tpi.cpp File Reference

#include "gmxpre.h"
#include <cfenv>
#include <cmath>
#include <cstdlib>
#include <cstring>
#include <ctime>
#include <algorithm>
#include <array>
#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/units.h"
#include "gromacs/math/vec.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/commrec.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/md_enums.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/mdrunoptions.h"
#include "gromacs/mdtypes/multipletimestepping.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/nbnxm/nbnxm.h"
#include "gromacs/pbcutil/pbc.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/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/trajectory/trajectoryframe.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/gmxassert.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
#include "legacysimulator.h"

Include dependency graph for tpi.cpp:

Description

This file defines the integrator for test particle insertion.

Author

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

Functions
static void	global_max (t_commrec *cr, int *n)
	Global max algorithm.
static void	realloc_bins (double **bin, int *nbin, int nbin_new)
	Reallocate arrays.
static real	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.