#include "gromacs/gmxlib/network.h"
#include "gromacs/math/utilities.h"
#include "gromacs/math/vec.h"
-#include "gromacs/mdlib/constr.h"
#include "gromacs/mdlib/md_support.h"
#include "gromacs/mdlib/rbin.h"
#include "gromacs/mdlib/tgroup.h"
return to;
}
-void global_stat(const gmx_global_stat* gs,
- const t_commrec* cr,
- gmx_enerdata_t* enerd,
- tensor fvir,
- tensor svir,
- const t_inputrec* inputrec,
- gmx_ekindata_t* ekind,
- const gmx::Constraints* constr,
- t_vcm* vcm,
- int nsig,
- real* sig,
- int* totalNumberOfBondedInteractions,
- bool bSumEkinhOld,
- int flags)
+void global_stat(const gmx_global_stat& gs,
+ const t_commrec* cr,
+ gmx_enerdata_t* enerd,
+ tensor fvir,
+ tensor svir,
+ const t_inputrec& inputrec,
+ gmx_ekindata_t* ekind,
+ gmx::ArrayRef<real> constraintsRmsdData,
+ t_vcm* vcm,
+ gmx::ArrayRef<real> sig,
+ bool bSumEkinhOld,
+ int flags)
/* instead of current system, gmx_booleans for summing virial, kinetic energy, and other terms */
{
- t_bin* rb;
- int * itc0, *itc1;
- int ie = 0, ifv = 0, isv = 0, irmsd = 0;
+ int ie = 0, ifv = 0, isv = 0, irmsd = 0;
int idedl = 0, idedlo = 0, idvdll = 0, idvdlnl = 0, iepl = 0, icm = 0, imass = 0, ica = 0, inb = 0;
- int isig = -1;
- int icj = -1, ici = -1, icx = -1;
- int inn[egNR];
- real copyenerd[F_NRE];
- int nener, j;
- double nb;
- gmx_bool bVV, bTemp, bEner, bPres, bConstrVir, bEkinAveVel, bReadEkin;
- bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
+ int isig = -1;
+ int icj = -1, ici = -1, icx = -1;
- bVV = EI_VV(inputrec->eI);
- bTemp = ((flags & CGLO_TEMPERATURE) != 0);
- bEner = ((flags & CGLO_ENERGY) != 0);
- bPres = ((flags & CGLO_PRESSURE) != 0);
- bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
- bEkinAveVel = (inputrec->eI == eiVV || (inputrec->eI == eiVVAK && bPres));
- bReadEkin = ((flags & CGLO_READEKIN) != 0);
+ bool checkNumberOfBondedInteractions = (flags & CGLO_CHECK_NUMBER_OF_BONDED_INTERACTIONS) != 0;
+ bool bVV = EI_VV(inputrec.eI);
+ bool bTemp = ((flags & CGLO_TEMPERATURE) != 0);
+ bool bEner = ((flags & CGLO_ENERGY) != 0);
+ bool bPres = ((flags & CGLO_PRESSURE) != 0);
+ bool bConstrVir = ((flags & CGLO_CONSTRAINT) != 0);
+ bool bEkinAveVel = (inputrec.eI == IntegrationAlgorithm::VV
+ || (inputrec.eI == IntegrationAlgorithm::VVAK && bPres));
+ bool bReadEkin = ((flags & CGLO_READEKIN) != 0);
- rb = gs->rb;
- itc0 = gs->itc0;
- itc1 = gs->itc1;
+ t_bin* rb = gs.rb;
+ int* itc0 = gs.itc0;
+ int* itc1 = gs.itc1;
reset_bin(rb);
communicated and summed when they need to be, to avoid repeating
the sums and overcounting. */
- nener = filter_enerdterm(enerd->term, TRUE, copyenerd, bTemp, bPres, bEner);
+ std::array<real, F_NRE> copyenerd;
+ int nener = filter_enerdterm(enerd->term.data(), TRUE, copyenerd.data(), bTemp, bPres, bEner);
/* First, the data that needs to be communicated with velocity verlet every time
This is just the constraint virial.*/
{
if (ekind)
{
- for (j = 0; (j < inputrec->opts.ngtc); j++)
+ for (int j = 0; (j < inputrec.opts.ngtc); j++)
{
if (bSumEkinhOld)
{
ifv = add_binr(rb, DIM * DIM, fvir[0]);
}
- gmx::ArrayRef<real> rmsdData;
+ gmx::EnumerationArray<NonBondedEnergyTerms, int> inn;
if (bEner)
{
- ie = add_binr(rb, nener, copyenerd);
- if (constr)
+ ie = add_binr(rb, nener, copyenerd.data());
+ if (!constraintsRmsdData.empty())
{
- rmsdData = constr->rmsdData();
- if (!rmsdData.empty())
- {
- irmsd = add_binr(rb, 2, rmsdData.data());
- }
+ irmsd = add_binr(rb, 2, constraintsRmsdData.data());
}
-
- for (j = 0; (j < egNR); j++)
+ for (auto key : gmx::keysOf(inn))
{
- inn[j] = add_binr(rb, enerd->grpp.nener, enerd->grpp.ener[j].data());
+ inn[key] = add_binr(rb, enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[key].data());
}
- if (inputrec->efep != efepNO)
+ if (inputrec.efep != FreeEnergyPerturbationType::No)
{
- idvdll = add_bind(rb, efptNR, enerd->dvdl_lin);
- idvdlnl = add_bind(rb, efptNR, enerd->dvdl_nonlin);
+ idvdll = add_bind(rb, enerd->dvdl_lin);
+ idvdlnl = add_bind(rb, enerd->dvdl_nonlin);
if (enerd->foreignLambdaTerms.numLambdas() > 0)
{
- iepl = add_bind(rb, enerd->foreignLambdaTerms.energies().size(),
+ iepl = add_bind(rb,
+ enerd->foreignLambdaTerms.energies().size(),
enerd->foreignLambdaTerms.energies().data());
}
}
{
icm = add_binr(rb, DIM * vcm->nr, vcm->group_p[0]);
imass = add_binr(rb, vcm->nr, vcm->group_mass.data());
- if (vcm->mode == ecmANGULAR)
+ if (vcm->mode == ComRemovalAlgorithm::Angular)
{
icj = add_binr(rb, DIM * vcm->nr, vcm->group_j[0]);
icx = add_binr(rb, DIM * vcm->nr, vcm->group_x[0]);
}
}
+ double nb;
if (checkNumberOfBondedInteractions)
{
- nb = cr->dd->nbonded_local;
+ GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
+ "No need to check number of bonded interactions when not using domain "
+ "decomposition");
+ nb = numBondedInteractions(*cr->dd);
inb = add_bind(rb, 1, &nb);
}
- if (nsig > 0)
+ if (!sig.empty())
{
- isig = add_binr(rb, nsig, sig);
+ isig = add_binr(rb, sig);
}
- /* Global sum it all */
- if (debug)
- {
- fprintf(debug, "Summing %d energies\n", rb->maxreal);
- }
sum_bin(rb, cr);
/* Extract all the data locally */
{
if (ekind)
{
- for (j = 0; (j < inputrec->opts.ngtc); j++)
+ for (int j = 0; (j < inputrec.opts.ngtc); j++)
{
if (bSumEkinhOld)
{
if (bEner)
{
- extract_binr(rb, ie, nener, copyenerd);
- if (!rmsdData.empty())
+ extract_binr(rb, ie, nener, copyenerd.data());
+ if (!constraintsRmsdData.empty())
{
- extract_binr(rb, irmsd, rmsdData);
+ extract_binr(rb, irmsd, constraintsRmsdData);
}
-
- for (j = 0; (j < egNR); j++)
+ for (auto key : gmx::keysOf(inn))
{
- extract_binr(rb, inn[j], enerd->grpp.nener, enerd->grpp.ener[j].data());
+ extract_binr(rb, inn[key], enerd->grpp.nener, enerd->grpp.energyGroupPairTerms[key].data());
}
- if (inputrec->efep != efepNO)
+ if (inputrec.efep != FreeEnergyPerturbationType::No)
{
- extract_bind(rb, idvdll, efptNR, enerd->dvdl_lin);
- extract_bind(rb, idvdlnl, efptNR, enerd->dvdl_nonlin);
+ extract_bind(rb, idvdll, enerd->dvdl_lin);
+ extract_bind(rb, idvdlnl, enerd->dvdl_nonlin);
if (enerd->foreignLambdaTerms.numLambdas() > 0)
{
- extract_bind(rb, iepl, enerd->foreignLambdaTerms.energies().size(),
+ extract_bind(rb,
+ iepl,
+ enerd->foreignLambdaTerms.energies().size(),
enerd->foreignLambdaTerms.energies().data());
}
}
- filter_enerdterm(copyenerd, FALSE, enerd->term, bTemp, bPres, bEner);
+ filter_enerdterm(copyenerd.data(), FALSE, enerd->term.data(), bTemp, bPres, bEner);
}
if (vcm)
{
extract_binr(rb, icm, DIM * vcm->nr, vcm->group_p[0]);
extract_binr(rb, imass, vcm->nr, vcm->group_mass.data());
- if (vcm->mode == ecmANGULAR)
+ if (vcm->mode == ComRemovalAlgorithm::Angular)
{
extract_binr(rb, icj, DIM * vcm->nr, vcm->group_j[0]);
extract_binr(rb, icx, DIM * vcm->nr, vcm->group_x[0]);
if (checkNumberOfBondedInteractions)
{
extract_bind(rb, inb, 1, &nb);
- *totalNumberOfBondedInteractions = gmx::roundToInt(nb);
+ GMX_RELEASE_ASSERT(DOMAINDECOMP(cr),
+ "No need to check number of bonded interactions when not using domain "
+ "decomposition");
+ setNumberOfBondedInteractionsOverAllDomains(*cr->dd, gmx::roundToInt(nb));
}
- if (nsig > 0)
+ if (!sig.empty())
{
- extract_binr(rb, isig, nsig, sig);
+ extract_binr(rb, isig, sig);
}
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff