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MMFF/AngleBend.h File Reference

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Classes

class  ForceFields::MMFF::AngleBendContrib
 The angle-bend term for MMFF. More...
 

Namespaces

 ForceFields
 
 ForceFields::MMFF
 
 ForceFields::MMFF::Utils
 

Functions

double ForceFields::MMFF::Utils::calcAngleRestValue (const MMFFAngle *mmffAngleParams)
 returns the MMFF rest value for an angle More...
 
double ForceFields::MMFF::Utils::calcAngleForceConstant (const MMFFAngle *mmffAngleParams)
 returns the MMFF force constant for an angle More...
 
double ForceFields::MMFF::Utils::calcCosTheta (RDGeom::Point3D p1, RDGeom::Point3D p2, RDGeom::Point3D p3, double dist1, double dist2)
 calculates and returns the cosine of the angle between points p1, p2, p3 More...
 
double ForceFields::MMFF::Utils::calcAngleBendEnergy (const double theta0, const double ka, bool isLinear, const double cosTheta)
 calculates and returns the angle bending MMFF energy More...
 
void ForceFields::MMFF::Utils::calcAngleBendGrad (RDGeom::Point3D *r, double *dist, double **g, double &dE_dTheta, double &cosTheta, double &sinTheta)