* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
+#include "gmxpre.h"
+
+#include "gromacs/legacyheaders/force.h"
+
#include "config.h"
#include <assert.h>
#include <math.h>
#include <string.h>
-#include "typedefs.h"
-#include "macros.h"
-#include "force.h"
-#include "nonbonded.h"
-#include "names.h"
-#include "network.h"
-#include "ns.h"
-#include "nrnb.h"
-#include "bondf.h"
-#include "txtdump.h"
-#include "coulomb.h"
-#include "pme.h"
-#include "mdrun.h"
-#include "domdec.h"
-#include "qmmm.h"
-#include "gmx_omp_nthreads.h"
-
+#include "gromacs/bonded/bonded.h"
+#include "gromacs/legacyheaders/coulomb.h"
+#include "gromacs/legacyheaders/domdec.h"
+#include "gromacs/legacyheaders/gmx_omp_nthreads.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/mdrun.h"
+#include "gromacs/legacyheaders/names.h"
+#include "gromacs/legacyheaders/network.h"
+#include "gromacs/legacyheaders/nonbonded.h"
+#include "gromacs/legacyheaders/nrnb.h"
+#include "gromacs/legacyheaders/ns.h"
+#include "gromacs/legacyheaders/pme.h"
+#include "gromacs/legacyheaders/qmmm.h"
+#include "gromacs/legacyheaders/txtdump.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/legacyheaders/types/commrec.h"
#include "gromacs/math/vec.h"
#include "gromacs/pbcutil/ishift.h"
}
}
-void gmx_print_sepdvdl(FILE *fplog, const char *s, real v, real dvdlambda)
-{
- fprintf(fplog, " %-30s V %12.5e dVdl %12.5e\n", s, v, dvdlambda);
-}
-
-void do_force_lowlevel(FILE *fplog, gmx_int64_t step,
- t_forcerec *fr, t_inputrec *ir,
+void do_force_lowlevel(t_forcerec *fr, t_inputrec *ir,
t_idef *idef, t_commrec *cr,
t_nrnb *nrnb, gmx_wallcycle_t wcycle,
t_mdatoms *md,
t_fcdata *fcd,
gmx_localtop_t *top,
gmx_genborn_t *born,
- t_atomtypes *atype,
gmx_bool bBornRadii,
matrix box,
t_lambda *fepvals,
{
int i, j;
int donb_flags;
- gmx_bool bDoEpot, bSepDVDL, bSB;
+ gmx_bool bDoEpot, bSB;
int pme_flags;
matrix boxs;
rvec box_size;
double t0 = 0.0, t1, t2, t3; /* time measurement for coarse load balancing */
#endif
-#define PRINT_SEPDVDL(s, v, dvdlambda) if (bSepDVDL) { gmx_print_sepdvdl(fplog, s, v, dvdlambda); }
-
set_pbc(&pbc, fr->ePBC, box);
/* reset free energy components */
box_size[i] = box[i][i];
}
- bSepDVDL = (fr->bSepDVDL && do_per_step(step, ir->nstlog));
debug_gmx();
/* do QMMM first if requested */
enerd->term[F_EQM] = calculate_QMMM(cr, x, f, fr);
}
- if (bSepDVDL)
- {
- fprintf(fplog, "Step %s: non-bonded V and dVdl for rank %d:\n",
- gmx_step_str(step, buf), cr->nodeid);
- }
-
/* Call the short range functions all in one go. */
#ifdef GMX_MPI
/* foreign lambda component for walls */
real dvdl_walls = do_walls(ir, fr, box, md, x, f, lambda[efptVDW],
enerd->grpp.ener[egLJSR], nrnb);
- PRINT_SEPDVDL("Walls", 0.0, dvdl_walls);
enerd->dvdl_lin[efptVDW] += dvdl_walls;
}
enerd->dvdl_lin[efptCOUL] += dvdl_nb[efptCOUL];
}
- if (bSepDVDL)
- {
- real V_short_range = 0;
- real dvdl_short_range = 0;
-
- for (i = 0; i < enerd->grpp.nener; i++)
- {
- V_short_range +=
- (fr->bBHAM ?
- enerd->grpp.ener[egBHAMSR][i] :
- enerd->grpp.ener[egLJSR][i])
- + enerd->grpp.ener[egCOULSR][i] + enerd->grpp.ener[egGB][i];
- }
- dvdl_short_range = dvdl_nb[efptVDW] + dvdl_nb[efptCOUL];
- PRINT_SEPDVDL("VdW and Coulomb SR particle-p.",
- V_short_range,
- dvdl_short_range);
- }
debug_gmx();
if (flags & GMX_FORCE_BONDED)
{
wallcycle_sub_start(wcycle, ewcsBONDED);
- calc_bonds(fplog, cr->ms,
- idef, x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd,
- DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL, atype, born,
- flags,
- fr->bSepDVDL && do_per_step(step, ir->nstlog), step);
+ calc_bonds(cr->ms,
+ idef, (const rvec *) x, hist, f, fr, &pbc, graph, enerd, nrnb, lambda, md, fcd,
+ DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL,
+ flags);
/* Check if we have to determine energy differences
* at foreign lambda's.
{
lam_i[j] = (i == 0 ? lambda[j] : fepvals->all_lambda[j][i-1]);
}
- calc_bonds_lambda(fplog, idef, x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md,
+ calc_bonds_lambda(idef, (const rvec *) x, fr, &pbc, graph, &(enerd->foreign_grpp), enerd->foreign_term, nrnb, lam_i, md,
fcd, DOMAINDECOMP(cr) ? cr->dd->gatindex : NULL);
sum_epot(&(enerd->foreign_grpp), enerd->foreign_term);
enerd->enerpart_lambda[i] += enerd->foreign_term[F_EPOT];
fr->vir_el_recip);
}
- PRINT_SEPDVDL("Ewald excl./charge/dip. corr.", Vcorr_q, dvdl_long_range_correction_q);
- PRINT_SEPDVDL("Ewald excl. corr. LJ", Vcorr_lj, dvdl_long_range_correction_lj);
enerd->dvdl_lin[efptCOUL] += dvdl_long_range_correction_q;
enerd->dvdl_lin[efptVDW] += dvdl_long_range_correction_lj;
md->chargeA + md->homenr - fr->n_tpi,
&Vlr_q);
}
- PRINT_SEPDVDL("PME mesh", Vlr_q + Vlr_lj, dvdl_long_range_q+dvdl_long_range_lj);
}
}
box_size, cr, md->homenr,
fr->vir_el_recip, fr->ewaldcoeff_q,
lambda[efptCOUL], &dvdl_long_range_q, fr->ewald_table);
- PRINT_SEPDVDL("Ewald long-range", Vlr_q, dvdl_long_range_q);
}
/* Note that with separate PME nodes we get the real energies later */
fr->fshift, &pbc, lambda[efptCOUL], &dvdl_rf_excl);
enerd->dvdl_lin[efptCOUL] += dvdl_rf_excl;
- PRINT_SEPDVDL("RF exclusion correction",
- enerd->term[F_RF_EXCL], dvdl_rf_excl);
}
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff