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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.

52{false};

◆ conFilename

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

Definition at line 54 of file Parameters.h.

54{"pos.con"};

◆ finiteDifference

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

Definition at line 55 of file Parameters.h.

55{0.01};

◆ iniFilename

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

Definition at line 53 of file Parameters.h.

53{"config.ini"};

◆ job

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

Definition at line 47 of file Parameters.h.

47{JobType::Process_Search};

◆ maxForceCalls

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

Definition at line 56 of file Parameters.h.

56{0};

◆ parallel

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

Definition at line 58 of file Parameters.h.

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

◆ quiet

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

Definition at line 50 of file Parameters.h.

50{false};

◆ randomSeed

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

Definition at line 48 of file Parameters.h.

48{-1};

◆ removeNetForce

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

Definition at line 57 of file Parameters.h.

57{true};

◆ temperature

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

Definition at line 49 of file Parameters.h.

49{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.

62{false};

◆ writeLog

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

Definition at line 51 of file Parameters.h.

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