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41 #include "gromacs/math/vec.h"
42 #include "gromacs/utility/smalloc.h"
44 #include "gromacs/legacyheaders/names.h"
45 #include "gromacs/utility/futil.h"
46 #include "gromacs/fileio/trnio.h"
47 #include "gromacs/legacyheaders/txtdump.h"
49 #include "gromacs/utility/fatalerror.h"
51 static char *RotStr = {"Enforced rotation:"};
54 static char s_vec[STRLEN];
57 static void string2dvec(char buf[], dvec nums)
59 if (sscanf(buf, "%lf%lf%lf", &nums[0], &nums[1], &nums[2]) != 3)
61 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
66 extern char **read_rotparams(int *ninp_p, t_inpfile **inp_p, t_rot *rot,
74 char warn_buf[STRLEN];
81 /* read rotation parameters */
82 CTYPE("Output frequency for angle, torque and rotation potential energy for the whole group");
83 ITYPE("rot_nstrout", rot->nstrout, 100);
84 CTYPE("Output frequency for per-slab data (angles, torques and slab centers)");
85 ITYPE("rot_nstsout", rot->nstsout, 1000);
86 CTYPE("Number of rotation groups");
87 ITYPE("rot_ngroups", rot->ngrp, 1);
91 gmx_fatal(FARGS, "rot_ngroups should be >= 1");
94 snew(rot->grp, rot->ngrp);
96 /* Read the rotation groups */
97 snew(grpbuf, rot->ngrp);
98 for (g = 0; g < rot->ngrp; g++)
101 snew(grpbuf[g], STRLEN);
102 CTYPE("Rotation group name");
103 sprintf(buf, "rot_group%d", g);
104 STYPE(buf, grpbuf[g], "");
106 CTYPE("Rotation potential. Can be iso, iso-pf, pm, pm-pf, rm, rm-pf, rm2, rm2-pf, flex, flex-t, flex2, flex2-t");
107 sprintf(buf, "rot_type%d", g);
108 ETYPE(buf, rotg->eType, erotg_names);
110 CTYPE("Use mass-weighting of the rotation group positions");
111 sprintf(buf, "rot_massw%d", g);
112 ETYPE(buf, rotg->bMassW, yesno_names);
114 CTYPE("Rotation vector, will get normalized");
115 sprintf(buf, "rot_vec%d", g);
116 STYPE(buf, s_vec, "1.0 0.0 0.0");
117 string2dvec(s_vec, vec);
118 /* Normalize the rotation vector */
121 dsvmul(1.0/dnorm(vec), vec, vec);
125 sprintf(warn_buf, "rot_vec%d = 0", g);
126 warning_error(wi, warn_buf);
128 fprintf(stderr, "%s Group %d (%s) normalized rot. vector: %f %f %f\n",
129 RotStr, g, erotg_names[rotg->eType], vec[0], vec[1], vec[2]);
130 for (m = 0; m < DIM; m++)
132 rotg->vec[m] = vec[m];
135 CTYPE("Pivot point for the potentials iso, pm, rm, and rm2 (nm)");
136 sprintf(buf, "rot_pivot%d", g);
137 STYPE(buf, s_vec, "0.0 0.0 0.0");
139 if ( (rotg->eType == erotgISO) || (rotg->eType == erotgPM) || (rotg->eType == erotgRM) || (rotg->eType == erotgRM2) )
141 string2dvec(s_vec, vec);
143 for (m = 0; m < DIM; m++)
145 rotg->pivot[m] = vec[m];
148 CTYPE("Rotation rate (degree/ps) and force constant (kJ/(mol*nm^2))");
149 sprintf(buf, "rot_rate%d", g);
150 RTYPE(buf, rotg->rate, 0.0);
152 sprintf(buf, "rot_k%d", g);
153 RTYPE(buf, rotg->k, 0.0);
156 sprintf(warn_buf, "rot_k%d <= 0", g);
157 warning_note(wi, warn_buf);
160 CTYPE("Slab distance for flexible axis rotation (nm)");
161 sprintf(buf, "rot_slab_dist%d", g);
162 RTYPE(buf, rotg->slab_dist, 1.5);
163 if (rotg->slab_dist <= 0.0)
165 sprintf(warn_buf, "rot_slab_dist%d <= 0", g);
166 warning_error(wi, warn_buf);
169 CTYPE("Minimum value of Gaussian function for the force to be evaluated (for flex* potentials)");
170 sprintf(buf, "rot_min_gauss%d", g);
171 RTYPE(buf, rotg->min_gaussian, 1e-3);
172 if (rotg->min_gaussian <= 0.0)
174 sprintf(warn_buf, "rot_min_gauss%d <= 0", g);
175 warning_error(wi, warn_buf);
178 CTYPE("Value of additive constant epsilon' (nm^2) for rm2* and flex2* potentials");
179 sprintf(buf, "rot_eps%d", g);
180 RTYPE(buf, rotg->eps, 1e-4);
181 if ( (rotg->eps <= 0.0) && (rotg->eType == erotgRM2 || rotg->eType == erotgFLEX2) )
183 sprintf(warn_buf, "rot_eps%d <= 0", g);
184 warning_error(wi, warn_buf);
187 CTYPE("Fitting method to determine angle of rotation group (rmsd, norm, or potential)");
188 sprintf(buf, "rot_fit_method%d", g);
189 ETYPE(buf, rotg->eFittype, erotg_fitnames);
190 CTYPE("For fit type 'potential', nr. of angles around the reference for which the pot. is evaluated");
191 sprintf(buf, "rot_potfit_nsteps%d", g);
192 ITYPE(buf, rotg->PotAngle_nstep, 21);
193 if ( (rotg->eFittype == erotgFitPOT) && (rotg->PotAngle_nstep < 1) )
195 sprintf(warn_buf, "rot_potfit_nsteps%d < 1", g);
196 warning_error(wi, warn_buf);
198 CTYPE("For fit type 'potential', distance in degrees between two consecutive angles");
199 sprintf(buf, "rot_potfit_step%d", g);
200 RTYPE(buf, rotg->PotAngle_step, 0.25);
210 /* Check whether the box is unchanged */
211 static void check_box_unchanged(matrix f_box, matrix box, char fn[], warninp_t wi)
214 gmx_bool bSame = TRUE;
215 char warn_buf[STRLEN];
218 for (i = 0; i < DIM; i++)
220 for (ii = 0; ii < DIM; ii++)
222 if (f_box[i][ii] != box[i][ii])
230 sprintf(warn_buf, "%s Box size in reference file %s differs from actual box size!",
232 warning(wi, warn_buf);
233 pr_rvecs(stderr, 0, "Your box is:", box, 3);
234 pr_rvecs(stderr, 0, "Box in file:", f_box, 3);
239 /* Extract the reference positions for the rotation group(s) */
240 extern void set_reference_positions(
241 t_rot *rot, rvec *x, matrix box,
242 const char *fn, gmx_bool bSet, warninp_t wi)
246 t_trnheader header; /* Header information of reference file */
247 char base[STRLEN], extension[STRLEN], reffile[STRLEN];
249 rvec f_box[3]; /* Box from reference file */
252 /* Base name and extension of the reference file: */
253 strncpy(base, fn, STRLEN - 1);
254 base[STRLEN-1] = '\0';
255 extpos = strrchr(base, '.');
256 strcpy(extension, extpos+1);
260 for (g = 0; g < rot->ngrp; g++)
263 fprintf(stderr, "%s group %d has %d reference positions.\n", RotStr, g, rotg->nat);
264 snew(rotg->x_ref, rotg->nat);
266 /* Construct the name for the file containing the reference positions for this group: */
267 sprintf(reffile, "%s.%d.%s", base, g, extension);
269 /* If the base filename for the reference position files was explicitly set by
270 * the user, we issue a fatal error if the group file can not be found */
271 if (bSet && !gmx_fexist(reffile))
273 gmx_fatal(FARGS, "%s The file containing the reference positions was not found.\n"
274 "Expected the file '%s' for group %d.\n",
278 if (gmx_fexist(reffile))
280 fprintf(stderr, " Reading them from %s.\n", reffile);
281 read_trnheader(reffile, &header);
282 if (rotg->nat != header.natoms)
284 gmx_fatal(FARGS, "Number of atoms in file %s (%d) does not match the number of atoms in rotation group (%d)!\n",
285 reffile, header.natoms, rotg->nat);
287 read_trn(reffile, &header.step, &header.t, &header.lambda, f_box, &header.natoms, rotg->x_ref, NULL, NULL);
289 /* Check whether the box is unchanged and output a warning if not: */
290 check_box_unchanged(f_box, box, reffile, wi);
294 fprintf(stderr, " Saving them to %s.\n", reffile);
295 for (i = 0; i < rotg->nat; i++)
298 copy_rvec(x[ii], rotg->x_ref[i]);
300 write_trn(reffile, g, 0.0, 0.0, box, rotg->nat, rotg->x_ref, NULL, NULL);
306 extern void make_rotation_groups(t_rot *rot, char **rotgnames, t_blocka *grps, char **gnames)
312 for (g = 0; g < rot->ngrp; g++)
315 ig = search_string(rotgnames[g], grps->nr, gnames);
316 rotg->nat = grps->index[ig+1] - grps->index[ig];
320 fprintf(stderr, "Rotation group %d '%s' has %d atoms\n", g, rotgnames[g], rotg->nat);
321 snew(rotg->ind, rotg->nat);
322 for (i = 0; i < rotg->nat; i++)
324 rotg->ind[i] = grps->a[grps->index[ig]+i];
329 gmx_fatal(FARGS, "Rotation group %d '%s' is empty", g, rotgnames[g]);