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IMP Reference Guide  develop.5de2a9ba5d,2024/02/25
The Integrative Modeling Platform
IMP::npctransport::SitesPairScoreParameters Struct Reference

#include <IMP/npctransport/SitesPairScoreParameters.h>

Detailed Description

range and k parameters for npctransport::SitesPairScore, including some useful cached values

Definition at line 23 of file SitesPairScoreParameters.h.

Public Member Functions

 SitesPairScoreParameters (double range, double k_coefficient, double sigma1_max_deg=0.0, double sigma2_max_deg=0.0)
 
void set_force_coefficient (double k)
 
void set_range (double r)
 
void set_sigma1_max (double sigma1_max_deg)
 
void set_sigma2_max (double sigma2_max_deg)
 
void show (std::ostream &out=std::cout) const
 
void update_is_orientational ()
 

Public Attributes

double cosSigma1_max
 
double cosSigma2_max
 
bool is_orientational
 
double k
 
double kr
 
double kr2
 
double r
 
double r2
 

Constructor & Destructor Documentation

IMP::npctransport::SitesPairScoreParameters::SitesPairScoreParameters ( double  range,
double  k_coefficient,
double  sigma1_max_deg = 0.0,
double  sigma2_max_deg = 0.0 
)

initiates structure based on passed range and k params

Parameters
rangerange of attraction in A
k_coefficientk in units of kCal/mol/A or kCal/mol/A^2 (for isotropic and anisotropic, respectively - isotropic when either sigma_max is 0.0)
sigma1_maxmaximal angle for site 1 (0.0 if isotropic interaction)
sigma2_maxmaximal angle for site 2 (0.0 if isotropic interaction)

Definition at line 42 of file SitesPairScoreParameters.h.


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