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47 #include "gmx_fatal.h"
50 t_dlist *mk_dlist(FILE *log,
51 t_atoms *atoms, int *nlist,
52 gmx_bool bPhi, gmx_bool bPsi, gmx_bool bChi, gmx_bool bHChi,
53 int maxchi, int r0, gmx_residuetype_t rt)
61 snew(dl,atoms->nres+1);
63 for(i=0; (i<edMax); i++)
68 ires = atoms->atom[i].resind;
70 /* Initiate all atom numbers to -1 */
71 atm.minC=atm.H=atm.N=atm.C=atm.O=atm.minO=-1;
72 for(j=0; (j<MAXCHI+3); j++)
75 /* Look for atoms in this residue */
76 /* maybe should allow for chis to hydrogens? */
77 while ((i<atoms->nr) && (atoms->atom[i].resind == ires)) {
78 if ((strcmp(*(atoms->atomname[i]),"H") == 0) ||
79 (strcmp(*(atoms->atomname[i]),"H1") == 0) )
81 else if (strcmp(*(atoms->atomname[i]),"N") == 0)
83 else if (strcmp(*(atoms->atomname[i]),"C") == 0)
85 else if ((strcmp(*(atoms->atomname[i]),"O") == 0) ||
86 (strcmp(*(atoms->atomname[i]),"O1") == 0))
88 else if (strcmp(*(atoms->atomname[i]),"CA") == 0)
90 else if (strcmp(*(atoms->atomname[i]),"CB") == 0)
92 else if ((strcmp(*(atoms->atomname[i]),"CG") == 0) ||
93 (strcmp(*(atoms->atomname[i]),"CG1") == 0) ||
94 (strcmp(*(atoms->atomname[i]),"OG") == 0) ||
95 (strcmp(*(atoms->atomname[i]),"OG1") == 0) ||
96 (strcmp(*(atoms->atomname[i]),"SG") == 0))
98 else if ((strcmp(*(atoms->atomname[i]),"CD") == 0) ||
99 (strcmp(*(atoms->atomname[i]),"CD1") == 0) ||
100 (strcmp(*(atoms->atomname[i]),"SD") == 0) ||
101 (strcmp(*(atoms->atomname[i]),"OD1") == 0) ||
102 (strcmp(*(atoms->atomname[i]),"ND1") == 0))
104 /* by grs - split the Cn[4] into 2 bits to check allowing dih to H */
105 else if (bHChi && ((strcmp(*(atoms->atomname[i]),"HG") == 0) ||
106 (strcmp(*(atoms->atomname[i]),"HG1") == 0)) )
108 else if ((strcmp(*(atoms->atomname[i]),"CE") == 0) ||
109 (strcmp(*(atoms->atomname[i]),"CE1") == 0) ||
110 (strcmp(*(atoms->atomname[i]),"OE1") == 0) ||
111 (strcmp(*(atoms->atomname[i]),"NE") == 0))
113 else if ((strcmp(*(atoms->atomname[i]),"CZ") == 0) ||
114 (strcmp(*(atoms->atomname[i]),"NZ") == 0))
116 /* HChi flag here too */
117 else if (bHChi && (strcmp(*(atoms->atomname[i]),"NH1") == 0))
122 thisres = *(atoms->resinfo[ires].name);
124 /* added by grs - special case for aromatics, whose chis above 2 are
125 not real and produce rubbish output - so set back to -1 */
126 if (strcmp(thisres,"PHE") == 0 ||
127 strcmp(thisres,"TYR") == 0 ||
128 strcmp(thisres,"PTR") == 0 ||
129 strcmp(thisres,"TRP") == 0 ||
130 strcmp(thisres,"HIS") == 0 ||
131 strcmp(thisres,"HISA") == 0 ||
132 strcmp(thisres,"HISB") == 0 ) {
133 for (ii=5 ; ii<=7 ; ii++)
136 /* end fixing aromatics */
138 /* Special case for Pro, has no H */
139 if (strcmp(thisres,"PRO") == 0)
141 /* Carbon from previous residue */
148 /* Check how many dihedrals we have */
149 if ((atm.N != -1) && (atm.Cn[1] != -1) && (atm.C != -1) &&
150 (atm.O != -1) && ((atm.H != -1) || (atm.minC != -1))) {
151 dl[nl].resnr = ires+1;
153 dl[nl].atm.Cn[0] = atm.N;
154 if ((atm.Cn[3] != -1) && (atm.Cn[2] != -1) && (atm.Cn[1] != -1)) {
156 if (atm.Cn[4] != -1) {
158 if (atm.Cn[5] != -1) {
160 if (atm.Cn[6] != -1) {
162 if (atm.Cn[7] != -1) {
164 if (atm.Cn[8] != -1) {
172 if ((atm.minC != -1) && (atm.minO != -1))
174 dl[nl].index=gmx_residuetype_get_index(rt,thisres);
176 sprintf(dl[nl].name,"%s%d",thisres,ires+r0);
180 fprintf(debug,"Could not find N atom but could find other atoms"
181 " in residue %s%d\n",thisres,ires+r0);
183 fprintf(stderr,"\n");
185 fprintf(log,"There are %d residues with dihedrals\n",nl);
190 for(i=0; (i<maxchi); i++)
192 fprintf(log,"There are %d dihedrals\n",j);
193 fprintf(log,"Dihedral: ");
195 fprintf(log," Phi ");
197 fprintf(log," Psi ");
199 for(i=0; (i<maxchi); i++)
200 fprintf(log,"Chi%d ",i+1);
201 fprintf(log,"\nNumber: ");
203 fprintf(log,"%4d ",nl);
205 fprintf(log,"%4d ",nl);
207 for(i=0; (i<maxchi); i++)
208 fprintf(log,"%4d ",nc[i]);
216 gmx_bool has_dihedral(int Dih,t_dlist *dl)
223 b = ((dl->atm.H!=-1) && (dl->atm.N!=-1) && (dl->atm.Cn[1]!=-1) && (dl->atm.C!=-1));
226 b = ((dl->atm.N!=-1) && (dl->atm.Cn[1]!=-1) && (dl->atm.C!=-1) && (dl->atm.O!=-1));
229 b = ((dl->atm.minO!=-1) && (dl->atm.minC!=-1) && (dl->atm.N!=-1) && (dl->atm.Cn[1]!=-1));
238 b = ((dl->atm.Cn[ddd]!=-1) && (dl->atm.Cn[ddd+1]!=-1)&&
239 (dl->atm.Cn[ddd+2]!=-1) && (dl->atm.Cn[ddd+3]!=-1));
242 pr_dlist(stdout,1,dl,1,0,TRUE,TRUE,TRUE,TRUE,MAXCHI);
243 gmx_fatal(FARGS,"Non existant dihedral %d in file %s, line %d",
244 Dih,__FILE__,__LINE__);
249 static void pr_one_ro(FILE *fp,t_dlist *dl,int nDih,real dt)
253 fprintf(fp," %6.2f",dl->rot_occ[nDih][k]);
257 static void pr_ntr_s2(FILE *fp,t_dlist *dl,int nDih,real dt)
259 fprintf(fp," %6.2f %6.2f\n",(dt == 0) ? 0 : dl->ntr[nDih]/dt,dl->S2[nDih]);
262 void pr_dlist(FILE *fp,int nl,t_dlist dl[],real dt, int printtype,
263 gmx_bool bPhi, gmx_bool bPsi,gmx_bool bChi,gmx_bool bOmega, int maxchi)
267 void (*pr_props)(FILE *, t_dlist *, int, real);
269 /* Analysis of dihedral transitions etc */
271 if (printtype == edPrintST){
273 fprintf(stderr,"Now printing out transitions and OPs...\n");
276 fprintf(stderr,"Now printing out rotamer occupancies...\n");
277 fprintf(fp,"\nXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX\n\n");
280 /* change atom numbers from 0 based to 1 based */
281 for(i=0; (i<nl); i++) {
282 fprintf(fp,"Residue %s\n",dl[i].name);
283 if (printtype == edPrintST){
284 fprintf(fp," Angle [ AI, AJ, AK, AL] #tr/ns S^2D \n"
285 "--------------------------------------------\n");
287 fprintf(fp," Angle [ AI, AJ, AK, AL] rotamers 0 g(-) t g(+)\n"
288 "--------------------------------------------\n");
291 fprintf(fp," Phi [%5d,%5d,%5d,%5d]",
292 (dl[i].atm.H == -1) ? 1+dl[i].atm.minC : 1+dl[i].atm.H,
293 1+dl[i].atm.N, 1+dl[i].atm.Cn[1], 1+dl[i].atm.C);
294 pr_props(fp,&dl[i],edPhi,dt);
297 fprintf(fp," Psi [%5d,%5d,%5d,%5d]",1+dl[i].atm.N, 1+dl[i].atm.Cn[1],
298 1+dl[i].atm.C, 1+dl[i].atm.O);
299 pr_props(fp,&dl[i],edPsi,dt);
301 if (bOmega && has_dihedral(edOmega,&(dl[i]))) {
302 fprintf(fp," Omega [%5d,%5d,%5d,%5d]",1+dl[i].atm.minO, 1+dl[i].atm.minC,
303 1+dl[i].atm.N, 1+dl[i].atm.Cn[1]);
304 pr_props(fp,&dl[i],edOmega,dt);
306 for(Xi=0; Xi<MAXCHI; Xi++)
307 if (bChi && (Xi < maxchi) && (dl[i].atm.Cn[Xi+3] != -1) ) {
308 fprintf(fp," Chi%d[%5d,%5d,%5d,%5d]",Xi+1, 1+dl[i].atm.Cn[Xi],
309 1+dl[i].atm.Cn[Xi+1], 1+dl[i].atm.Cn[Xi+2],
310 1+dl[i].atm.Cn[Xi+3]);
311 pr_props(fp,&dl[i],Xi+edChi1,dt); /* Xi+2 was wrong here */
319 int pr_trans(FILE *fp,int nl,t_dlist dl[],real dt,int Xi)
321 /* never called at the moment */
326 fprintf(fp,"\\begin{table}[h]\n");
327 fprintf(fp,"\\caption{Number of dihedral transitions per nanosecond}\n");
328 fprintf(fp,"\\begin{tabular}{|l|l|}\n");
329 fprintf(fp,"\\hline\n");
330 fprintf(fp,"Residue\t&$\\chi_%d$\t\\\\\n",Xi+1);
331 for(i=0; (i<nl); i++) {
335 fprintf(fp,"%s\t&\\HL{%d}\t\\\\\n",dl[i].name,nn);
339 fprintf(fp,"%s\t&\\%d\t\\\\\n",dl[i].name,nn);
341 fprintf(fp,"\\hline\n");
342 fprintf(fp,"\\end{tabular}\n");
343 fprintf(fp,"\\end{table}\n\n");