nnpotoptions.cpp File Reference

#include "gmxpre.h"
#include "nnpotoptions.h"
#include "gromacs/domdec/localatomset.h"
#include "gromacs/domdec/localatomsetmanager.h"
#include "gromacs/fileio/warninp.h"
#include "gromacs/mdtypes/enerdata.h"
#include "gromacs/mdtypes/forceoutput.h"
#include "gromacs/mdtypes/imdpoptionprovider_helpers.h"
#include "gromacs/options/basicoptions.h"
#include "gromacs/options/optionsection.h"
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/selection/indexutil.h"
#include "gromacs/topology/mtop_util.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/logger.h"
#include "gromacs/utility/mpicomm.h"
#include "gromacs/utility/stringutil.h"
#include "nnpot.h"
#include "nnpottopologypreprocessor.h"

Include dependency graph for nnpotoptions.cpp:

Description

Implements the options for NNPot MDModule class.

Author

Lukas Müllender lukas.nosp@m..mue.nosp@m.llend.nosp@m.er@g.nosp@m.mail..nosp@m.com

Functions
std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::moduleName ()
	Helper function to make a std::string containing the module name.

Variables
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_activeTag_ = "active"
	Following Tags denotes names of parameters from .mdp file. More...
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_modelFileNameTag_ = "modelfile"
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_inputGroupTag_ = "input-group"
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_mmGroupTag_ = "mm-group"
	complement to input_group, needed to write to tpr
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_modelInput1Tag_ = "model-input1"
	User defined input to NN model. More...
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_modelInput2Tag_ = "model-input2"
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_modelInput3Tag_ = "model-input3"
const std::string	gmx::anonymous_namespace{nnpotoptions.cpp}::c_modelInput4Tag_ = "model-input4"