/* mopac interface routines */
-static void
- F77_FUNC(inigms, IMIGMS) ();
+static void F77_FUNC(inigms, IMIGMS)();
-static void
- F77_FUNC(grads, GRADS) (const int *nrqmat, real *qmcrd, const int *nrmmat, const real *mmchrg,
- real *mmcrd, real *qmgrad, real *mmgrad, real *energy);
+static void F77_FUNC(grads, GRADS)(const int* nrqmat,
+ real* qmcrd,
+ const int* nrmmat,
+ const real* mmchrg,
+ real* mmcrd,
+ real* qmgrad,
+ real* mmgrad,
+ real* energy);
#if !GMX_QMMM_GAMESS
// Stub definitions to make compilation succeed when not configured
// issue fatal errors here, because that introduces problems with
// tools suggesting and prohibiting noreturn attributes.
-void F77_FUNC(inigms, IMIGMS) ()
-{
-};
+void F77_FUNC(inigms, IMIGMS)(){};
// NOLINTNEXTLINE(readability-named-parameter)
-void F77_FUNC(grads, GRADS) (const int *, real *, const int *,
- const real *, real *, real *,
- real *, real *)
-{
-};
+void F77_FUNC(grads, GRADS)(const int*, real*, const int*, const real*, real*, real*, real*, real*){};
#endif
-void init_gamess(const t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
+void init_gamess(const t_commrec* cr, t_QMrec* qm, t_MMrec* mm)
{
/* it works hopelessly complicated :-)
* first a file is written. Then the standard gamess input/output
* and energy evaluations are called. This setup works fine for
* dynamics simulations. 7-6-2002 (London)
*/
- int
- i, j;
- FILE
- *out;
- char
- periodic_system[37][3] = {
- "XX", "H ", "He", "Li", "Be", "B ", "C ", "N ",
- "O ", "F ", "Ne", "Na", "Mg", "Al", "Si", "P ",
- "S ", "Cl", "Ar", "K ", "Ca", "Sc", "Ti", "V ",
- "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga",
- "Ge", "As", "Se", "Br", "Kr"
- };
+ int i, j;
+ FILE* out;
+ char periodic_system[37][3] = { "XX", "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ",
+ "Ne", "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ",
+ "Ca", "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu",
+ "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr" };
if (!GMX_QMMM_GAMESS)
{
- gmx_fatal(FARGS, "Cannot call GAMESS unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=GAMESS, and ensure that linking will work correctly.");
+ gmx_fatal(FARGS,
+ "Cannot call GAMESS unless linked against it. Use cmake "
+ "-DGMX_QMMM_PROGRAM=GAMESS, and ensure that linking will work correctly.");
}
if (PAR(cr))
* preformance on more than 4 cpu's is rather poor at the moment.
*/
fprintf(out, "memory 48000000\nPARALLEL IOMODE SCREENED\n");
- fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n",
- qm->nelectrons, qm->multiplicity);
+ fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n", qm->nelectrons,
+ qm->multiplicity);
for (i = 0; i < qm->nrQMatoms; i++)
{
#ifdef DOUBLE
- fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf %2s\n",
- i/2.,
- i/3.,
- i/4.,
- qm->atomicnumberQM[i]*1.0,
- periodic_system[qm->atomicnumberQM[i]]);
+ fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf %2s\n", i / 2., i / 3., i / 4.,
+ qm->atomicnumberQM[i] * 1.0, periodic_system[qm->atomicnumberQM[i]]);
#else
- fprintf(out, "%10.7f %10.7f %10.7f %5.3f %2s\n",
- i/2.,
- i/3.,
- i/4.,
- qm->atomicnumberQM[i]*1.0,
- periodic_system[qm->atomicnumberQM[i]]);
+ fprintf(out, "%10.7f %10.7f %10.7f %5.3f %2s\n", i / 2., i / 3., i / 4.,
+ qm->atomicnumberQM[i] * 1.0, periodic_system[qm->atomicnumberQM[i]]);
#endif
}
if (mm->nrMMatoms)
{
- for (j = i; j < i+2; j++)
+ for (j = i; j < i + 2; j++)
{
#ifdef DOUBLE
- fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf BQ\n",
- j/5.,
- j/6.,
- j/7.,
- 1.0);
+ fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf BQ\n", j / 5., j / 6., j / 7., 1.0);
#else
- fprintf(out, "%10.7f %10.7f %10.7f %5.3f BQ\n",
- j/5.,
- j/6.,
- j/7.,
- 2.0);
+ fprintf(out, "%10.7f %10.7f %10.7f %5.3f BQ\n", j / 5., j / 6., j / 7., 2.0);
#endif
}
}
fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n",
- eQMbasis_names[qm->QMbasis],
- eQMmethod_names[qm->QMmethod]); /* see enum.h */
+ eQMbasis_names[qm->QMbasis], eQMmethod_names[qm->QMmethod]); /* see enum.h */
fclose(out);
}
gmx_barrier(cr);
- F77_FUNC(inigms, IMIGMS) ();
+ F77_FUNC(inigms, IMIGMS)();
}
else /* normal serial run */
/* of these options I am not completely sure.... the overall
* preformance on more than 4 cpu's is rather poor at the moment.
*/
- fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n",
- qm->nelectrons, qm->multiplicity);
+ fprintf(out, "ELEC %d\nMULT %d\nSUPER ON\nNOSYM\nGEOMETRY ANGSTROM\n", qm->nelectrons,
+ qm->multiplicity);
for (i = 0; i < qm->nrQMatoms; i++)
{
#ifdef DOUBLE
- fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf %2s\n",
- i/2.,
- i/3.,
- i/4.,
- qm->atomicnumberQM[i]*1.0,
- periodic_system[qm->atomicnumberQM[i]]);
+ fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf %2s\n", i / 2., i / 3., i / 4.,
+ qm->atomicnumberQM[i] * 1.0, periodic_system[qm->atomicnumberQM[i]]);
#else
- fprintf(out, "%10.7f %10.7f %10.7f %5.3f %2s\n",
- i/2.,
- i/3.,
- i/4.,
- qm->atomicnumberQM[i]*1.0,
- periodic_system[qm->atomicnumberQM[i]]);
+ fprintf(out, "%10.7f %10.7f %10.7f %5.3f %2s\n", i / 2., i / 3., i / 4.,
+ qm->atomicnumberQM[i] * 1.0, periodic_system[qm->atomicnumberQM[i]]);
#endif
}
if (mm->nrMMatoms)
{
- for (j = i; j < i+2; j++)
+ for (j = i; j < i + 2; j++)
{
#ifdef DOUBLE
- fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf BQ\n",
- j/5.,
- j/6.,
- j/7.,
- 1.0);
+ fprintf(out, "%10.7lf %10.7lf %10.7lf %5.3lf BQ\n", j / 5., j / 6., j / 7., 1.0);
#else
- fprintf(out, "%10.7f %10.7f %10.7f %5.3f BQ\n",
- j/5.,
- j/6.,
- j/7.,
- 2.0);
+ fprintf(out, "%10.7f %10.7f %10.7f %5.3f BQ\n", j / 5., j / 6., j / 7., 2.0);
#endif
}
}
- fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n",
- eQMbasis_names[qm->QMbasis],
+ fprintf(out, "END\nBASIS %s\nRUNTYPE GRADIENT\nSCFTYPE %s\n", eQMbasis_names[qm->QMbasis],
eQMmethod_names[qm->QMmethod]); /* see enum.h */
- F77_FUNC(inigms, IMIGMS) ();
+ F77_FUNC(inigms, IMIGMS)();
}
}
-real call_gamess(const t_QMrec *qm, const t_MMrec *mm,
- rvec f[], rvec fshift[])
+real call_gamess(const t_QMrec* qm, const t_MMrec* mm, rvec f[], rvec fshift[])
{
/* do the actual QMMM calculation using GAMESS-UK. In this
* implementation (3-2001) a system call is made to the GAMESS-UK
* binary. Now we are working to get the electron integral, SCF, and
* gradient routines linked directly
*/
- int
- i, j;
- real
- QMener = 0.0, *qmgrad, *mmgrad, *mmcrd, *qmcrd, energy = 0;
+ int i, j;
+ real QMener = 0.0, *qmgrad, *mmgrad, *mmcrd, *qmcrd, energy = 0;
- snew(qmcrd, 3*(qm->nrQMatoms));
- snew(mmcrd, 3*(mm->nrMMatoms));
- snew(qmgrad, 3*(qm->nrQMatoms));
- snew(mmgrad, 3*(mm->nrMMatoms));
+ snew(qmcrd, 3 * (qm->nrQMatoms));
+ snew(mmcrd, 3 * (mm->nrMMatoms));
+ snew(qmgrad, 3 * (qm->nrQMatoms));
+ snew(mmgrad, 3 * (mm->nrMMatoms));
/* copy the data from qr into the arrays that are going to be used
* in the fortran routines of gamess
{
for (j = 0; j < DIM; j++)
{
- qmcrd[DIM*i+j] = 1/BOHR2NM*qm->xQM[i][j];
+ qmcrd[DIM * i + j] = 1 / BOHR2NM * qm->xQM[i][j];
}
}
for (i = 0; i < mm->nrMMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
- mmcrd[DIM*i+j] = 1/BOHR2NM*mm->xMM[i][j];
+ mmcrd[DIM * i + j] = 1 / BOHR2NM * mm->xMM[i][j];
}
}
- for (i = 0; i < 3*qm->nrQMatoms; i += 3)
+ for (i = 0; i < 3 * qm->nrQMatoms; i += 3)
{
- fprintf(stderr, "%8.5f, %8.5f, %8.5f\n",
- qmcrd[i],
- qmcrd[i+1],
- qmcrd[i+2]);
+ fprintf(stderr, "%8.5f, %8.5f, %8.5f\n", qmcrd[i], qmcrd[i + 1], qmcrd[i + 2]);
}
- F77_FUNC(grads, GRADS) (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms, mm->MMcharges,
- mmcrd, qmgrad, mmgrad, &energy);
+ F77_FUNC(grads, GRADS)
+ (&qm->nrQMatoms, qmcrd, &mm->nrMMatoms, mm->MMcharges, mmcrd, qmgrad, mmgrad, &energy);
for (i = 0; i < qm->nrQMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
- f[i][j] = HARTREE_BOHR2MD*qmgrad[3*i+j];
- fshift[i][j] = HARTREE_BOHR2MD*qmgrad[3*i+j];
+ f[i][j] = HARTREE_BOHR2MD * qmgrad[3 * i + j];
+ fshift[i][j] = HARTREE_BOHR2MD * qmgrad[3 * i + j];
}
}
for (i = 0; i < mm->nrMMatoms; i++)
{
for (j = 0; j < DIM; j++)
{
- f[i][j] = HARTREE_BOHR2MD*mmgrad[3*i+j];
- fshift[i][j] = HARTREE_BOHR2MD*mmgrad[3*i+j];
+ f[i][j] = HARTREE_BOHR2MD * mmgrad[3 * i + j];
+ fshift[i][j] = HARTREE_BOHR2MD * mmgrad[3 * i + j];
}
}
/* convert a.u to kJ/mol */
- QMener = energy*HARTREE2KJ*AVOGADRO;
- return(QMener);
+ QMener = energy * HARTREE2KJ * AVOGADRO;
+ return (QMener);
}
#pragma GCC diagnostic pop
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff