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46 #include "gromacs/bonded/bonded.h"
47 #include "gromacs/utility/futil.h"
48 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/utility/smalloc.h"
50 #include "gromacs/pbcutil/rmpbc.h"
52 static const char *pp_pat[] = { "C", "N", "CA", "C", "N" };
53 #define NPP (sizeof(pp_pat)/sizeof(pp_pat[0]))
55 static int d_comp(const void *a, const void *b)
62 if (da->ai[1] < db->ai[1])
66 else if (da->ai[1] == db->ai[1])
68 return (da->ai[2] - db->ai[2]);
77 static void calc_dihs(t_xrama *xr)
80 rvec r_ij, r_kj, r_kl, m, n;
83 gmx_rmpbc_t gpbc = NULL;
85 gpbc = gmx_rmpbc_init(xr->idef, xr->ePBC, xr->natoms);
86 gmx_rmpbc(gpbc, xr->natoms, xr->box, xr->x);
89 for (i = 0; (i < xr->ndih); i++)
92 dd->ang = dih_angle(xr->x[dd->ai[0]], xr->x[dd->ai[1]],
93 xr->x[dd->ai[2]], xr->x[dd->ai[3]],
95 r_ij, r_kj, r_kl, m, n, &sign, &t1, &t2, &t3);
99 gmx_bool new_data(t_xrama *xr)
101 if (!read_next_x(xr->oenv, xr->traj, &xr->t, xr->x, xr->box))
111 static int find_atom(const char *find, char ***names, int start, int nr)
115 for (i = start; (i < nr); i++)
117 if (strcmp(find, *names[i]) == 0)
125 static void add_xr(t_xrama *xr, int ff[5], t_atoms *atoms)
130 srenew(xr->dih, xr->ndih+2);
131 for (i = 0; (i < 4); i++)
133 xr->dih[xr->ndih].ai[i] = ff[i];
135 for (i = 0; (i < 4); i++)
137 xr->dih[xr->ndih+1].ai[i] = ff[i+1];
141 srenew(xr->pp, xr->npp+1);
142 xr->pp[xr->npp].iphi = xr->ndih-2;
143 xr->pp[xr->npp].ipsi = xr->ndih-1;
144 xr->pp[xr->npp].bShow = FALSE;
145 sprintf(buf, "%s-%d", *atoms->resinfo[atoms->atom[ff[1]].resind].name,
146 atoms->resinfo[atoms->atom[ff[1]].resind].nr);
147 xr->pp[xr->npp].label = gmx_strdup(buf);
151 static void get_dih(t_xrama *xr, t_atoms *atoms)
157 for (i = 0; (i < atoms->nr); )
160 for (j = 0; (j < NPP); j++)
162 if ((ff[j] = find_atom(pp_pat[j], atoms->atomname, found, atoms->nr)) == -1)
172 add_xr(xr, ff, atoms);
175 fprintf(stderr, "Found %d phi-psi combinations\n", xr->npp);
178 static int search_ff(int thisff[NPP], int ndih, int **ff)
181 gmx_bool bFound = FALSE;
183 for (j = 0; (j < ndih); j++)
186 for (k = 1; (k <= 3); k++)
188 bFound = bFound && (thisff[k] == ff[j][k]);
194 ff[j][4] = thisff[4];
198 ff[j][0] = thisff[0];
205 for (k = 0; (k < 5); k++)
207 ff[ndih][k] = thisff[k];
214 static void min_max(t_xrama *xr)
218 xr->amin = xr->natoms;
220 for (i = 0; (i < xr->ndih); i++)
222 for (j = 0; (j < 4); j++)
224 ai = xr->dih[i].ai[j];
229 else if (ai > xr->amax)
237 static void get_dih_props(t_xrama *xr, t_idef *idef, int mult)
239 int i, ft, ftype, nra;
243 ia = idef->il[F_PDIHS].iatoms;
244 for (i = 0; (i < idef->il[F_PDIHS].nr); )
247 ftype = idef->functype[ft];
248 nra = interaction_function[ftype].nratoms;
250 if (ftype != F_PDIHS)
252 gmx_incons("ftype is not a dihedral");
257 if ((dd = (t_dih *)bsearch(&key, xr->dih, xr->ndih, (size_t)sizeof(key), d_comp))
260 dd->mult = idef->iparams[ft].pdihs.mult;
261 dd->phi0 = idef->iparams[ft].pdihs.phiA;
267 /* Fill in defaults for values not in the topology */
268 for (i = 0; (i < xr->ndih); i++)
270 if (xr->dih[i].mult == 0)
273 "Dihedral around %d,%d not found in topology. Using mult=%d\n",
274 xr->dih[i].ai[1], xr->dih[i].ai[2], mult);
275 xr->dih[i].mult = mult;
276 xr->dih[i].phi0 = 180;
283 t_topology *init_rama(const output_env_t oenv, const char *infile,
284 const char *topfile, t_xrama *xr, int mult)
290 top = read_top(topfile, &xr->ePBC);
292 /*get_dih2(xr,top->idef.functype,&(top->idef.bondeds),&(top->atoms));*/
293 get_dih(xr, &(top->atoms));
294 get_dih_props(xr, &(top->idef), mult);
295 xr->natoms = read_first_x(oenv, &xr->traj, infile, &t, &(xr->x), xr->box);
296 xr->idef = &(top->idef);