eonc::Parameters::main_options_t Struct Reference

#include <Parameters.h>

Public Attributes
JobType	job {JobType::Process_Search}
long	randomSeed {-1}
double	temperature {300.0}
bool	quiet {false}
bool	writeLog {true}
bool	checkpoint {false}
std::string	iniFilename {"config.ini"}
std::string	conFilename {"pos.con"}
double	finiteDifference {0.01}
long	maxForceCalls {0}
bool	removeNetForce {true}
bool	parallel {true}
bool	writeConForces {false}
	Opt-in "Forces of Component" sections in written .con frames (enables force+energy co-load on restart); classic readers such as ASE's eon parser reject frames that carry them.

Detailed Description

Definition at line 46 of file Parameters.h.

Member Data Documentation

checkpoint

bool eonc::Parameters::main_options_t::checkpoint {false}

Definition at line 52 of file Parameters.h.

{false};

conFilename

std::string eonc::Parameters::main_options_t::conFilename {"pos.con"}

Definition at line 54 of file Parameters.h.

{"pos.con"};

finiteDifference

double eonc::Parameters::main_options_t::finiteDifference {0.01}

Definition at line 55 of file Parameters.h.

{0.01};

iniFilename

std::string eonc::Parameters::main_options_t::iniFilename {"config.ini"}

Definition at line 53 of file Parameters.h.

{"config.ini"};

job

JobType eonc::Parameters::main_options_t::job {JobType::Process_Search}

Definition at line 47 of file Parameters.h.

{JobType::Process_Search};

maxForceCalls

long eonc::Parameters::main_options_t::maxForceCalls {0}

Definition at line 56 of file Parameters.h.

{0};

parallel

bool eonc::Parameters::main_options_t::parallel {true}

Definition at line 58 of file Parameters.h.

{true}; // parallel force evaluation via std::jthread

quiet

bool eonc::Parameters::main_options_t::quiet {false}

Definition at line 50 of file Parameters.h.

{false};

randomSeed

long eonc::Parameters::main_options_t::randomSeed {-1}

Definition at line 48 of file Parameters.h.

{-1};

removeNetForce

bool eonc::Parameters::main_options_t::removeNetForce {true}

Definition at line 57 of file Parameters.h.

{true};

temperature

double eonc::Parameters::main_options_t::temperature {300.0}

Definition at line 49 of file Parameters.h.

{300.0};

writeConForces

bool eonc::Parameters::main_options_t::writeConForces {false}

Opt-in "Forces of Component" sections in written .con frames (enables force+energy co-load on restart); classic readers such as ASE's eon parser reject frames that carry them.

Definition at line 62 of file Parameters.h.

{false};

writeLog

bool eonc::Parameters::main_options_t::writeLog {true}

Definition at line 51 of file Parameters.h.

{true};

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

• /home/runner/work/eOn/eOn/include/eon/Parameters.h