Description

Class for performing test particle insertions into trajectory frames.

Public Member Functions
	TestParticleInsertion (const t_inputrec &inputRec, const gmx_mtop_t &topGlobal, const gmx_localtop_t &top, const t_mdatoms &mdatoms, const MDModulesNotifiers &mdModulesNotifiers, t_forcerec forceRec, gmx_enerdata_t enerd, const Range< int > &testAtomsRange, ArrayRef< const RVec > xMoleculeToInsert, real beta, real rfExclusionEnergy, real referenceVolume, int numTasks, int taskIndex)

void	checkEnergyGroups (ArrayRef< const AtomInfoWithinMoleculeBlock > atomInfoForEachMoleculeBlock, FILE *fpLog) const
	Checks whether all inserted atoms belong to the same energy groups, prints a note when not.

FILE *	openOutputFile (const char fileName, const gmx_output_env_t oenv) const
	Opens the TPI output file, writes the legends, returns the file pointer.

double	insertIntoFrame (double t, int64_t step, int64_t rerunFrameStep, ArrayRef< const RVec > rerunX, t_state stateGlobal, MdrunScheduleWorkload runScheduleWork, gmx_wallcycle wallCycleCounters, t_nrnb nrnb)
	Performs insertions into a trajecory frame, returns the sum of e^(-beta * energy)

ArrayRef< double >	sum_UgembU ()
	Returns the sum over the insertions of separate energy terms time e^-beta*U.

std::vector< double > &	bins ()
	Returns the histogram of insertion energies.

real	inverseBinWidth () const
	The inverse bin width in 1/kT of the histogram.

int	stepBlockSize () const
	Returns the number of insertions per block.

real	referenceVolumeShift () const
	Returns the energy shift in kT with respect to the reference volume.

The documentation for this class was generated from the following file:

Public Member Functions