IMP Reference Guide
develop.714915d50b,2024/12/07
The Integrative Modeling Platform
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#include <IMP/npctransport/SitesPairScoreParameters.h>
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 |
IMP::npctransport::SitesPairScoreParameters::SitesPairScoreParameters | ( | double | range, |
double | k_coefficient, | ||
double | sigma1_max_deg = 0.0 , |
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double | sigma2_max_deg = 0.0 |
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) |
initiates structure based on passed range and k params
range | range of attraction in A |
k_coefficient | k 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_max | maximal angle for site 1 (0.0 if isotropic interaction) |
sigma2_max | maximal angle for site 2 (0.0 if isotropic interaction) |
Definition at line 42 of file SitesPairScoreParameters.h.