PLMD::cltools::SimpleMD Member List

This is the complete list of members for PLMD::cltools::SimpleMD, including all inherited members.

check_list(const int natoms, const std::vector< Vector > &positions, const std::vector< Vector > &positions0, const double listcutoff, const double forcecutoff, bool &recompute)	PLMD::cltools::SimpleMD	inlineprivate
CLTool(const CLToolOptions &co)	PLMD::CLTool	explicit
commandline enum value	PLMD::CLTool
compute_engkin(const int natoms, const std::vector< double > &masses, const std::vector< Vector > &velocities, double &engkin)	PLMD::cltools::SimpleMD	inlineprivate
compute_forces(const int natoms, double epsilon, double sigma, const std::vector< Vector > &positions, const double cell[3], double forcecutoff, const std::vector< std::vector< int > > &list, std::vector< Vector > &forces, double &engconf)	PLMD::cltools::SimpleMD	inlineprivate
compute_list(const int natoms, const std::vector< Vector > &positions, const double cell[3], const double listcutoff, std::vector< std::vector< int > > &list)	PLMD::cltools::SimpleMD	inlineprivate
description() const override	PLMD::cltools::SimpleMD	inlineprivatevirtual
error(const std::string &msg)	PLMD::CLTool	protected
getInputData()	PLMD::CLTool	inline
ifile enum value	PLMD::CLTool
inputData	PLMD::CLTool	private
inputdata	PLMD::CLTool
keywords	PLMD::CLTool	private
main(FILE *in, FILE *out, PLMD::Communicator &pc) override	PLMD::cltools::SimpleMD	inlineprivatevirtual
name	PLMD::CLTool	private
parse(const std::string &key, T &t)	PLMD::CLTool	protected
parseFlag(const std::string &key, bool &t)	PLMD::CLTool	protected
parseVector(const std::string &key, std::vector< T > &t)	PLMD::CLTool	protected
pbc(const double cell[3], const Vector &vin, Vector &vout)	PLMD::cltools::SimpleMD	inlineprivate
randomize_velocities(const int natoms, const int ndim, const double temperature, const std::vector< double > &masses, std::vector< Vector > &velocities, Random &random)	PLMD::cltools::SimpleMD	inlineprivate
read_input(double &temperature, double &tstep, double &friction, double &forcecutoff, double &listcutoff, int &nstep, int &nconfig, int &nstat, bool &wrapatoms, std::string &inputfile, std::string &outputfile, std::string &trajfile, std::string &statfile, int &ndim, int &idum, double &epsilon, double &sigma)	PLMD::cltools::SimpleMD	inlineprivate
read_natoms(const std::string &inputfile, int &natoms)	PLMD::cltools::SimpleMD	inlineprivate
read_positions(const std::string &inputfile, int natoms, std::vector< Vector > &positions, double cell[3])	PLMD::cltools::SimpleMD	inlineprivate
readCommandLineArgs(int argc, char **argv, FILE *out)	PLMD::CLTool	private
readInput(int argc, char **argv, FILE *in, FILE *out)	PLMD::CLTool
readInputFile(int argc, char **argv, FILE *in, FILE *out)	PLMD::CLTool	private
registerKeywords(Keywords &keys)	PLMD::cltools::SimpleMD	inlinestatic
setInputData(const std::map< std::string, std::string > &inputData)	PLMD::CLTool	inline
setRemainingToDefault(FILE *out)	PLMD::CLTool	private
SimpleMD(const CLToolOptions &co)	PLMD::cltools::SimpleMD	inlineexplicit
thermostat(const int natoms, const int ndim, const std::vector< double > &masses, const double dt, const double friction, const double temperature, std::vector< Vector > &velocities, double &engint, Random &random)	PLMD::cltools::SimpleMD	inlineprivate
unset enum value	PLMD::CLTool
write_final_positions(const std::string &outputfile, int natoms, const std::vector< Vector > &positions, const double cell[3], const bool wrapatoms)	PLMD::cltools::SimpleMD	inlineprivate
write_positions(const std::string &trajfile, int natoms, const std::vector< Vector > &positions, const double cell[3], const bool wrapatoms)	PLMD::cltools::SimpleMD	inlineprivate
write_positions_first	PLMD::cltools::SimpleMD	private
write_statistics(const std::string &statfile, const int istep, const double tstep, const int natoms, const int ndim, const double engkin, const double engconf, const double engint)	PLMD::cltools::SimpleMD	inlineprivate
write_statistics_first	PLMD::cltools::SimpleMD	private
write_statistics_fp	PLMD::cltools::SimpleMD	private
write_statistics_fp_deleter	PLMD::cltools::SimpleMD	private
write_statistics_last_time_reopened	PLMD::cltools::SimpleMD	private
~CLTool()	PLMD::CLTool	inlinevirtual