Collective Variables Module - Developer Documentation
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Public Member Functions | Protected Attributes | List of all members
ArithmeticPathCV::ArithmeticPathBase< scalar_type > Class Template Reference
Collaboration diagram for ArithmeticPathCV::ArithmeticPathBase< scalar_type >:
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Public Member Functions

void initialize (size_t p_num_elements, size_t p_total_frames, scalar_type p_lambda, const vector< scalar_type > &p_weights)
 
void reComputeLambda (const vector< scalar_type > &rmsd_between_refs)
 
template<typename element_type >
void computeValue (const vector< vector< element_type > > &frame_element_distances, scalar_type *s=nullptr, scalar_type *z=nullptr)
 
template<typename element_type >
void computeDerivatives (const vector< vector< element_type > > &frame_element_distances, vector< vector< element_type > > *dsdx=nullptr, vector< vector< element_type > > *dzdx=nullptr)
 

Protected Attributes

scalar_type lambda
 
vector< scalar_type > squared_weights
 
size_t num_elements
 
size_t total_frames
 
vector< scalar_type > exponents
 
scalar_type max_exponent
 
scalar_type saved_exponent_sum
 
scalar_type normalization_factor
 
scalar_type saved_s
 

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