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43 #include "gromacs/commandline/pargs.h"
44 #include "gromacs/fileio/enxio.h"
45 #include "gromacs/fileio/matio.h"
46 #include "gromacs/fileio/trxio.h"
47 #include "gromacs/fileio/xvgr.h"
48 #include "gromacs/gmxana/gmx_ana.h"
49 #include "gromacs/gmxana/gstat.h"
50 #include "gromacs/math/functions.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/mdlib/energyoutput.h"
54 #include "gromacs/mdtypes/enerdata.h"
55 #include "gromacs/mdtypes/md_enums.h"
56 #include "gromacs/trajectory/energyframe.h"
57 #include "gromacs/utility/arraysize.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/fatalerror.h"
60 #include "gromacs/utility/futil.h"
61 #include "gromacs/utility/smalloc.h"
62 #include "gromacs/utility/strdb.h"
65 static int search_str2(int nstr, char** str, char* key)
68 int keylen = std::strlen(key);
71 while ((n < keylen) && ((key[n] < '0') || (key[n] > '9')))
75 for (i = 0; (i < nstr); i++)
77 if (gmx_strncasecmp(str[i], key, n) == 0)
86 int gmx_enemat(int argc, char* argv[])
88 const char* desc[] = {
89 "[THISMODULE] extracts an energy matrix from the energy file ([TT]-f[tt]).",
90 "With [TT]-groups[tt] a file must be supplied with on each",
91 "line a group of atoms to be used. For these groups matrix of",
92 "interaction energies will be extracted from the energy file",
93 "by looking for energy groups with names corresponding to pairs",
94 "of groups of atoms, e.g. if your [TT]-groups[tt] file contains::",
100 "then energy groups with names like 'Coul-SR:Protein-SOL' and ",
101 "'LJ:Protein-SOL' are expected in the energy file (although",
102 "[THISMODULE] is most useful if many groups are analyzed",
103 "simultaneously). Matrices for different energy types are written",
104 "out separately, as controlled by the",
105 "[TT]-[no]coul[tt], [TT]-[no]coulr[tt], [TT]-[no]coul14[tt], ",
106 "[TT]-[no]lj[tt], [TT]-[no]lj14[tt], ",
107 "[TT]-[no]bham[tt] and [TT]-[no]free[tt] options.",
108 "Finally, the total interaction energy energy per group can be ",
109 "calculated ([TT]-etot[tt]).[PAR]",
111 "An approximation of the free energy can be calculated using:",
112 "[MATH]E[SUB]free[sub] = E[SUB]0[sub] + kT ",
113 "[LOG][CHEVRON][EXP](E-E[SUB]0[sub])/kT[exp][chevron][log][math], where ",
114 "'[MATH][CHEVRON][chevron][math]'",
115 "stands for time-average. A file with reference free energies",
116 "can be supplied to calculate the free energy difference",
117 "with some reference state. Group names (e.g. residue names)",
118 "in the reference file should correspond to the group names",
119 "as used in the [TT]-groups[tt] file, but a appended number",
120 "(e.g. residue number) in the [TT]-groups[tt] will be ignored",
123 static gmx_bool bSum = FALSE;
124 static gmx_bool bMeanEmtx = TRUE;
125 static int skip = 0, nlevels = 20;
126 static real cutmax = 1e20, cutmin = -1e20, reftemp = 300.0;
127 static gmx_bool bCoulSR = TRUE, bCoul14 = FALSE;
128 static gmx_bool bLJSR = TRUE, bLJ14 = FALSE, bBhamSR = FALSE, bFree = TRUE;
134 "Sum the energy terms selected rather than display them all" },
135 { "-skip", FALSE, etINT, { &skip }, "Skip number of frames between data points" },
140 "with [TT]-groups[tt] extracts matrix of mean energies instead of "
141 "matrix for each timestep" },
142 { "-nlevels", FALSE, etINT, { &nlevels }, "number of levels for matrix colors" },
143 { "-max", FALSE, etREAL, { &cutmax }, "max value for energies" },
144 { "-min", FALSE, etREAL, { &cutmin }, "min value for energies" },
145 { "-coulsr", FALSE, etBOOL, { &bCoulSR }, "extract Coulomb SR energies" },
146 { "-coul14", FALSE, etBOOL, { &bCoul14 }, "extract Coulomb 1-4 energies" },
147 { "-ljsr", FALSE, etBOOL, { &bLJSR }, "extract Lennard-Jones SR energies" },
148 { "-lj14", FALSE, etBOOL, { &bLJ14 }, "extract Lennard-Jones 1-4 energies" },
149 { "-bhamsr", FALSE, etBOOL, { &bBhamSR }, "extract Buckingham SR energies" },
150 { "-free", FALSE, etBOOL, { &bFree }, "calculate free energy" },
155 "reference temperature for free energy calculation" }
157 /* We will define egSP more energy-groups:
158 egTotal (total energy) */
161 gmx_bool egrp_use[egNR + egSP];
165 gmx_enxnm_t* enm = nullptr;
169 gmx_bool bCont, bRef;
170 gmx_bool bCutmax, bCutmin;
171 real ** eneset, *time = nullptr;
172 int * set, i, j, prevk, k, m = 0, n, nre, nset, nenergy;
173 char** groups = nullptr;
174 char groupname[255], fn[255];
176 t_rgb rlo, rhi, rmid;
177 real emax, emid, emin;
178 real *** emat, **etot, *groupnr;
179 double beta, expE, **e, *eaver, *efree = nullptr, edum;
181 char ** ereflines, **erefres = nullptr;
182 real * eref = nullptr, *edif = nullptr;
184 gmx_output_env_t* oenv;
186 t_filenm fnm[] = { { efEDR, "-f", nullptr, ffOPTRD },
187 { efDAT, "-groups", "groups", ffREAD },
188 { efDAT, "-eref", "eref", ffOPTRD },
189 { efXPM, "-emat", "emat", ffWRITE },
190 { efXVG, "-etot", "energy", ffWRITE } };
191 #define NFILE asize(fnm)
193 if (!parse_common_args(&argc, argv, PCA_CAN_VIEW | PCA_CAN_TIME, NFILE, fnm, asize(pa), pa,
194 asize(desc), desc, 0, nullptr, &oenv))
199 for (i = 0; (i < egNR + egSP); i++)
203 egrp_use[egCOULSR] = bCoulSR;
204 egrp_use[egLJSR] = bLJSR;
205 egrp_use[egBHAMSR] = bBhamSR;
206 egrp_use[egCOUL14] = bCoul14;
207 egrp_use[egLJ14] = bLJ14;
208 egrp_use[egTotal] = TRUE;
210 bRef = opt2bSet("-eref", NFILE, fnm);
211 in = open_enx(ftp2fn(efEDR, NFILE, fnm), "r");
212 do_enxnms(in, &nre, &enm);
216 gmx_fatal(FARGS, "No energies!\n");
219 bCutmax = opt2parg_bSet("-max", asize(pa), pa);
220 bCutmin = opt2parg_bSet("-min", asize(pa), pa);
224 /* Read groupnames from input file and construct selection of
225 energy groups from it*/
227 fprintf(stderr, "Will read groupnames from inputfile\n");
228 ngroups = get_lines(opt2fn("-groups", NFILE, fnm), &groups);
229 fprintf(stderr, "Read %d groups\n", ngroups);
230 snew(set, static_cast<size_t>(gmx::square(ngroups) * egNR / 2));
233 for (i = 0; (i < ngroups); i++)
235 for (j = i; (j < ngroups); j++)
237 for (m = 0; (m < egNR); m++)
241 sprintf(groupname, "%s:%s-%s", egrp_nm[m], groups[i], groups[j]);
242 bool foundMatch = false;
243 for (k = prevk; (k < prevk + nre); k++)
245 if (std::strcmp(enm[k % nre].name, groupname) == 0)
255 "WARNING! could not find group %s (%d,%d) "
267 fprintf(stderr, "\n");
270 // Return an error, can't do what the user asked for
272 "None of the specified energy groups were found in this .edr file.\n"
273 "Perhaps you used the wrong groups, the wrong files, or didn't use a .tpr\n"
274 "that was made from an .mdp file that specified these energy groups.\n");
278 snew(eneset, nset + 1);
279 fprintf(stderr, "Will select half-matrix of energies with %d elements\n", n);
281 /* Start reading energy frames */
287 bCont = do_enx(in, fr);
290 timecheck = check_times(fr->t);
292 } while (bCont && (timecheck < 0));
296 #define DONTSKIP(cnt) (skip) ? (((cnt) % skip) == 0) : TRUE
300 fprintf(stderr, "\rRead frame: %d, Time: %.3f", teller, fr->t);
303 if ((nenergy % 1000) == 0)
305 srenew(time, nenergy + 1000);
306 for (i = 0; (i <= nset); i++)
308 srenew(eneset[i], nenergy + 1000);
311 time[nenergy] = fr->t;
313 for (i = 0; (i < nset); i++)
315 eneset[i][nenergy] = fr->ener[set[i]].e;
316 sum += fr->ener[set[i]].e;
320 eneset[nset][nenergy] = sum;
326 } while (bCont && (timecheck == 0));
328 fprintf(stderr, "\n");
331 "Will build energy half-matrix of %d groups, %d elements, "
333 ngroups, nset, nenergy);
335 snew(emat, egNR + egSP);
336 for (j = 0; (j < egNR + egSP); j++)
340 snew(emat[j], ngroups);
341 for (i = 0; (i < ngroups); i++)
343 snew(emat[j][i], ngroups);
347 snew(groupnr, ngroups);
348 for (i = 0; (i < ngroups); i++)
364 for (i = 0; (i < ngroups); i++)
369 for (i = 0; (i < ngroups); i++)
371 for (j = i; (j < ngroups); j++)
373 for (m = 0; (m < egNR); m++)
377 for (k = 0; (k < nenergy); k++)
379 emat[m][i][j] += eneset[n][k];
380 e[i][k] += eneset[n][k]; /* *0.5; */
381 e[j][k] += eneset[n][k]; /* *0.5; */
384 emat[egTotal][i][j] += emat[m][i][j];
385 emat[m][i][j] /= nenergy;
386 emat[m][j][i] = emat[m][i][j];
389 emat[egTotal][i][j] /= nenergy;
390 emat[egTotal][j][i] = emat[egTotal][i][j];
397 fprintf(stderr, "Will read reference energies from inputfile\n");
398 neref = get_lines(opt2fn("-eref", NFILE, fnm), &ereflines);
399 fprintf(stderr, "Read %d reference energies\n", neref);
401 snew(erefres, neref);
402 for (i = 0; (i < neref); i++)
405 sscanf(ereflines[i], "%s %lf", erefres[i], &edum);
409 snew(eaver, ngroups);
410 for (i = 0; (i < ngroups); i++)
412 for (k = 0; (k < nenergy); k++)
418 beta = 1.0 / (BOLTZ * reftemp);
419 snew(efree, ngroups);
421 for (i = 0; (i < ngroups); i++)
424 for (k = 0; (k < nenergy); k++)
426 expE += std::exp(beta * (e[i][k] - eaver[i]));
428 efree[i] = std::log(expE / nenergy) / beta + eaver[i];
431 n = search_str2(neref, erefres, groups[i]);
434 edif[i] = efree[i] - eref[n];
440 "WARNING: group %s not found "
441 "in reference energies.\n",
452 emid = 0.0; /*(emin+emax)*0.5;*/
453 egrp_nm[egTotal] = "total";
454 for (m = 0; (m < egNR + egSP); m++)
460 for (i = 0; (i < ngroups); i++)
462 for (j = i; (j < ngroups); j++)
464 if (emat[m][i][j] > emax)
466 emax = emat[m][i][j];
468 else if (emat[m][i][j] < emin)
470 emin = emat[m][i][j];
477 "Matrix of %s energy is uniform at %f "
478 "(will not produce output).\n",
483 fprintf(stderr, "Matrix of %s energy ranges from %f to %f\n", egrp_nm[m], emin, emax);
484 if ((bCutmax) || (emax > cutmax))
488 if ((bCutmin) || (emin < cutmin))
492 if ((emax == cutmax) || (emin == cutmin))
494 fprintf(stderr, "Energy range adjusted: %f to %f\n", emin, emax);
497 sprintf(fn, "%s%s", egrp_nm[m], ftp2fn(efXPM, NFILE, fnm));
498 sprintf(label, "%s Interaction Energies", egrp_nm[m]);
499 out = gmx_ffopen(fn, "w");
502 write_xpm(out, 0, label, "Energy (kJ/mol)", "Residue Index",
503 "Residue Index", ngroups, ngroups, groupnr, groupnr, emat[m],
504 emid, emax, rmid, rhi, &nlevels);
506 else if (emax <= emid)
508 write_xpm(out, 0, label, "Energy (kJ/mol)", "Residue Index",
509 "Residue Index", ngroups, ngroups, groupnr, groupnr, emat[m],
510 emin, emid, rlo, rmid, &nlevels);
514 write_xpm3(out, 0, label, "Energy (kJ/mol)", "Residue Index",
515 "Residue Index", ngroups, ngroups, groupnr, groupnr, emat[m],
516 emin, emid, emax, rlo, rmid, rhi, &nlevels);
522 snew(etot, egNR + egSP);
523 for (m = 0; (m < egNR + egSP); m++)
525 snew(etot[m], ngroups);
526 for (i = 0; (i < ngroups); i++)
528 for (j = 0; (j < ngroups); j++)
530 etot[m][i] += emat[m][i][j];
535 out = xvgropen(ftp2fn(efXVG, NFILE, fnm), "Mean Energy", "Residue", "kJ/mol", oenv);
536 xvgr_legend(out, 0, nullptr, oenv);
538 if (output_env_get_print_xvgr_codes(oenv))
540 char str1[STRLEN], str2[STRLEN];
541 if (output_env_get_xvg_format(oenv) == XvgFormat::Xmgr)
543 sprintf(str1, "@ legend string ");
548 sprintf(str1, "@ s");
549 sprintf(str2, " legend ");
552 for (m = 0; (m < egNR + egSP); m++)
556 fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, egrp_nm[m]);
561 fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, "Free");
565 fprintf(out, "%s%d%s \"%s\"\n", str1, j++, str2, "Diff");
567 fprintf(out, "@TYPE xy\n");
568 fprintf(out, "#%3s", "grp");
570 for (m = 0; (m < egNR + egSP); m++)
574 fprintf(out, " %9s", egrp_nm[m]);
579 fprintf(out, " %9s", "Free");
583 fprintf(out, " %9s", "Diff");
587 for (i = 0; (i < ngroups); i++)
589 fprintf(out, "%3.0f", groupnr[i]);
590 for (m = 0; (m < egNR + egSP); m++)
594 fprintf(out, " %9.5g", etot[m][i]);
599 fprintf(out, " %9.5g", efree[i]);
603 fprintf(out, " %9.5g", edif[i]);
612 "While typing at your keyboard, suddenly...\n"
613 "...nothing happens.\nWARNING: Not Implemented Yet\n");
615 out=ftp2FILE(efMAT,NFILE,fnm,"w");
618 for (k=0; (k<nenergy); k++) {
619 for (i=0; (i<ngroups); i++)
620 for (j=i+1; (j<ngroups); j++)
621 emat[i][j]=eneset[n][k];
622 sprintf(label,"t=%.0f ps",time[k]);
623 write_matrix(out,ngroups,1,ngroups,groupnr,emat,label,emin,emax,nlevels);