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41 #include "gromacs/fileio/readinp.h"
42 #include "gromacs/fileio/trrio.h"
43 #include "gromacs/fileio/warninp.h"
44 #include "gromacs/gmxpreprocess/readir.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/math/vecdump.h"
47 #include "gromacs/mdtypes/inputrec.h"
48 #include "gromacs/mdtypes/md_enums.h"
49 #include "gromacs/topology/block.h"
50 #include "gromacs/utility/cstringutil.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/futil.h"
53 #include "gromacs/utility/path.h"
54 #include "gromacs/utility/smalloc.h"
55 #include "gromacs/utility/stringutil.h"
57 static const char* RotStr = "Enforced rotation:";
60 static char s_vec[STRLEN];
63 static void string2dvec(char buf[], dvec nums)
65 if (sscanf(buf, "%lf%lf%lf", &nums[0], &nums[1], &nums[2]) != 3)
67 gmx_fatal(FARGS, "Expected three numbers at input line %s", buf);
72 extern char** read_rotparams(std::vector<t_inpfile>* inp, t_rot* rot, warninp_t wi)
77 char warn_buf[STRLEN];
81 /* read rotation parameters */
84 "Output frequency for angle, torque and rotation potential energy for the whole group");
85 rot->nstrout = get_eint(inp, "rot-nstrout", 100, wi);
86 printStringNoNewline(inp,
87 "Output frequency for per-slab data (angles, torques and slab centers)");
88 rot->nstsout = get_eint(inp, "rot-nstsout", 1000, wi);
89 printStringNoNewline(inp, "Number of rotation groups");
90 rot->ngrp = get_eint(inp, "rot-ngroups", 1, wi);
94 gmx_fatal(FARGS, "rot-ngroups should be >= 1");
97 snew(rot->grp, rot->ngrp);
99 /* Read the rotation groups */
100 snew(grpbuf, rot->ngrp);
101 for (g = 0; g < rot->ngrp; g++)
104 snew(grpbuf[g], STRLEN);
105 printStringNoNewline(inp, "Rotation group name");
106 sprintf(buf, "rot-group%d", g);
107 setStringEntry(inp, buf, grpbuf[g], "");
109 printStringNoNewline(inp,
110 "Rotation potential. Can be iso, iso-pf, pm, pm-pf, rm, rm-pf, rm2, "
111 "rm2-pf, flex, flex-t, flex2, flex2-t");
112 sprintf(buf, "rot-type%d", g);
113 rotg->eType = get_eenum(inp, buf, erotg_names);
115 printStringNoNewline(inp, "Use mass-weighting of the rotation group positions");
116 sprintf(buf, "rot-massw%d", g);
117 rotg->bMassW = get_eenum(inp, buf, yesno_names);
119 printStringNoNewline(inp, "Rotation vector, will get normalized");
120 sprintf(buf, "rot-vec%d", g);
121 setStringEntry(inp, buf, s_vec, "1.0 0.0 0.0");
122 string2dvec(s_vec, vec);
123 /* Normalize the rotation vector */
126 dsvmul(1.0 / dnorm(vec), vec, vec);
130 sprintf(warn_buf, "rot-vec%d = 0", g);
131 warning_error(wi, warn_buf);
133 fprintf(stderr, "%s Group %d (%s) normalized rot. vector: %f %f %f\n", RotStr, g,
134 erotg_names[rotg->eType], vec[0], vec[1], vec[2]);
135 for (m = 0; m < DIM; m++)
137 rotg->inputVec[m] = vec[m];
140 printStringNoNewline(inp, "Pivot point for the potentials iso, pm, rm, and rm2 (nm)");
141 sprintf(buf, "rot-pivot%d", g);
142 setStringEntry(inp, buf, s_vec, "0.0 0.0 0.0");
144 if ((rotg->eType == erotgISO) || (rotg->eType == erotgPM) || (rotg->eType == erotgRM)
145 || (rotg->eType == erotgRM2))
147 string2dvec(s_vec, vec);
149 for (m = 0; m < DIM; m++)
151 rotg->pivot[m] = vec[m];
154 printStringNoNewline(inp, "Rotation rate (degree/ps) and force constant (kJ/(mol*nm^2))");
155 sprintf(buf, "rot-rate%d", g);
156 rotg->rate = get_ereal(inp, buf, 0.0, wi);
158 sprintf(buf, "rot-k%d", g);
159 rotg->k = get_ereal(inp, buf, 0.0, wi);
162 sprintf(warn_buf, "rot-k%d <= 0", g);
163 warning_note(wi, warn_buf);
166 printStringNoNewline(inp, "Slab distance for flexible axis rotation (nm)");
167 sprintf(buf, "rot-slab-dist%d", g);
168 rotg->slab_dist = get_ereal(inp, buf, 1.5, wi);
169 if (rotg->slab_dist <= 0.0)
171 sprintf(warn_buf, "rot-slab-dist%d <= 0", g);
172 warning_error(wi, warn_buf);
175 printStringNoNewline(inp,
176 "Minimum value of Gaussian function for the force to be evaluated "
177 "(for flex* potentials)");
178 sprintf(buf, "rot-min-gauss%d", g);
179 rotg->min_gaussian = get_ereal(inp, buf, 1e-3, wi);
180 if (rotg->min_gaussian <= 0.0)
182 sprintf(warn_buf, "rot-min-gauss%d <= 0", g);
183 warning_error(wi, warn_buf);
186 printStringNoNewline(
187 inp, "Value of additive constant epsilon' (nm^2) for rm2* and flex2* potentials");
188 sprintf(buf, "rot-eps%d", g);
189 rotg->eps = get_ereal(inp, buf, 1e-4, wi);
190 if ((rotg->eps <= 0.0) && (rotg->eType == erotgRM2 || rotg->eType == erotgFLEX2))
192 sprintf(warn_buf, "rot-eps%d <= 0", g);
193 warning_error(wi, warn_buf);
196 printStringNoNewline(
198 "Fitting method to determine angle of rotation group (rmsd, norm, or potential)");
199 sprintf(buf, "rot-fit-method%d", g);
200 rotg->eFittype = get_eenum(inp, buf, erotg_fitnames);
201 printStringNoNewline(inp,
202 "For fit type 'potential', nr. of angles around the reference for "
203 "which the pot. is evaluated");
204 sprintf(buf, "rot-potfit-nsteps%d", g);
205 rotg->PotAngle_nstep = get_eint(inp, buf, 21, wi);
206 if ((rotg->eFittype == erotgFitPOT) && (rotg->PotAngle_nstep < 1))
208 sprintf(warn_buf, "rot-potfit-nsteps%d < 1", g);
209 warning_error(wi, warn_buf);
211 printStringNoNewline(
213 "For fit type 'potential', distance in degrees between two consecutive angles");
214 sprintf(buf, "rot-potfit-step%d", g);
215 rotg->PotAngle_step = get_ereal(inp, buf, 0.25, wi);
222 /* Check whether the box is unchanged */
223 static void check_box_unchanged(matrix f_box, matrix box, const char fn[], warninp_t wi)
227 char warn_buf[STRLEN];
230 for (i = 0; i < DIM; i++)
232 for (ii = 0; ii < DIM; ii++)
234 if (f_box[i][ii] != box[i][ii])
242 sprintf(warn_buf, "%s Box size in reference file %s differs from actual box size!", RotStr, fn);
243 warning(wi, warn_buf);
244 pr_rvecs(stderr, 0, "Your box is:", box, 3);
245 pr_rvecs(stderr, 0, "Box in file:", f_box, 3);
250 /* Extract the reference positions for the rotation group(s) */
251 extern void set_reference_positions(t_rot* rot, rvec* x, matrix box, const char* fn, bool bSet, warninp_t wi)
255 gmx_trr_header_t header; /* Header information of reference file */
256 rvec f_box[3]; /* Box from reference file */
258 for (g = 0; g < rot->ngrp; g++)
261 fprintf(stderr, "%s group %d has %d reference positions.\n", RotStr, g, rotg->nat);
262 snew(rotg->x_ref, rotg->nat);
264 /* Construct the name for the file containing the reference positions for this group: */
265 std::string reffileString =
266 gmx::Path::concatenateBeforeExtension(fn, gmx::formatString(".%d", g));
267 const char* reffile = reffileString.c_str();
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))
274 "%s The file containing the reference positions was not found.\n"
275 "Expected the file '%s' for group %d.\n",
279 if (gmx_fexist(reffile))
281 fprintf(stderr, " Reading them from %s.\n", reffile);
282 gmx_trr_read_single_header(reffile, &header);
283 if (rotg->nat != header.natoms)
286 "Number of atoms in file %s (%d) does not match the number of atoms in "
287 "rotation group (%d)!\n",
288 reffile, header.natoms, rotg->nat);
290 gmx_trr_read_single_frame(reffile, &header.step, &header.t, &header.lambda, f_box,
291 &header.natoms, rotg->x_ref, nullptr, nullptr);
293 /* Check whether the box is unchanged and output a warning if not: */
294 check_box_unchanged(f_box, box, reffile, wi);
298 fprintf(stderr, " Saving them to %s.\n", reffile);
299 for (i = 0; i < rotg->nat; i++)
302 copy_rvec(x[ii], rotg->x_ref[i]);
304 gmx_trr_write_single_frame(reffile, g, 0.0, 0.0, box, rotg->nat, rotg->x_ref, nullptr, nullptr);
310 extern void make_rotation_groups(t_rot* rot, char** rotgnames, t_blocka* grps, char** gnames)
316 for (g = 0; g < rot->ngrp; g++)
319 ig = search_string(rotgnames[g], grps->nr, gnames);
320 rotg->nat = grps->index[ig + 1] - grps->index[ig];
324 fprintf(stderr, "Rotation group %d '%s' has %d atoms\n", g, rotgnames[g], rotg->nat);
325 snew(rotg->ind, rotg->nat);
326 for (i = 0; i < rotg->nat; i++)
328 rotg->ind[i] = grps->a[grps->index[ig] + i];
333 gmx_fatal(FARGS, "Rotation group %d '%s' is empty", g, rotgnames[g]);