#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/mdrunoptions.h"
+#include "gromacs/mdtypes/observablesreducer.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/timing/wallcycle.h"
* unsuited for aggregate initialization. When the types
* improve, the call signature of this method can be reduced.
*/
- void run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres, int64_t count, gmx_bool bFirst);
+ void run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres, int64_t count, gmx_bool bFirst, int64_t step);
//! Handles logging (deprecated).
FILE* fplog;
//! Handles logging.
t_nrnb* nrnb;
//! Manages wall cycle accounting.
gmx_wallcycle* wcycle;
- //! Coordinates global reduction.
+ //! Legacy coordinator of global reduction.
gmx_global_stat_t gstat;
+ //! Coordinates reduction for observables
+ gmx::ObservablesReducer* observablesReducer;
//! Handles virtual sites.
VirtualSitesHandler* vsite;
//! Handles constraints.
std::vector<RVec> pairSearchCoordinates;
};
-void EnergyEvaluator::run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres, int64_t count, gmx_bool bFirst)
+void EnergyEvaluator::run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres, int64_t count, gmx_bool bFirst, int64_t step)
{
real t;
gmx_bool bNS;
nullptr,
std::vector<real>(1, terminate),
FALSE,
- CGLO_ENERGY | CGLO_PRESSURE | CGLO_CONSTRAINT);
+ CGLO_ENERGY | CGLO_PRESSURE | CGLO_CONSTRAINT,
+ step,
+ observablesReducer);
wallcycle_stop(wcycle, WallCycleCounter::MoveE);
}
em_state_t* s_b = &s2;
em_state_t* s_c = &s3;
+ ObservablesReducer observablesReducer = observablesReducerBuilder->build();
+
/* Init em and store the local state in s_min */
init_em(fplog,
mdlog,
sp_header(fplog, CG, inputrec->em_tol, number_steps);
}
- EnergyEvaluator energyEvaluator{ fplog, mdlog, cr, ms, top_global,
- &top, inputrec, imdSession, pull_work, nrnb,
- wcycle, gstat, vsite, constr, mdAtoms,
- fr, runScheduleWork, enerd, -1, {} };
+ EnergyEvaluator energyEvaluator{ fplog,
+ mdlog,
+ cr,
+ ms,
+ top_global,
+ &top,
+ inputrec,
+ imdSession,
+ pull_work,
+ nrnb,
+ wcycle,
+ gstat,
+ &observablesReducer,
+ vsite,
+ constr,
+ mdAtoms,
+ fr,
+ runScheduleWork,
+ enerd,
+ -1,
+ {} };
/* Call the force routine and some auxiliary (neighboursearching etc.) */
/* do_force always puts the charge groups in the box and shifts again
* We do not unshift, so molecules are always whole in congrad.c
*/
- energyEvaluator.run(s_min, mu_tot, vir, pres, -1, TRUE);
+ energyEvaluator.run(s_min, mu_tot, vir, pres, -1, TRUE, step);
if (MASTER(cr))
{
neval++;
/* Calculate energy for the trial step */
- energyEvaluator.run(s_c, mu_tot, vir, pres, -1, FALSE);
+ energyEvaluator.run(s_c, mu_tot, vir, pres, -1, FALSE, step);
/* Calc derivative along line */
const rvec* pc = s_c->s.cg_p.rvec_array();
neval++;
/* Calculate energy for the trial step */
- energyEvaluator.run(s_b, mu_tot, vir, pres, -1, FALSE);
+ energyEvaluator.run(s_b, mu_tot, vir, pres, -1, FALSE, step);
/* p does not change within a step, but since the domain decomposition
* might change, we have to use cg_p of s_b here.
int step = 0;
int neval = 0;
+ ObservablesReducer observablesReducer = observablesReducerBuilder->build();
+
/* Init em */
init_em(fplog,
mdlog,
* We do not unshift, so molecules are always whole
*/
neval++;
- EnergyEvaluator energyEvaluator{ fplog, mdlog, cr, ms, top_global, &top,
- inputrec, imdSession, pull_work, nrnb, wcycle, gstat,
- vsite, constr, mdAtoms, fr, runScheduleWork, enerd };
+ EnergyEvaluator energyEvaluator{ fplog,
+ mdlog,
+ cr,
+ ms,
+ top_global,
+ &top,
+ inputrec,
+ imdSession,
+ pull_work,
+ nrnb,
+ wcycle,
+ gstat,
+ &observablesReducer,
+ vsite,
+ constr,
+ mdAtoms,
+ fr,
+ runScheduleWork,
+ enerd };
rvec mu_tot;
tensor vir;
tensor pres;
- energyEvaluator.run(&ems, mu_tot, vir, pres, -1, TRUE);
+ energyEvaluator.run(&ems, mu_tot, vir, pres, -1, TRUE, step);
if (MASTER(cr))
{
neval++;
// Calculate energy for the trial step in position C
- energyEvaluator.run(sc, mu_tot, vir, pres, step, FALSE);
+ energyEvaluator.run(sc, mu_tot, vir, pres, step, FALSE, step);
// Calc line gradient in position C
real* fc = static_cast<real*>(sc->f.view().force()[0]);
neval++;
// Calculate energy for the trial step in point B
- energyEvaluator.run(sb, mu_tot, vir, pres, step, FALSE);
+ energyEvaluator.run(sb, mu_tot, vir, pres, step, FALSE, step);
fnorm = sb->fnorm;
// Calculate gradient in point B
em_state_t* s_min = &s0;
em_state_t* s_try = &s1;
+ ObservablesReducer observablesReducer = observablesReducerBuilder->build();
+
/* Init em and store the local state in s_try */
init_em(fplog,
mdlog,
{
sp_header(fplog, SD, inputrec->em_tol, nsteps);
}
- EnergyEvaluator energyEvaluator{ fplog, mdlog, cr, ms, top_global, &top,
- inputrec, imdSession, pull_work, nrnb, wcycle, gstat,
- vsite, constr, mdAtoms, fr, runScheduleWork, enerd };
+ EnergyEvaluator energyEvaluator{ fplog,
+ mdlog,
+ cr,
+ ms,
+ top_global,
+ &top,
+ inputrec,
+ imdSession,
+ pull_work,
+ nrnb,
+ wcycle,
+ gstat,
+ &observablesReducer,
+ vsite,
+ constr,
+ mdAtoms,
+ fr,
+ runScheduleWork,
+ enerd };
/**** HERE STARTS THE LOOP ****
* count is the counter for the number of steps
if (validStep)
{
- energyEvaluator.run(s_try, mu_tot, vir, pres, count, count == 0);
+ energyEvaluator.run(s_try, mu_tot, vir, pres, count, count == 0, count);
}
else
{
em_state_t state_work{};
+ ObservablesReducer observablesReducer = observablesReducerBuilder->build();
+
/* Init em and store the local state in state_minimum */
init_em(fplog,
mdlog,
/* Make evaluate_energy do a single node force calculation */
cr->nnodes = 1;
- EnergyEvaluator energyEvaluator{ fplog, mdlog, cr, ms, top_global, &top,
- inputrec, imdSession, pull_work, nrnb, wcycle, gstat,
- vsite, constr, mdAtoms, fr, runScheduleWork, enerd };
- energyEvaluator.run(&state_work, mu_tot, vir, pres, -1, TRUE);
+ EnergyEvaluator energyEvaluator{ fplog,
+ mdlog,
+ cr,
+ ms,
+ top_global,
+ &top,
+ inputrec,
+ imdSession,
+ pull_work,
+ nrnb,
+ wcycle,
+ gstat,
+ &observablesReducer,
+ vsite,
+ constr,
+ mdAtoms,
+ fr,
+ runScheduleWork,
+ enerd };
+ energyEvaluator.run(&state_work, mu_tot, vir, pres, -1, TRUE, 0);
cr->nnodes = nnodes;
/* if forces are not small, warn user */
}
else
{
- energyEvaluator.run(&state_work, mu_tot, vir, pres, aid * 2 + dx, FALSE);
+ energyEvaluator.run(&state_work, mu_tot, vir, pres, aid * 2 + dx, FALSE, step);
}
cr->nnodes = nnodes;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff