#include <PIQTST.h>

Public Attributes
double	s {0.0}
double	meanForce {0.0}
	dF/ds = -<n .
double	meanForceError {0.0}
double	freeEnergy {0.0}
	F(s) - F(s_0) by the trapezoid rule over the planes, eV, and its standard error from the mean-force errors.
double	freeEnergyError {0.0}
VectorXd	centroid
	Production average of the centroid, Cartesian.
std::vector< double >	spread
	Root-mean-square bead displacement from the centroid per Cartesian coordinate, Angstrom, averaged over the production run.
long	batches {0}

Detailed Description

Definition at line 68 of file PIQTST.h.

Member Data Documentation

◆ batches

long eonc::piqtst::Plane::batches {0}

Definition at line 83 of file PIQTST.h.

83{0};

◆ centroid

VectorXd eonc::piqtst::Plane::centroid

Production average of the centroid, Cartesian.

Definition at line 79 of file PIQTST.h.

◆ freeEnergy

double eonc::piqtst::Plane::freeEnergy {0.0}

F(s) - F(s_0) by the trapezoid rule over the planes, eV, and its standard error from the mean-force errors.

Definition at line 76 of file PIQTST.h.

76{0.0};

◆ freeEnergyError

double eonc::piqtst::Plane::freeEnergyError {0.0}

Definition at line 77 of file PIQTST.h.

77{0.0};

◆ meanForce

double eonc::piqtst::Plane::meanForce {0.0}

dF/ds = -<n .

M^(-1/2) f_centroid>, eV / (amu^0.5 Angstrom), and its block standard error.

Definition at line 72 of file PIQTST.h.

72{0.0};

◆ meanForceError

double eonc::piqtst::Plane::meanForceError {0.0}

Definition at line 73 of file PIQTST.h.

73{0.0};

◆ s

double eonc::piqtst::Plane::s {0.0}

Definition at line 69 of file PIQTST.h.

69{0.0};

◆ spread

std::vector<double> eonc::piqtst::Plane::spread

Root-mean-square bead displacement from the centroid per Cartesian coordinate, Angstrom, averaged over the production run.

Definition at line 82 of file PIQTST.h.

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

/home/runner/work/eOn/eOn/include/eon/PIQTST.h

Public Attributes