tpi.cpp File Reference

#include "gmxpre.h"
#include <cfenv>
#include <cinttypes>
#include <cmath>
#include <cstdio>
#include <cstdlib>
#include <cstring>
#include <ctime>
#include <algorithm>
#include <array>
#include <filesystem>
#include <memory>
#include <string>
#include <vector>
#include "gromacs/commandline/filenm.h"
#include "gromacs/domdec/dlbtiming.h"
#include "gromacs/domdec/domdec.h"
#include "gromacs/ewald/pme.h"
#include "gromacs/fileio/confio.h"
#include "gromacs/fileio/trxio.h"
#include "gromacs/fileio/xvgr.h"
#include "gromacs/gmxlib/conformation_utilities.h"
#include "gromacs/gmxlib/network.h"
#include "gromacs/gmxlib/nrnb.h"
#include "gromacs/listed_forces/listed_forces.h"
#include "gromacs/math/arrayrefwithpadding.h"
#include "gromacs/math/functions.h"
#include "gromacs/math/units.h"
#include "gromacs/math/vec.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/mdlib/constr.h"
#include "gromacs/mdlib/dispersioncorrection.h"
#include "gromacs/mdlib/energyoutput.h"
#include "gromacs/mdlib/force.h"
#include "gromacs/mdlib/force_flags.h"
#include "gromacs/mdlib/gmx_omp_nthreads.h"
#include "gromacs/mdlib/mdatoms.h"
#include "gromacs/mdlib/tgroup.h"
#include "gromacs/mdlib/update.h"
#include "gromacs/mdlib/vsite.h"
#include "gromacs/mdrunutility/printtime.h"
#include "gromacs/mdtypes/atominfo.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forcebuffers.h"
#include "gromacs/mdtypes/forcerec.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/interaction_const.h"
#include "gromacs/mdtypes/locality.h"
#include "gromacs/mdtypes/md_enums.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/mdrunoptions.h"
#include "gromacs/mdtypes/multipletimestepping.h"
#include "gromacs/mdtypes/simulation_workload.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/random/seed.h"
#include "gromacs/random/threefry.h"
#include "gromacs/random/uniformrealdistribution.h"
#include "gromacs/taskassignment/include/gromacs/taskassignment/decidesimulationworkload.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/timing/walltime_accounting.h"
#include "gromacs/topology/atoms.h"
#include "gromacs/topology/forcefieldparameters.h"
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/topology/topology_enums.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/arrayref.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/range.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
#include "legacysimulator.h"

Description

This file defines the integrator for test particle insertion.

Author

Berk Hess hess@.nosp@m.kth..nosp@m.se

Classes
class	gmx::TestParticleInsertion
	Class for performing test particle insertions into trajectory frames. More...

Functions
static void	gmx::global_max (t_commrec *cr, int *n)
	Global max algorithm.
static real	gmx::reactionFieldExclusionCorrection (gmx::ArrayRef< const gmx::RVec > x, const t_mdatoms &mdatoms, const interaction_const_t &ic, const int beginAtom)
	Computes and returns the RF exclusion energy for the last molecule starting at beginAtom.
bool	gmx::anonymous_namespace{tpi.cpp}::haveElectrostatics (const t_mdatoms &mdatoms, const Range< int > &testAtomsRange)
	Returns whether there are electrostatic contributions to the insertion energy.

Variables
static constexpr real	gmx::sc_bU_bin_limit = 50
	The limit in kT for the histogram of insertion energies.
static constexpr real	gmx::sc_bU_logV_bin_limit = sc_bU_bin_limit + 10
	The limit in kT for the histogram of insertion energies including the log(volume) term.