
                      strbnd.ksb1[strbnd.nstrbnd] = stbn[j].con2;
                      strbnd.ksb2[strbnd.nstrbnd] = stbn[j].con1;
                      strbnd.nstrbnd++;
                      break;
                  }
                }   
             }else
             {
                strbnd.isb[strbnd.nstrbnd][0] = i;
                strbnd.isb[strbnd.nstrbnd][1] = nb1;
                strbnd.isb[strbnd.nstrbnd][2] = nb2;
                if (angles.anat[i] > 175.0)
                {
                   strbnd.ksb1[strbnd.nstrbnd] = 0.0;
                   strbnd.ksb2[strbnd.nstrbnd] = 0.0;
                } else
                { 
                 if (ita < itc)
                 {
                    strbnd.ksb1[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][0];
                    strbnd.ksb2[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][1];
                 } else
                 {
                    strbnd.ksb1[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][1];
                    strbnd.ksb2[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][0];
                 }
                }
                strbnd.nstrbnd++;
             }
           }
       } else
       {         
             k = 0;
             if ( atom.atomnum[ia] <= 1)
             {
                 k++;
                 if (crossterm_k.stbncon[nstbn][2] == 0.0)
                   nb1 = -1;
             }
             if (atom.atomnum[ic] <= 1)
             {
                 k++;
                 if (crossterm_k.stbncon[nstbn][2] == 0.0)
                    nb2 = -1;
             }
             if (crossterm_k.stbncon[nstbn][k] != 0.0)
             {
                 strbnd.isb[strbnd.nstrbnd][0] = i;
                 strbnd.isb[strbnd.nstrbnd][1] = nb1;
                 strbnd.isb[strbnd.nstrbnd][2] = nb2;
                 strbnd.ksb1[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][k];           
                 strbnd.ksb2[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][k];           
                 strbnd.nstrbnd++;
             }
       }
//       if (ierr == FALSE)
//       {
//           Missing_constants = TRUE;
//           fprintf(errfile,"Missing strbnd constants for %d %d %d \n",ia,ib,ic);
//       }
L_10:
    continue;
   }
}
           
       
Revision:	125
Committed:	Thu Jun 18 18:38:50 2009 UTC (11 years, 8 months ago) by wdelano
File size:	9498 byte(s)
Log Message:	added fn prototypes; eliminated more warnings
Line	File contents
1	#define EXTERN extern
2	#include "pcwin.h"
3	#include "pcmod.h"
4	#include "utility.h"
5	#include "angles.h"
6	#include "bonds_ff.h"
7
8	int find_bond(int, int);
9	void numeral(int, char *, int);
10	int get_field(void);
11	void kstrbnd(void);
12
13	EXTERN struct t_crossterm_k {
14	int nangang, nstrbnd, nstrtor;
15	int ang_ang[MAXAA], stbnindex[MAXSTBN] ;
16	char str_tor[MAXSTRTOR][7], stbn[MAXSTBN][10];
17	float aacon[MAXAA][3], stbncon[MAXSTBN][3], str_torcon[MAXSTRTOR];
18	} crossterm_k;
19
20	struct t_strbnd {
21	int nstrbnd, **isb;
22	float ksb1, ksb2;
23	} strbnd;
24	struct stbndat {
25	int irow, krow, lrow;
26	float con1, con2;
27	} stbn[] =
28	{
29	{ 0, 1, 0, 0.15, 0.15 },
30	{ 0, 1, 1, 0.10, 0.30 },
31	{ 0, 1, 2, 0.05, 0.35 },
32	{ 0, 1, 3, 0.05, 0.35 },
33	{ 0, 1, 4, 0.05, 0.35 },
34	{ 0, 2, 0, 0.00, 0.00 },
35	{ 0, 2, 1, 0.00, 0.15 },
36	{ 0, 2, 2, 0.00, 0.15 },
37	{ 0, 2, 3, 0.00, 0.15 },
38	{ 0, 2, 4, 0.00, 0.15 },
39	{ 1, 1, 1, 0.30, 0.30 },
40	{ 1, 1, 2, 0.30, 0.50 },
41	{ 1, 1, 3, 0.30, 0.50 },
42	{ 1, 1, 4, 0.30, 0.50 },
43	{ 2, 1, 2, 0.50, 0.50 },
44	{ 2, 1, 3, 0.50, 0.50 },
45	{ 2, 1, 4, 0.50, 0.50 },
46	{ 3, 1, 3, 0.50, 0.50 },
47	{ 3, 1, 4, 0.50, 0.50 },
48	{ 4, 1, 4, 0.50, 0.50 },
49	{ 1, 2, 1, 0.30, 0.30 },
50	{ 1, 2, 2, 0.25, 0.25 },
51	{ 1, 2, 3, 0.25, 0.25 },
52	{ 1, 2, 4, 0.25, 0.25 },
53	{ 2, 2, 2, 0.25, 0.25 },
54	{ 2, 2, 3, 0.25, 0.25 },
55	{ 2, 2, 4, 0.25, 0.25 },
56	{ 3, 2, 3, 0.25, 0.25 },
57	{ 3, 2, 4, 0.25, 0.25 },
58	{ 4, 2, 4, 0.25, 0.25 }};
59
60	EXTERN int Missing_constants;
61	//EXTERN FILE *errfile;
62
63	void kstrbnd()
64	{
65	int i, j, iz, nb1, nb2, irow, krow, lrow,field;
66	int ia, ib, ic, itb, ita, itc, ierr;
67	int k, nstbn, index;
68	char pa[4],pb[4],pc[4],pt[10],pt1[10];
69
70	index = lrow = krow = irow = 0;
71	strbnd.nstrbnd = 0;
72	strbnd.isb = imatrix(0,MAXANG, 0,3);
73	strbnd.ksb1 = vector(0,MAXANG);
74	strbnd.ksb2 = vector(0,MAXANG);
75	nb1 = -1;
76	nb2 = -1;
77	field = get_field();
78	for (i=0; i < angles.nang; i++)
79	{
80	ierr = FALSE;
81	ia = angles.i13[i][0];
82	ib = angles.i13[i][1];
83	ic = angles.i13[i][2];
84	ita = atom.type[ia];
85	itb = atom.type[ib];
86	itc = atom.type[ic];
87	if (field == MMX && (atom.type[ia] >= 300 \|\| atom.type[ib] >= 300 \|\| atom.type[ic] >= 300))
88	goto L_10;
89	if (field == MMX && (atom.type[ia] >= 20 \|\| atom.type[ic] >= 20))
90	goto L_10;
91	nstbn = -1;
92	numeral(ita,pa,3);
93	numeral(itb,pb,3);
94	numeral(itc,pc,3);
95	if (ita <= itc)
96	{
97	strcpy(pt,pa); strcat(pt,pb); strcat(pt,pc);
98	}else
99	{
100	strcpy(pt,pc); strcat(pt,pb); strcat(pt,pa);
101	}
102	itb = atom.tclass[ib];
103	numeral(itb,pb,3);
104	strcpy(pt1," 0"); strcat(pt1,pb); strcat(pt1," 0");
105	for (j=0; j < crossterm_k.nstrbnd; j++)
106	{
107	if (strcmp(crossterm_k.stbn[j],pt) == 0 \|\| strcmp(crossterm_k.stbn[j],pt1) == 0 )
108	{
109	nstbn = j;
110	ierr = TRUE;
111	break;
112	}
113	}
114	for (j=0; j < bonds_ff.nbnd; j++)
115	{
116	iz = find_bond(ia, ib);
117	if (iz != -1)
118	{
119	nb1 = iz;
120	break;
121	}
122	}
123	for (j=0; j < bonds_ff.nbnd; j++)
124	{
125	iz = find_bond(ib, ic);
126	if (iz != -1)
127	{
128	nb2 = iz;
129	break;
130	}
131	}
132	if (angles.index[i] == 0)
133	index = 0;
134	else if (angles.index[i] == 1)
135	{
136	if (bonds_ff.index[nb1] == 1)
137	index = 1;
138	else
139	index = 2;
140	} else if (angles.index[i] == 2)
141	index = 3;
142	else if (angles.index[i] == 3)
143	index = 5;
144	else if (angles.index[i] == 4)
145	index = 4;
146	else if (angles.index[i] == 5)
147	{
148	if (bonds_ff.index[nb1] == 1)
149	index = 6;
150	else
151	index = 7;
152	} else if (angles.index[i] == 6)
153	index = 8;
154	else if (angles.index[i] == 7)
155	{
156	if (bonds_ff.index[nb1] == 1)
157	index = 9;
158	else
159	index = 10;
160	} else if (angles.index[i] == 8)
161	index = 11;
162	if (crossterm_k.stbnindex[nstbn] != index)
163	nstbn = -1;
164
165	if (field == MMFF94)
166	{
167	ierr = TRUE;
168	if (angles.anat[i] < 175.0)
169	{
170	if (nstbn == -1) // constant not found assign constants base on periodic table
171	{
172	if (atom.atomnum[ia] <= 1)
173	irow = 0;
174	else if (atom.atomnum[ia] <= 10)
175	irow = 1;
176	else if (atom.atomnum[ia] <= 18)
177	irow = 2;
178	else if (atom.atomnum[ia] <= 36)
179	irow = 3;
180	else if (atom.atomnum[ia] <= 54)
181	irow = 4;
182
183	if (atom.atomnum[ib] <= 1)
184	krow = 0;
185	else if (atom.atomnum[ib] <= 10)
186	krow = 1;
187	else if (atom.atomnum[ib] <= 18)
188	krow = 2;
189	else if (atom.atomnum[ib] <= 36)
190	krow = 3;
191	else if (atom.atomnum[ib] <= 54)
192	krow = 4;
193
194	if (atom.atomnum[ic] <= 1)
195	lrow = 0;
196	else if (atom.atomnum[ic] <= 10)
197	lrow = 1;
198	else if (atom.atomnum[ic] <= 18)
199	lrow = 2;
200	else if (atom.atomnum[ic] <= 36)
201	lrow = 3;
202	else if (atom.atomnum[ic] <= 54)
203	lrow = 4;
204
205	for (j=0; j < 30; j++)
206	{
207	if ( irow == stbn[j].irow && krow == stbn[j].krow && lrow == stbn[j].lrow )
208	{
209	strbnd.isb[strbnd.nstrbnd][0] = i;
210	strbnd.isb[strbnd.nstrbnd][1] = nb1;
211	strbnd.isb[strbnd.nstrbnd][2] = nb2;
212	strbnd.ksb1[strbnd.nstrbnd] = stbn[j].con1;
213	strbnd.ksb2[strbnd.nstrbnd] = stbn[j].con2;
214	strbnd.nstrbnd++;
215	break;
216	} else if (lrow == stbn[j].irow && krow == stbn[j].krow && irow == stbn[j].lrow)
217	{
218	strbnd.isb[strbnd.nstrbnd][0] = i;
219	strbnd.isb[strbnd.nstrbnd][1] = nb1;
220	strbnd.isb[strbnd.nstrbnd][2] = nb2;
221	strbnd.ksb1[strbnd.nstrbnd] = stbn[j].con2;
222	strbnd.ksb2[strbnd.nstrbnd] = stbn[j].con1;
223	strbnd.nstrbnd++;
224	break;
225	}
226	}
227	}else
228	{
229	strbnd.isb[strbnd.nstrbnd][0] = i;
230	strbnd.isb[strbnd.nstrbnd][1] = nb1;
231	strbnd.isb[strbnd.nstrbnd][2] = nb2;
232	if (angles.anat[i] > 175.0)
233	{
234	strbnd.ksb1[strbnd.nstrbnd] = 0.0;
235	strbnd.ksb2[strbnd.nstrbnd] = 0.0;
236	} else
237	{
238	if (ita < itc)
239	{
240	strbnd.ksb1[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][0];
241	strbnd.ksb2[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][1];
242	} else
243	{
244	strbnd.ksb1[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][1];
245	strbnd.ksb2[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][0];
246	}
247	}
248	strbnd.nstrbnd++;
249	}
250	}
251	} else
252	{
253	k = 0;
254	if ( atom.atomnum[ia] <= 1)
255	{
256	k++;
257	if (crossterm_k.stbncon[nstbn][2] == 0.0)
258	nb1 = -1;
259	}
260	if (atom.atomnum[ic] <= 1)
261	{
262	k++;
263	if (crossterm_k.stbncon[nstbn][2] == 0.0)
264	nb2 = -1;
265	}
266	if (crossterm_k.stbncon[nstbn][k] != 0.0)
267	{
268	strbnd.isb[strbnd.nstrbnd][0] = i;
269	strbnd.isb[strbnd.nstrbnd][1] = nb1;
270	strbnd.isb[strbnd.nstrbnd][2] = nb2;
271	strbnd.ksb1[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][k];
272	strbnd.ksb2[strbnd.nstrbnd] = crossterm_k.stbncon[nstbn][k];
273	strbnd.nstrbnd++;
274	}
275	}
276	// if (ierr == FALSE)
277	// {
278	// Missing_constants = TRUE;
279	// fprintf(errfile,"Missing strbnd constants for %d %d %d \n",ia,ib,ic);
280	// }
281	L_10:
282	continue;
283	}
284	}
285
286