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Parameters::oh_tst_options_t Struct Reference

#include <Parameters.h>

Public Attributes

std::string reactant_filename {"pos.con"}
std::string product_filename {"product.con"}
double time_step {1.0}
long equil_steps {200}
long sample_steps {800}
long max_planes {200}
double plane_mass {50.0}
double alpha_rot {50.0}
double plane_time_step {0.1}
double ds_max {0.1}
double dtheta_max {0.05}
double force_tol {0.005}
double s_init {0.05}
long reactant_md_steps {20000}
double max_delta_a {10.0}
std::string thermostat {"andersen"}
std::string gle_a_file {""}
std::string symmetry_products {""}
bool pmf_scan {false}
long scan_planes {40}

Detailed Description

Definition at line 713 of file Parameters.h.

Member Data Documentation

◆ alpha_rot

double eonc::Parameters::oh_tst_options_t::alpha_rot {50.0}

Definition at line 721 of file Parameters.h.

721{50.0}; // rotational inertia of the normal

◆ ds_max

double eonc::Parameters::oh_tst_options_t::ds_max {0.1}

Definition at line 723 of file Parameters.h.

723{0.1}; // A, clamp on per-iteration plane moves

◆ dtheta_max

double eonc::Parameters::oh_tst_options_t::dtheta_max {0.05}

Definition at line 724 of file Parameters.h.

724{0.05}; // rad, clamp on per-iteration rotations

◆ equil_steps

long eonc::Parameters::oh_tst_options_t::equil_steps {200}

Definition at line 717 of file Parameters.h.

717{200}; // per-plane equilibration steps

◆ force_tol

double eonc::Parameters::oh_tst_options_t::force_tol {0.005}

Definition at line 725 of file Parameters.h.

725{0.005}; // eV/A convergence on plane force

◆ gle_a_file

std::string eonc::Parameters::oh_tst_options_t::gle_a_file {""}

Definition at line 735 of file Parameters.h.

735{""};

◆ max_delta_a

double eonc::Parameters::oh_tst_options_t::max_delta_a {10.0}

Definition at line 728 of file Parameters.h.

728{10.0}; // eV, divergence guard on the work

◆ max_planes

long eonc::Parameters::oh_tst_options_t::max_planes {200}

Definition at line 719 of file Parameters.h.

719{200}; // plane-progression iterations

◆ plane_mass

double eonc::Parameters::oh_tst_options_t::plane_mass {50.0}

Definition at line 720 of file Parameters.h.

720{50.0}; // m_s, inertia of the s coordinate

◆ plane_time_step

double eonc::Parameters::oh_tst_options_t::plane_time_step {0.1}

Definition at line 722 of file Parameters.h.

722{0.1}; // Verlet step for (s, n) updates

◆ pmf_scan

bool eonc::Parameters::oh_tst_options_t::pmf_scan {false}

Definition at line 746 of file Parameters.h.

746{false};

◆ product_filename

std::string eonc::Parameters::oh_tst_options_t::product_filename {"product.con"}

Definition at line 715 of file Parameters.h.

715{"product.con"};

◆ reactant_filename

std::string eonc::Parameters::oh_tst_options_t::reactant_filename {"pos.con"}

Definition at line 714 of file Parameters.h.

714{"pos.con"};

◆ reactant_md_steps

long eonc::Parameters::oh_tst_options_t::reactant_md_steps {20000}

Definition at line 727 of file Parameters.h.

727{20000}; // unconstrained reactant trajectory

◆ s_init

double eonc::Parameters::oh_tst_options_t::s_init {0.05}

Definition at line 726 of file Parameters.h.

726{0.05}; // starting fraction along the guideline

◆ sample_steps

long eonc::Parameters::oh_tst_options_t::sample_steps {800}

Definition at line 718 of file Parameters.h.

718{800}; // per-plane averaging steps

◆ scan_planes

long eonc::Parameters::oh_tst_options_t::scan_planes {40}

Definition at line 747 of file Parameters.h.

747{40}; // uniform planes across the guideline

◆ symmetry_products

std::string eonc::Parameters::oh_tst_options_t::symmetry_products {""}

Definition at line 740 of file Parameters.h.

740{""};

◆ thermostat

std::string eonc::Parameters::oh_tst_options_t::thermostat {"andersen"}

Definition at line 734 of file Parameters.h.

734{"andersen"};

◆ time_step

double eonc::Parameters::oh_tst_options_t::time_step {1.0}

Definition at line 716 of file Parameters.h.

716{1.0}; // fs, constrained sampling dynamics
The documentation for this struct was generated from the following file: