eonc::oh_tst_options_t Struct Reference

#include <ParametersOptions.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 878 of file ParametersOptions.h.

Member Data Documentation

alpha_rot

double eonc::oh_tst_options_t::alpha_rot {50.0}

Definition at line 886 of file ParametersOptions.h.

{50.0};        // rotational inertia of the normal

ds_max

double eonc::oh_tst_options_t::ds_max {0.1}

Definition at line 888 of file ParametersOptions.h.

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

dtheta_max

double eonc::oh_tst_options_t::dtheta_max {0.05}

Definition at line 889 of file ParametersOptions.h.

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

equil_steps

long eonc::oh_tst_options_t::equil_steps {200}

Definition at line 882 of file ParametersOptions.h.

{200};         // per-plane equilibration steps

force_tol

double eonc::oh_tst_options_t::force_tol {0.005}

Definition at line 890 of file ParametersOptions.h.

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

gle_a_file

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

Definition at line 900 of file ParametersOptions.h.

{""};

max_delta_a

double eonc::oh_tst_options_t::max_delta_a {10.0}

Definition at line 893 of file ParametersOptions.h.

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

max_planes

long eonc::oh_tst_options_t::max_planes {200}

Definition at line 884 of file ParametersOptions.h.

{200};          // plane-progression iterations

plane_mass

double eonc::oh_tst_options_t::plane_mass {50.0}

Definition at line 885 of file ParametersOptions.h.

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

plane_time_step

double eonc::oh_tst_options_t::plane_time_step {0.1}

Definition at line 887 of file ParametersOptions.h.

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

pmf_scan

bool eonc::oh_tst_options_t::pmf_scan {false}

Definition at line 911 of file ParametersOptions.h.

{false};

product_filename

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

Definition at line 880 of file ParametersOptions.h.

{"product.con"};

reactant_filename

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

Definition at line 879 of file ParametersOptions.h.

{"pos.con"};

reactant_md_steps

long eonc::oh_tst_options_t::reactant_md_steps {20000}

Definition at line 892 of file ParametersOptions.h.

{20000}; // unconstrained reactant trajectory

s_init

double eonc::oh_tst_options_t::s_init {0.05}

Definition at line 891 of file ParametersOptions.h.

{0.05};           // starting fraction along the guideline

sample_steps

long eonc::oh_tst_options_t::sample_steps {800}

Definition at line 883 of file ParametersOptions.h.

{800};        // per-plane averaging steps

scan_planes

long eonc::oh_tst_options_t::scan_planes {40}

Definition at line 912 of file ParametersOptions.h.

{40}; // uniform planes across the guideline

symmetry_products

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

Definition at line 905 of file ParametersOptions.h.

{""};

thermostat

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

Definition at line 899 of file ParametersOptions.h.

{"andersen"};

time_step

double eonc::oh_tst_options_t::time_step {1.0}

Definition at line 881 of file ParametersOptions.h.

{1.0};         // fs, constrained sampling dynamics

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

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