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41 #include "gromacs/commandline/pargs.h"
42 #include "gromacs/fileio/trxio.h"
43 #include "gromacs/legacyheaders/macros.h"
44 #include "gromacs/legacyheaders/typedefs.h"
45 #include "gromacs/utility/fatalerror.h"
46 #include "gromacs/utility/futil.h"
47 #include "gromacs/utility/smalloc.h"
49 static int calc_ntype(int nft, int *ft, t_idef *idef)
53 for (i = 0; (i < idef->ntypes); i++)
55 for (f = 0; f < nft; f++)
57 if (idef->functype[i] == ft[f])
67 static void fill_ft_ind(int nft, int *ft, t_idef *idef,
68 int ft_ind[], char *grpnames[])
71 int i, f, ftype, ind = 0;
73 /* Loop over all the function types in the topology */
74 for (i = 0; (i < idef->ntypes); i++)
77 /* Check all the selected function types */
78 for (f = 0; f < nft; f++)
81 if (idef->functype[i] == ftype)
87 sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
88 idef->iparams[i].harmonic.krA);
91 sprintf(buf, "Cos_th=%.1f_%.2f", idef->iparams[i].harmonic.rA,
92 idef->iparams[i].harmonic.krA);
95 sprintf(buf, "UB_th=%.1f_%.2f2f", idef->iparams[i].u_b.thetaA,
96 idef->iparams[i].u_b.kthetaA);
98 case F_QUARTIC_ANGLES:
99 sprintf(buf, "Q_th=%.1f_%.2f_%.2f", idef->iparams[i].qangle.theta,
100 idef->iparams[i].qangle.c[0], idef->iparams[i].qangle.c[1]);
103 sprintf(buf, "Table=%d_%.2f", idef->iparams[i].tab.table,
104 idef->iparams[i].tab.kA);
107 sprintf(buf, "Phi=%.1f_%d_%.2f", idef->iparams[i].pdihs.phiA,
108 idef->iparams[i].pdihs.mult, idef->iparams[i].pdihs.cpA);
111 sprintf(buf, "Xi=%.1f_%.2f", idef->iparams[i].harmonic.rA,
112 idef->iparams[i].harmonic.krA);
115 sprintf(buf, "RB-A1=%.2f", idef->iparams[i].rbdihs.rbcA[1]);
118 sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
119 idef->iparams[i].harmonic.krA);
122 sprintf(buf, "Theta=%.1f_%.2f", idef->iparams[i].harmonic.rA,
123 idef->iparams[i].harmonic.krA);
126 sprintf(buf, "CBT-A1=%.2f", idef->iparams[i].cbtdihs.cbtcA[1]);
130 gmx_fatal(FARGS, "Unsupported function type '%s' selected",
131 interaction_function[ftype].longname);
133 grpnames[ind] = gmx_strdup(buf);
140 static void fill_ang(int nft, int *ft, int fac,
141 int nr[], int *index[], int ft_ind[], t_topology *top,
142 gmx_bool bNoH, real hq)
144 int f, ftype, i, j, indg, nr_fac;
152 atom = top->atoms.atom;
154 for (f = 0; f < nft; f++)
157 ia = idef->il[ftype].iatoms;
158 for (i = 0; (i < idef->il[ftype].nr); )
160 indg = ft_ind[ia[0]];
163 gmx_incons("Routine fill_ang");
168 for (j = 0; j < fac; j++)
170 if (atom[ia[1+j]].m < 1.5)
178 for (j = 0; j < fac; j++)
180 if (atom[ia[1+j]].m < 1.5 && fabs(atom[ia[1+j]].q) < hq)
188 if (nr[indg] % 1000 == 0)
190 srenew(index[indg], fac*(nr[indg]+1000));
192 nr_fac = fac*nr[indg];
193 for (j = 0; (j < fac); j++)
195 index[indg][nr_fac+j] = ia[j+1];
199 ia += interaction_function[ftype].nratoms+1;
200 i += interaction_function[ftype].nratoms+1;
205 static int *select_ftype(const char *opt, int *nft, int *mult)
207 int *ft = NULL, ftype;
212 for (ftype = 0; ftype < F_NRE; ftype++)
214 if ((interaction_function[ftype].flags & IF_ATYPE) ||
215 ftype == F_TABANGLES)
247 int gmx_mk_angndx(int argc, char *argv[])
249 static const char *desc[] = {
250 "[THISMODULE] makes an index file for calculation of",
251 "angle distributions etc. It uses a run input file ([TT].tpx[tt]) for the",
252 "definitions of the angles, dihedrals etc."
254 static const char *opt[] = { NULL, "angle", "dihedral", "improper", "ryckaert-bellemans", NULL };
255 static gmx_bool bH = TRUE;
258 { "-type", FALSE, etENUM, {opt},
260 { "-hyd", FALSE, etBOOL, {&bH},
261 "Include angles with atoms with mass < 1.5" },
262 { "-hq", FALSE, etREAL, {&hq},
263 "Ignore angles with atoms with mass < 1.5 and magnitude of their charge less than this value" }
270 int nft = 0, *ft, mult = 0;
276 { efTPR, NULL, NULL, ffREAD },
277 { efNDX, NULL, "angle", ffWRITE }
279 #define NFILE asize(fnm)
281 if (!parse_common_args(&argc, argv, 0, NFILE, fnm, asize(pa), pa,
282 asize(desc), desc, 0, NULL, &oenv))
288 ft = select_ftype(opt[0], &nft, &mult);
290 top = read_top(ftp2fn(efTPR, NFILE, fnm), NULL);
292 ntype = calc_ntype(nft, ft, &(top->idef));
293 snew(grpnames, ntype);
294 snew(ft_ind, top->idef.ntypes);
295 fill_ft_ind(nft, ft, &top->idef, ft_ind, grpnames);
299 fill_ang(nft, ft, mult, nr, index, ft_ind, top, !bH, hq);
301 out = ftp2FILE(efNDX, NFILE, fnm, "w");
302 for (i = 0; (i < ntype); i++)
306 fprintf(out, "[ %s ]\n", grpnames[i]);
307 for (j = 0; (j < nr[i]*mult); j++)
309 fprintf(out, " %5d", index[i][j]+1);