structure, which contains CubicSpline object with related parameters More...

#include <csg_fmatch.h>

Collaboration diagram for CGForceMatching::SplineInfo:

[legend]

Public Member Functions
	SplineInfo (votca::Index index, bool bonded_interaction, votca::Index matr_pos_col, votca::tools::Property *options)
	constructor

Public Attributes
votca::Index	num_splinefun
	number of spline functions

votca::Index	num_gridpoints
	number of spline grid points

votca::Index	num_outgrid
	number of grid points for output

votca::Index	splineIndex
	interaction index

bool	bonded
	true for bonded interactions, false for non-bonded

bool	periodic
	true if tabulated forces are periodic (e.g. for dihedral interactions)

bool	threebody
	true if non-bonded interaction is threebody interaction

double	a
	additional variables for treating cutoff of

double	sigma

double	gamma

votca::tools::CubicSpline	Spline
	CubicSpline object.

votca::Index	matr_pos
	position in the A_ matrix (first coloumn which is occupied with this particular spline)

double	dx_out
	dx for output. Calculated in the code

pair< votca::Index, votca::Index >	beadTypes
	only for non-bonded interactions (seems like it is not used?)

Eigen::VectorXd	block_res_f
	Result of 1 block calculation for f.

Eigen::VectorXd	block_res_f2
	Result of 1 block calculation for f''.

Eigen::VectorXd	result
	Final result: average over all blocks.

Eigen::VectorXd	error
	accuracy of the final result

Eigen::VectorXd	resSum
	sum of all block_res (used to calculate error)

Eigen::VectorXd	resSum2
	sum of all squares of block_res (used to calculate error)

Eigen::VectorXd	resultDer
	Final result of derivatives: average over all blocks.

Eigen::VectorXd	errorDer
	accuracy of the final result

Eigen::VectorXd	resSumDer
	sum of all block_res

Eigen::VectorXd	resSumDer2
	sum of all squares of block_res (used to calculate error)

string	splineName
	Spline Name.

string	type1
	for non-bonded interactions: types of beads involved (type3 only used if threebody interaction)

string	type2

string	type3

votca::tools::Property *	options_
	pointer to Property object to handle input options

Detailed Description

structure, which contains CubicSpline object with related parameters

Definition at line 69 of file csg_fmatch.h.

Constructor & Destructor Documentation

◆ SplineInfo()

CGForceMatching::SplineInfo::SplineInfo	(	votca::Index	index,
		bool	bonded_interaction,
		votca::Index	matr_pos_col,
		votca::tools::Property *	options )

constructor

Definition at line 173 of file csg_fmatch.cc.

Member Data Documentation

◆ a

double CGForceMatching::SplineInfo::a

additional variables for treating cutoff of

Definition at line 89 of file csg_fmatch.h.

◆ beadTypes

pair<votca::Index, votca::Index> CGForceMatching::SplineInfo::beadTypes

only for non-bonded interactions (seems like it is not used?)

Definition at line 100 of file csg_fmatch.h.

◆ block_res_f

Eigen::VectorXd CGForceMatching::SplineInfo::block_res_f

Result of 1 block calculation for f.

Definition at line 103 of file csg_fmatch.h.

◆ block_res_f2

Eigen::VectorXd CGForceMatching::SplineInfo::block_res_f2

Result of 1 block calculation for f''.

Definition at line 105 of file csg_fmatch.h.

◆ bonded

bool CGForceMatching::SplineInfo::bonded

true for bonded interactions, false for non-bonded

Definition at line 82 of file csg_fmatch.h.

◆ dx_out

double CGForceMatching::SplineInfo::dx_out

dx for output. Calculated in the code

Definition at line 98 of file csg_fmatch.h.

◆ error

Eigen::VectorXd CGForceMatching::SplineInfo::error

accuracy of the final result

Definition at line 109 of file csg_fmatch.h.

◆ errorDer

Eigen::VectorXd CGForceMatching::SplineInfo::errorDer

accuracy of the final result

Definition at line 120 of file csg_fmatch.h.

◆ gamma

double CGForceMatching::SplineInfo::gamma

Definition at line 91 of file csg_fmatch.h.

◆ matr_pos

votca::Index CGForceMatching::SplineInfo::matr_pos

position in the A_ matrix (first coloumn which is occupied with this particular spline)

Definition at line 96 of file csg_fmatch.h.

◆ num_gridpoints

votca::Index CGForceMatching::SplineInfo::num_gridpoints

number of spline grid points

Definition at line 76 of file csg_fmatch.h.

◆ num_outgrid

votca::Index CGForceMatching::SplineInfo::num_outgrid

number of grid points for output

Definition at line 78 of file csg_fmatch.h.

◆ num_splinefun

votca::Index CGForceMatching::SplineInfo::num_splinefun

number of spline functions

Definition at line 74 of file csg_fmatch.h.

◆ options_

votca::tools::Property* CGForceMatching::SplineInfo::options_

pointer to Property object to handle input options

Definition at line 133 of file csg_fmatch.h.

◆ periodic

bool CGForceMatching::SplineInfo::periodic

true if tabulated forces are periodic (e.g. for dihedral interactions)

Definition at line 85 of file csg_fmatch.h.

◆ resSum

Eigen::VectorXd CGForceMatching::SplineInfo::resSum

sum of all block_res (used to calculate error)

Definition at line 111 of file csg_fmatch.h.

◆ resSum2

Eigen::VectorXd CGForceMatching::SplineInfo::resSum2

sum of all squares of block_res (used to calculate error)

Definition at line 113 of file csg_fmatch.h.

◆ resSumDer

Eigen::VectorXd CGForceMatching::SplineInfo::resSumDer

sum of all block_res

Definition at line 122 of file csg_fmatch.h.

◆ resSumDer2

Eigen::VectorXd CGForceMatching::SplineInfo::resSumDer2

sum of all squares of block_res (used to calculate error)

Definition at line 124 of file csg_fmatch.h.

◆ result

Eigen::VectorXd CGForceMatching::SplineInfo::result

Final result: average over all blocks.

Definition at line 107 of file csg_fmatch.h.

◆ resultDer

Eigen::VectorXd CGForceMatching::SplineInfo::resultDer

Final result of derivatives: average over all blocks.

Definition at line 118 of file csg_fmatch.h.

◆ sigma

double CGForceMatching::SplineInfo::sigma

Definition at line 90 of file csg_fmatch.h.

◆ Spline

votca::tools::CubicSpline CGForceMatching::SplineInfo::Spline

CubicSpline object.

Definition at line 93 of file csg_fmatch.h.

◆ splineIndex

votca::Index CGForceMatching::SplineInfo::splineIndex

interaction index

Definition at line 80 of file csg_fmatch.h.

◆ splineName

string CGForceMatching::SplineInfo::splineName

Spline Name.

Definition at line 127 of file csg_fmatch.h.

◆ threebody

bool CGForceMatching::SplineInfo::threebody

true if non-bonded interaction is threebody interaction

Definition at line 87 of file csg_fmatch.h.

◆ type1

string CGForceMatching::SplineInfo::type1

for non-bonded interactions: types of beads involved (type3 only used if threebody interaction)

Definition at line 130 of file csg_fmatch.h.

◆ type2

string CGForceMatching::SplineInfo::type2

Definition at line 130 of file csg_fmatch.h.

◆ type3

string CGForceMatching::SplineInfo::type3

Definition at line 130 of file csg_fmatch.h.

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

csg/src/tools/csg_fmatch.h
csg/src/tools/csg_fmatch.cc

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ SplineInfo()

Member Data Documentation

◆ a

◆ beadTypes

◆ block_res_f

◆ block_res_f2

◆ bonded

◆ dx_out

◆ error

◆ errorDer

◆ gamma

◆ matr_pos

◆ num_gridpoints

◆ num_outgrid

◆ num_splinefun

◆ options_

◆ periodic

◆ resSum

◆ resSum2

◆ resSumDer

◆ resSumDer2

◆ result

◆ resultDer

◆ sigma

◆ Spline

◆ splineIndex

◆ splineName

◆ threebody

◆ type1

◆ type2

◆ type3