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46 #include "gromacs/legacyheaders/typedefs.h"
47 #include "gromacs/legacyheaders/macros.h"
48 #include "gromacs/utility/smalloc.h"
49 #include "gromacs/math/units.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/legacyheaders/force.h"
52 #include "gromacs/fileio/confio.h"
53 #include "gromacs/legacyheaders/names.h"
54 #include "gromacs/legacyheaders/network.h"
55 #include "gromacs/legacyheaders/ns.h"
56 #include "gromacs/legacyheaders/nrnb.h"
57 #include "gromacs/legacyheaders/txtdump.h"
58 #include "gromacs/legacyheaders/qmmm.h"
59 #include "gromacs/utility/fatalerror.h"
61 /* ORCA interface routines */
63 void init_orca(t_QMrec *qm)
68 /* ORCA settings on the system */
69 buf = getenv("GMX_QM_ORCA_BASENAME");
72 snew(qm->orca_basename, 200);
73 sscanf(buf, "%s", qm->orca_basename);
77 gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
80 /* ORCA directory on the system */
82 buf = getenv("GMX_ORCA_PATH");
86 snew(qm->orca_dir, 200);
87 sscanf(buf, "%s", qm->orca_dir);
91 gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
94 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
95 fprintf(stderr, "ORCA initialised...\n\n");
96 /* since we append the output to the BASENAME.out file,
97 we should delete an existent old out-file here. */
98 sprintf(buf, "%s.out", qm->orca_basename);
103 void write_orca_input(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
107 FILE *out, *pcFile, *addInputFile, *LJCoeff;
108 char *buf, *orcaInput, *addInputFilename, *LJCoeffFilename, *pcFilename, *exclInName, *exclOutName;
112 /* write the first part of the input-file */
113 snew(orcaInput, 200);
114 sprintf(orcaInput, "%s.inp", qm->orca_basename);
115 out = fopen(orcaInput, "w");
117 snew(addInputFilename, 200);
118 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
119 addInputFile = fopen(addInputFilename, "r");
121 fprintf(out, "#input-file generated by GROMACS\n");
125 fprintf(out, "!QMMMOpt TightSCF\n");
126 fprintf(out, "%s\n", "%geom TS_Search EF end");
130 fprintf(out, "!QMMMOpt TightSCF\n");
134 fprintf(out, "!EnGrad TightSCF\n");
137 /* here we include the insertion of the additional orca-input */
139 if (addInputFile != NULL)
141 while (!feof(addInputFile))
143 if (fgets(buf, 200, addInputFile) != NULL)
151 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
154 fclose(addInputFile);
156 if (qm->bTS || qm->bOPT)
158 /* freeze the frontier QM atoms and Link atoms. This is
159 * important only if a full QM subsystem optimization is done
160 * with a frozen MM environmeent. For dynamics, or gromacs's own
161 * optimization routines this is not important.
163 /* ORCA reads the exclusions from LJCoeffFilename.Excl,
164 * so we have to rename the file
167 for (i = 0; i < qm->nrQMatoms; i++)
169 if (qm->frontatoms[i])
173 fprintf(out, "%s\n", "%geom");
174 fprintf(out, " Constraints \n");
177 fprintf(out, " {C %d C}\n", i); /* counting from 0 */
182 fprintf(out, " end\n end\n");
184 /* make a file with information on the C6 and C12 coefficients */
185 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
187 snew(exclInName, 200);
188 snew(exclOutName, 200);
189 sprintf(exclInName, "QMMMexcl.dat");
190 sprintf(exclOutName, "%s.LJ.Excl", qm->orca_basename);
191 rename(exclInName, exclOutName);
192 snew(LJCoeffFilename, 200);
193 sprintf(LJCoeffFilename, "%s.LJ", qm->orca_basename);
194 fprintf(out, "%s%s%s\n", "%LJCOEFFICIENTS \"", LJCoeffFilename, "\"");
195 /* make a file with information on the C6 and C12 coefficients */
196 LJCoeff = fopen(LJCoeffFilename, "w");
197 fprintf(LJCoeff, "%d\n", qm->nrQMatoms);
198 for (i = 0; i < qm->nrQMatoms; i++)
201 fprintf(LJCoeff, "%10.7lf %10.7lf\n", qm->c6[i], qm->c12[i]);
203 fprintf(LJCoeff, "%10.7f %10.7f\n", qm->c6[i], qm->c12[i]);
206 fprintf(LJCoeff, "%d\n", mm->nrMMatoms);
207 for (i = 0; i < mm->nrMMatoms; i++)
210 fprintf(LJCoeff, "%10.7lf %10.7lf\n", mm->c6[i], mm->c12[i]);
212 fprintf(LJCoeff, "%10.7f %10.7f\n", mm->c6[i], mm->c12[i]);
219 /* write charge and multiplicity */
220 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
222 /* write the QM coordinates */
223 for (i = 0; i < qm->nrQMatoms; i++)
226 if (qm->atomicnumberQM[i] == 0)
232 atomNr = qm->atomicnumberQM[i];
235 fprintf(out, "%3d %10.7lf %10.7lf %10.7lf\n",
241 fprintf(out, "%3d %10.7f %10.7f %10.7f\n",
250 /* write the MM point charge data */
251 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
253 /* name of the point charge file */
254 snew(pcFilename, 200);
255 sprintf(pcFilename, "%s.pc", qm->orca_basename);
256 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
257 pcFile = fopen(pcFilename, "w");
258 fprintf(pcFile, "%d\n", mm->nrMMatoms);
259 for (i = 0; i < mm->nrMMatoms; i++)
262 fprintf(pcFile, "%8.4lf %10.7lf %10.7lf %10.7lf\n",
268 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n",
275 fprintf(pcFile, "\n");
281 } /* write_orca_input */
283 real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
284 t_QMrec *qm, t_MMrec *mm)
289 buf[300], tmp[300], orca_xyzFilename[300], orca_pcgradFilename[300], orca_engradFilename[300];
293 *xyz, *pcgrad, *engrad;
298 /* in case of an optimization, the coordinates are printed in the
299 * xyz file, the energy and gradients for the QM part are stored in the engrad file
300 * and the gradients for the point charges are stored in the pc file.
303 /* we need the new xyz coordinates of the QM atoms only for separate QM-optimization
306 if (qm->bTS || qm->bOPT)
308 sprintf(orca_xyzFilename, "%s.xyz", qm->orca_basename);
309 xyz = fopen(orca_xyzFilename, "r");
310 if (fgets(buf, 300, xyz) == NULL)
312 gmx_fatal(FARGS, "Unexpected end of ORCA output");
314 if (fgets(buf, 300, xyz) == NULL)
316 gmx_fatal(FARGS, "Unexpected end of ORCA output");
318 for (i = 0; i < qm->nrQMatoms; i++)
320 if (fgets(buf, 300, xyz) == NULL)
322 gmx_fatal(FARGS, "Unexpected end of ORCA output");
325 sscanf(buf, "%s%lf%lf%lf\n",
331 sscanf(buf, "%d%f%f%f\n",
337 for (j = 0; j < DIM; j++)
339 qm->xQM[i][j] *= 0.1;
344 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
345 engrad = fopen(orca_engradFilename, "r");
346 /* we read the energy and the gradient for the qm-atoms from the engrad file
348 /* we can skip the first seven lines
350 for (j = 0; j < 7; j++)
352 if (fgets(buf, 300, engrad) == NULL)
354 gmx_fatal(FARGS, "Unexpected end of ORCA output");
357 /* now comes the energy
359 if (fgets(buf, 300, engrad) == NULL)
361 gmx_fatal(FARGS, "Unexpected end of ORCA output");
364 sscanf(buf, "%lf\n", &QMener);
366 sscanf(buf, "%f\n", &QMener);
368 /* we can skip the next three lines
370 for (j = 0; j < 3; j++)
372 if (fgets(buf, 300, engrad) == NULL)
374 gmx_fatal(FARGS, "Unexpected end of ORCA output");
377 /* next lines contain the gradients of the QM atoms
378 * now comes the gradient, one value per line:
379 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
382 for (i = 0; i < 3*qm->nrQMatoms; i++)
385 if (fgets(buf, 300, engrad) == NULL)
387 gmx_fatal(FARGS, "Unexpected end of ORCA output");
392 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
396 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
400 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
405 sscanf(buf, "%f\n", &QMgrad[k][XX]);
409 sscanf(buf, "%f\n", &QMgrad[k][YY]);
413 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
418 /* write the MM point charge data
420 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
422 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
423 pcgrad = fopen(orca_pcgradFilename, "r");
425 /* we read the gradient for the mm-atoms from the pcgrad file
427 /* we can skip the first line
429 if (fgets(buf, 300, pcgrad) == NULL)
431 gmx_fatal(FARGS, "Unexpected end of ORCA output");
433 for (i = 0; i < mm->nrMMatoms; i++)
435 if (fgets(buf, 300, pcgrad) == NULL)
437 gmx_fatal(FARGS, "Unexpected end of ORCA output");
440 sscanf(buf, "%lf%lf%lf\n",
445 sscanf(buf, "%f%f%f\n",
456 void do_orca(char *orca_dir, char *basename)
459 /* make the call to the orca binary through system()
460 * The location of the binary is set through the
465 sprintf(buf, "%s/%s %s.inp >> %s.out",
470 fprintf(stderr, "Calling '%s'\n", buf);
471 if (system(buf) != 0)
473 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
477 real call_orca(t_forcerec *fr,
478 t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
480 /* normal orca jobs */
493 sprintf(exe, "%s", "orca");
494 snew(QMgrad, qm->nrQMatoms);
495 snew(MMgrad, mm->nrMMatoms);
497 write_orca_input(fr, qm, mm);
498 do_orca(qm->orca_dir, qm->orca_basename);
499 QMener = read_orca_output(QMgrad, MMgrad, fr, qm, mm);
500 /* put the QMMM forces in the force array and to the fshift
502 for (i = 0; i < qm->nrQMatoms; i++)
504 for (j = 0; j < DIM; j++)
506 f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
507 fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
510 for (i = 0; i < mm->nrMMatoms; i++)
512 for (j = 0; j < DIM; j++)
514 f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
515 fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
518 QMener = QMener*HARTREE2KJ*AVOGADRO;
524 /* end of orca sub routines */