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47 #include "gromacs/fileio/confio.h"
48 #include "gromacs/gmxlib/network.h"
49 #include "gromacs/gmxlib/nrnb.h"
50 #include "gromacs/math/units.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/mdlib/ns.h"
53 #include "gromacs/mdlib/qmmm.h"
54 #include "gromacs/mdtypes/forcerec.h"
55 #include "gromacs/mdtypes/md_enums.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/smalloc.h"
59 /* ORCA interface routines */
61 void init_orca(t_QMrec *qm)
66 /* ORCA settings on the system */
67 buf = getenv("GMX_QM_ORCA_BASENAME");
70 snew(qm->orca_basename, 200);
71 sscanf(buf, "%s", qm->orca_basename);
75 gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
78 /* ORCA directory on the system */
80 buf = getenv("GMX_ORCA_PATH");
84 snew(qm->orca_dir, 200);
85 sscanf(buf, "%s", qm->orca_dir);
89 gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
92 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
93 fprintf(stderr, "ORCA initialised...\n\n");
94 /* since we append the output to the BASENAME.out file,
95 we should delete an existent old out-file here. */
96 sprintf(buf, "%s.out", qm->orca_basename);
101 static void write_orca_input(t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
105 FILE *out, *pcFile, *addInputFile;
106 char *buf, *orcaInput, *addInputFilename, *pcFilename;
110 /* write the first part of the input-file */
111 snew(orcaInput, 200);
112 sprintf(orcaInput, "%s.inp", qm->orca_basename);
113 out = fopen(orcaInput, "w");
115 snew(addInputFilename, 200);
116 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
117 addInputFile = fopen(addInputFilename, "r");
119 fprintf(out, "#input-file generated by GROMACS\n");
121 fprintf(out, "!EnGrad TightSCF\n");
123 /* here we include the insertion of the additional orca-input */
125 if (addInputFile != nullptr)
127 while (!feof(addInputFile))
129 if (fgets(buf, 200, addInputFile) != nullptr)
137 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
140 fclose(addInputFile);
142 /* write charge and multiplicity */
143 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
145 /* write the QM coordinates */
146 for (i = 0; i < qm->nrQMatoms; i++)
149 if (qm->atomicnumberQM[i] == 0)
155 atomNr = qm->atomicnumberQM[i];
157 fprintf(out, "%3d %10.7f %10.7f %10.7f\n",
165 /* write the MM point charge data */
166 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
168 /* name of the point charge file */
169 snew(pcFilename, 200);
170 sprintf(pcFilename, "%s.pc", qm->orca_basename);
171 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
172 pcFile = fopen(pcFilename, "w");
173 fprintf(pcFile, "%d\n", mm->nrMMatoms);
174 for (i = 0; i < mm->nrMMatoms; i++)
176 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n",
182 fprintf(pcFile, "\n");
188 } /* write_orca_input */
190 static real read_orca_output(rvec QMgrad[], rvec MMgrad[], t_forcerec *fr,
191 t_QMrec *qm, t_MMrec *mm)
196 buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
206 /* the energy and gradients for the QM part are stored in the engrad file
207 * and the gradients for the point charges are stored in the pc file.
209 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
210 engrad = fopen(orca_engradFilename, "r");
211 /* we read the energy and the gradient for the qm-atoms from the engrad file
213 /* we can skip the first seven lines
215 for (j = 0; j < 7; j++)
217 if (fgets(buf, 300, engrad) == nullptr)
219 gmx_fatal(FARGS, "Unexpected end of ORCA output");
222 /* now comes the energy
224 if (fgets(buf, 300, engrad) == nullptr)
226 gmx_fatal(FARGS, "Unexpected end of ORCA output");
229 sscanf(buf, "%lf\n", &QMener);
231 sscanf(buf, "%f\n", &QMener);
233 /* we can skip the next three lines
235 for (j = 0; j < 3; j++)
237 if (fgets(buf, 300, engrad) == nullptr)
239 gmx_fatal(FARGS, "Unexpected end of ORCA output");
242 /* next lines contain the gradients of the QM atoms
243 * now comes the gradient, one value per line:
244 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
247 for (i = 0; i < 3*qm->nrQMatoms; i++)
250 if (fgets(buf, 300, engrad) == nullptr)
252 gmx_fatal(FARGS, "Unexpected end of ORCA output");
257 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
261 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
265 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
270 sscanf(buf, "%f\n", &QMgrad[k][XX]);
274 sscanf(buf, "%f\n", &QMgrad[k][YY]);
278 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
283 /* write the MM point charge data
285 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
287 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
288 pcgrad = fopen(orca_pcgradFilename, "r");
290 /* we read the gradient for the mm-atoms from the pcgrad file
292 /* we can skip the first line
294 if (fgets(buf, 300, pcgrad) == nullptr)
296 gmx_fatal(FARGS, "Unexpected end of ORCA output");
298 for (i = 0; i < mm->nrMMatoms; i++)
300 if (fgets(buf, 300, pcgrad) == nullptr)
302 gmx_fatal(FARGS, "Unexpected end of ORCA output");
305 sscanf(buf, "%lf%lf%lf\n",
310 sscanf(buf, "%f%f%f\n",
321 static void do_orca(char *orca_dir, char *basename)
324 /* make the call to the orca binary through system()
325 * The location of the binary is set through the
330 sprintf(buf, "%s/%s %s.inp >> %s.out",
335 fprintf(stderr, "Calling '%s'\n", buf);
336 if (system(buf) != 0)
338 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
342 real call_orca(t_forcerec *fr,
343 t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
345 /* normal orca jobs */
358 sprintf(exe, "%s", "orca");
359 snew(QMgrad, qm->nrQMatoms);
360 snew(MMgrad, mm->nrMMatoms);
362 write_orca_input(fr, qm, mm);
363 do_orca(qm->orca_dir, qm->orca_basename);
364 QMener = read_orca_output(QMgrad, MMgrad, fr, qm, mm);
365 /* put the QMMM forces in the force array and to the fshift
367 for (i = 0; i < qm->nrQMatoms; i++)
369 for (j = 0; j < DIM; j++)
371 f[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
372 fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
375 for (i = 0; i < mm->nrMMatoms; i++)
377 for (j = 0; j < DIM; j++)
379 f[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
380 fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
383 QMener = QMener*HARTREE2KJ*AVOGADRO;
389 /* end of orca sub routines */