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48 #include "gromacs/fileio/confio.h"
49 #include "gromacs/gmxlib/network.h"
50 #include "gromacs/gmxlib/nrnb.h"
51 #include "gromacs/math/units.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/mdlib/qmmm.h"
54 #include "gromacs/mdtypes/md_enums.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/smalloc.h"
58 // When not built in a configuration with QMMM support, much of this
59 // code is unreachable by design. Tell clang not to warn about it.
60 #pragma GCC diagnostic push
61 #pragma GCC diagnostic ignored "-Wmissing-noreturn"
63 /* ORCA interface routines */
65 void init_orca(t_QMrec* qm)
73 "Cannot call ORCA unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=ORCA, "
74 "and ensure that linking will work correctly.");
77 /* ORCA settings on the system */
78 buf = getenv("GMX_QM_ORCA_BASENAME");
81 snew(qm->orca_basename, 200);
82 sscanf(buf, "%s", qm->orca_basename);
86 gmx_fatal(FARGS, "$GMX_QM_ORCA_BASENAME is not set\n");
89 /* ORCA directory on the system */
91 buf = getenv("GMX_ORCA_PATH");
95 snew(qm->orca_dir, 200);
96 sscanf(buf, "%s", qm->orca_dir);
100 gmx_fatal(FARGS, "$GMX_ORCA_PATH not set, check manual\n");
103 fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
104 fprintf(stderr, "ORCA initialised...\n\n");
105 /* since we append the output to the BASENAME.out file,
106 we should delete an existent old out-file here. */
107 sprintf(buf, "%s.out", qm->orca_basename);
112 static void write_orca_input(const t_QMMMrec* QMMMrec, t_QMrec* qm, t_MMrec* mm)
115 FILE *pcFile, *addInputFile;
116 char *buf, *orcaInput, *addInputFilename, *pcFilename;
118 /* write the first part of the input-file */
119 snew(orcaInput, 200);
120 sprintf(orcaInput, "%s.inp", qm->orca_basename);
121 FILE* out = fopen(orcaInput, "w");
123 snew(addInputFilename, 200);
124 sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
125 addInputFile = fopen(addInputFilename, "r");
127 fprintf(out, "#input-file generated by GROMACS\n");
129 fprintf(out, "!EnGrad TightSCF\n");
131 /* here we include the insertion of the additional orca-input */
133 if (addInputFile != nullptr)
135 while (!feof(addInputFile))
137 if (fgets(buf, 200, addInputFile) != nullptr)
145 gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
148 fclose(addInputFile);
150 /* write charge and multiplicity */
151 fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
153 /* write the QM coordinates */
154 for (i = 0; i < qm->nrQMatoms; i++)
157 if (qm->atomicnumberQM[i] == 0)
163 atomNr = qm->atomicnumberQM[i];
165 fprintf(out, "%3d %10.7f %10.7f %10.7f\n", atomNr, qm->xQM[i][XX] / 0.1,
166 qm->xQM[i][YY] / 0.1, qm->xQM[i][ZZ] / 0.1);
170 /* write the MM point charge data */
171 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
173 /* name of the point charge file */
174 snew(pcFilename, 200);
175 sprintf(pcFilename, "%s.pc", qm->orca_basename);
176 fprintf(out, "%s%s%s\n", "%pointcharges \"", pcFilename, "\"");
177 pcFile = fopen(pcFilename, "w");
178 fprintf(pcFile, "%d\n", mm->nrMMatoms);
179 for (i = 0; i < mm->nrMMatoms; i++)
181 fprintf(pcFile, "%8.4f %10.7f %10.7f %10.7f\n", mm->MMcharges[i],
182 mm->xMM[i][XX] / 0.1, mm->xMM[i][YY] / 0.1, mm->xMM[i][ZZ] / 0.1);
184 fprintf(pcFile, "\n");
190 } /* write_orca_input */
192 static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_QMMMrec* QMMMrec, t_QMrec* qm, t_MMrec* mm)
195 char buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
197 FILE *pcgrad, *engrad;
200 /* the energy and gradients for the QM part are stored in the engrad file
201 * and the gradients for the point charges are stored in the pc file.
203 sprintf(orca_engradFilename, "%s.engrad", qm->orca_basename);
204 engrad = fopen(orca_engradFilename, "r");
205 /* we read the energy and the gradient for the qm-atoms from the engrad file
207 /* we can skip the first seven lines
209 for (j = 0; j < 7; j++)
211 if (fgets(buf, 300, engrad) == nullptr)
213 gmx_fatal(FARGS, "Unexpected end of ORCA output");
216 /* now comes the energy
218 if (fgets(buf, 300, engrad) == nullptr)
220 gmx_fatal(FARGS, "Unexpected end of ORCA output");
223 sscanf(buf, "%lf\n", &QMener);
225 sscanf(buf, "%f\n", &QMener);
227 /* we can skip the next three lines
229 for (j = 0; j < 3; j++)
231 if (fgets(buf, 300, engrad) == nullptr)
233 gmx_fatal(FARGS, "Unexpected end of ORCA output");
236 /* next lines contain the gradients of the QM atoms
237 * now comes the gradient, one value per line:
238 * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
241 for (i = 0; i < 3 * qm->nrQMatoms; i++)
244 if (fgets(buf, 300, engrad) == nullptr)
246 gmx_fatal(FARGS, "Unexpected end of ORCA output");
251 sscanf(buf, "%lf\n", &QMgrad[k][XX]);
255 sscanf(buf, "%lf\n", &QMgrad[k][YY]);
259 sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
264 sscanf(buf, "%f\n", &QMgrad[k][XX]);
268 sscanf(buf, "%f\n", &QMgrad[k][YY]);
272 sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
277 /* write the MM point charge data
279 if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
281 sprintf(orca_pcgradFilename, "%s.pcgrad", qm->orca_basename);
282 pcgrad = fopen(orca_pcgradFilename, "r");
284 /* we read the gradient for the mm-atoms from the pcgrad file
286 /* we can skip the first line
288 if (fgets(buf, 300, pcgrad) == nullptr)
290 gmx_fatal(FARGS, "Unexpected end of ORCA output");
292 for (i = 0; i < mm->nrMMatoms; i++)
294 if (fgets(buf, 300, pcgrad) == nullptr)
296 gmx_fatal(FARGS, "Unexpected end of ORCA output");
299 sscanf(buf, "%lf%lf%lf\n", &MMgrad[i][XX], &MMgrad[i][YY], &MMgrad[i][ZZ]);
301 sscanf(buf, "%f%f%f\n", &MMgrad[i][XX], &MMgrad[i][YY], &MMgrad[i][ZZ]);
309 static void do_orca(char* orca_dir, char* basename)
312 /* make the call to the orca binary through system()
313 * The location of the binary is set through the
317 sprintf(buf, "%s/%s %s.inp >> %s.out", orca_dir, "orca", basename, basename);
318 fprintf(stderr, "Calling '%s'\n", buf);
319 if (system(buf) != 0)
321 gmx_fatal(FARGS, "Call to '%s' failed\n", buf);
325 real call_orca(const t_QMMMrec* qmmm, t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[])
327 /* normal orca jobs */
331 rvec * QMgrad, *MMgrad;
335 sprintf(exe, "%s", "orca");
336 snew(QMgrad, qm->nrQMatoms);
337 snew(MMgrad, mm->nrMMatoms);
339 write_orca_input(qmmm, qm, mm);
340 do_orca(qm->orca_dir, qm->orca_basename);
341 QMener = read_orca_output(QMgrad, MMgrad, qmmm, qm, mm);
342 /* put the QMMM forces in the force array and to the fshift
344 for (i = 0; i < qm->nrQMatoms; i++)
346 for (j = 0; j < DIM; j++)
348 f[i][j] = HARTREE_BOHR2MD * QMgrad[i][j];
349 fshift[i][j] = HARTREE_BOHR2MD * QMgrad[i][j];
352 for (i = 0; i < mm->nrMMatoms; i++)
354 for (j = 0; j < DIM; j++)
356 f[i + qm->nrQMatoms][j] = HARTREE_BOHR2MD * MMgrad[i][j];
357 fshift[i + qm->nrQMatoms][j] = HARTREE_BOHR2MD * MMgrad[i][j];
360 QMener = QMener * HARTREE2KJ * AVOGADRO;
366 /* end of orca sub routines */
368 #pragma GCC diagnostic pop