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50 #include "gmx_fatal.h"
53 static int calc_ntype(int nft, int *ft, t_idef *idef)
57 for (i = 0; (i < idef->ntypes); i++)
59 for (f = 0; f < nft; f++)
61 if (idef->functype[i] == ft[f])
71 static void fill_ft_ind(int nft, int *ft, t_idef *idef,
72 int ft_ind[], char *grpnames[])
75 int i, f, ftype, ind = 0;
77 /* Loop over all the function types in the topology */
78 for (i = 0; (i < idef->ntypes); i++)
81 /* Check all the selected function types */
82 for (f = 0; f < nft; f++)
85 if (idef->functype[i] == ftype)
91 sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
92 idef->iparams[i].harmonic.krA);
95 sprintf(buf, "Cos_th=%.1f_%.2f", idef->iparams[i].harmonic.rA,
96 idef->iparams[i].harmonic.krA);
99 sprintf(buf, "UB_th=%.1f_%.2f2f", idef->iparams[i].u_b.thetaA,
100 idef->iparams[i].u_b.kthetaA);
102 case F_QUARTIC_ANGLES:
103 sprintf(buf, "Q_th=%.1f_%.2f_%.2f", idef->iparams[i].qangle.theta,
104 idef->iparams[i].qangle.c[0], idef->iparams[i].qangle.c[1]);
107 sprintf(buf, "Table=%d_%.2f", idef->iparams[i].tab.table,
108 idef->iparams[i].tab.kA);
111 sprintf(buf, "Phi=%.1f_%d_%.2f", idef->iparams[i].pdihs.phiA,
112 idef->iparams[i].pdihs.mult, idef->iparams[i].pdihs.cpA);
115 sprintf(buf, "Xi=%.1f_%.2f", idef->iparams[i].harmonic.rA,
116 idef->iparams[i].harmonic.krA);
119 sprintf(buf, "RB-A1=%.2f", idef->iparams[i].rbdihs.rbcA[1]);
122 gmx_fatal(FARGS, "Unsupported function type '%s' selected",
123 interaction_function[ftype].longname);
125 grpnames[ind] = strdup(buf);
132 static void fill_ang(int nft, int *ft, int fac,
133 int nr[], int *index[], int ft_ind[], t_topology *top,
134 gmx_bool bNoH, real hq)
136 int f, ftype, i, j, indg, nr_fac;
144 atom = top->atoms.atom;
146 for (f = 0; f < nft; f++)
149 ia = idef->il[ftype].iatoms;
150 for (i = 0; (i < idef->il[ftype].nr); )
152 indg = ft_ind[ia[0]];
155 gmx_incons("Routine fill_ang");
160 for (j = 0; j < fac; j++)
162 if (atom[ia[1+j]].m < 1.5)
170 for (j = 0; j < fac; j++)
172 if (atom[ia[1+j]].m < 1.5 && fabs(atom[ia[1+j]].q) < hq)
180 if (nr[indg] % 1000 == 0)
182 srenew(index[indg], fac*(nr[indg]+1000));
184 nr_fac = fac*nr[indg];
185 for (j = 0; (j < fac); j++)
187 index[indg][nr_fac+j] = ia[j+1];
191 ia += interaction_function[ftype].nratoms+1;
192 i += interaction_function[ftype].nratoms+1;
197 static int *select_ftype(const char *opt, int *nft, int *mult)
199 int *ft = NULL, ftype;
204 for (ftype = 0; ftype < F_NRE; ftype++)
206 if ((interaction_function[ftype].flags & IF_ATYPE) ||
207 ftype == F_TABANGLES)
239 int gmx_mk_angndx(int argc, char *argv[])
241 static const char *desc[] = {
242 "[TT]mk_angndx[tt] makes an index file for calculation of",
243 "angle distributions etc. It uses a run input file ([TT].tpx[tt]) for the",
244 "definitions of the angles, dihedrals etc."
246 static const char *opt[] = { NULL, "angle", "dihedral", "improper", "ryckaert-bellemans", NULL };
247 static gmx_bool bH = TRUE;
250 { "-type", FALSE, etENUM, {opt},
252 { "-hyd", FALSE, etBOOL, {&bH},
253 "Include angles with atoms with mass < 1.5" },
254 { "-hq", FALSE, etREAL, {&hq},
255 "Ignore angles with atoms with mass < 1.5 and magnitude of their charge less than this value" }
262 int nft = 0, *ft, mult = 0;
268 { efTPX, NULL, NULL, ffREAD },
269 { efNDX, NULL, "angle", ffWRITE }
271 #define NFILE asize(fnm)
273 CopyRight(stderr, argv[0]);
274 parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
275 asize(desc), desc, 0, NULL, &oenv);
278 ft = select_ftype(opt[0], &nft, &mult);
280 top = read_top(ftp2fn(efTPX, NFILE, fnm), NULL);
282 ntype = calc_ntype(nft, ft, &(top->idef));
283 snew(grpnames, ntype);
284 snew(ft_ind, top->idef.ntypes);
285 fill_ft_ind(nft, ft, &top->idef, ft_ind, grpnames);
289 fill_ang(nft, ft, mult, nr, index, ft_ind, top, !bH, hq);
291 out = ftp2FILE(efNDX, NFILE, fnm, "w");
292 for (i = 0; (i < ntype); i++)
296 fprintf(out, "[ %s ]\n", grpnames[i]);
297 for (j = 0; (j < nr[i]*mult); j++)
299 fprintf(out, " %5d", index[i][j]+1);