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eonc::main_options_t Struct Reference

#include <ParametersOptions.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 30 of file ParametersOptions.h.

Member Data Documentation

◆ checkpoint

bool eonc::main_options_t::checkpoint {false}

Definition at line 36 of file ParametersOptions.h.

36{false};

◆ conFilename

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

Definition at line 38 of file ParametersOptions.h.

38{"pos.con"};

◆ finiteDifference

double eonc::main_options_t::finiteDifference {0.01}

Definition at line 39 of file ParametersOptions.h.

39{0.01};

◆ iniFilename

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

Definition at line 37 of file ParametersOptions.h.

37{"config.ini"};

◆ job

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

Definition at line 31 of file ParametersOptions.h.

31{JobType::Process_Search};

◆ maxForceCalls

long eonc::main_options_t::maxForceCalls {0}

Definition at line 40 of file ParametersOptions.h.

40{0};

◆ parallel

bool eonc::main_options_t::parallel {true}

Definition at line 42 of file ParametersOptions.h.

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

◆ quiet

bool eonc::main_options_t::quiet {false}

Definition at line 34 of file ParametersOptions.h.

34{false};

◆ randomSeed

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

Definition at line 32 of file ParametersOptions.h.

32{-1};

◆ removeNetForce

bool eonc::main_options_t::removeNetForce {true}

Definition at line 41 of file ParametersOptions.h.

41{true};

◆ temperature

double eonc::main_options_t::temperature {300.0}

Definition at line 33 of file ParametersOptions.h.

33{300.0};

◆ writeConForces

bool eonc::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 46 of file ParametersOptions.h.

46{false};

◆ writeLog

bool eonc::main_options_t::writeLog {true}

Definition at line 35 of file ParametersOptions.h.

35{true};
The documentation for this struct was generated from the following file: