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ArithmeticPathCV::ArithmeticPathBase Class Template Reference

#include <colvar_arithmeticpath.h>

List of all members.

Public Methods

ArithmeticPathBase ()

virtual ~ArithmeticPathBase ()

virtual void initialize (size_t p_num_elements, size_t p_total_frames, double p_lambda, const vector< element_type > &p_element, const vector< double > &p_weights)

virtual void updateDistanceToReferenceFrames ()=0

virtual void computeValue ()

virtual void computeDerivatives ()

virtual void compute ()

virtual void reComputeLambda (const vector< scalar_type > &rmsd_between_refs)

Protected Attributes

scalar_type lambda

vector< scalar_type > weights

size_t num_elements

size_t total_frames

vector< vector< element_type > > frame_element_distances

scalar_type s

scalar_type z

vector< element_type > dsdx

vector< element_type > dzdx

template<typename element_type, typename scalar_type, path_sz path_type>
class ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >

Constructor & Destructor Documentation

template<typename element_type, typename scalar_type, path_sz path_type>

ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::ArithmeticPathBase ( ) [inline]

Definition at line 20 of file colvar_arithmeticpath.h.

template<typename element_type, typename scalar_type, path_sz path_type>

virtual ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::~ArithmeticPathBase ( ) [inline, virtual]

Definition at line 21 of file colvar_arithmeticpath.h.

Member Function Documentation

template<typename element_type, typename scalar_type, path_sz path_type>

void ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::compute ( ) [virtual]

Definition at line 97 of file colvar_arithmeticpath.h.

References computeDerivatives, and computeValue.

template<typename element_type, typename scalar_type, path_sz path_type>

void ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::computeDerivatives ( ) [virtual]

Definition at line 103 of file colvar_arithmeticpath.h.

References dsdx, dzdx, frame_element_distances, lambda, num_elements, and weights.

Referenced by compute.

template<typename element_type, typename scalar_type, path_sz path_type>

void ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::computeValue ( ) [virtual]

Definition at line 71 of file colvar_arithmeticpath.h.

References colvarmodule::exp, frame_element_distances, lambda, colvarmodule::logn, num_elements, s, updateDistanceToReferenceFrames, weights, and z.

Referenced by compute.

template<typename element_type, typename scalar_type, path_sz path_type>

void ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::initialize ( size_t p_num_elements,

size_t p_total_frames,

double p_lambda,

const vector< element_type > & p_element,

const vector< double > & p_weights

) [virtual]

Definition at line 48 of file colvar_arithmeticpath.h.

References dsdx, dzdx, frame_element_distances, lambda, num_elements, s, total_frames, weights, and z.

template<typename element_type, typename scalar_type, path_sz path_type>

void ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::reComputeLambda ( const vector< scalar_type > & rmsd_between_refs ) [virtual]

Definition at line 129 of file colvar_arithmeticpath.h.

References lambda, colvarmodule::log, and total_frames.

template<typename element_type, typename scalar_type, path_sz path_type>

virtual void ArithmeticPathCV::ArithmeticPathBase< element_type, scalar_type, path_type >::updateDistanceToReferenceFrames ( ) [pure virtual]

Referenced by computeValue.