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RDKit
Open-source cheminformatics and machine learning.
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13 #ifndef __RD_UFFTORSIONCONSTRAINT_H__
14 #define __RD_UFFTORSIONCONSTRAINT_H__
26 : d_at1Idx(-1), d_at2Idx(-1), d_at3Idx(-1), d_at4Idx(-1){};
40 unsigned int idx2,
unsigned int idx3,
41 unsigned int idx4,
double minDihedralDeg,
42 double maxDihedralDeg,
double forceConst);
44 unsigned int idx2,
unsigned int idx3,
45 unsigned int idx4,
bool relative,
46 double minDihedralDeg,
double maxDihedralDeg,
52 void getGrad(
double *pos,
double *grad)
const;
58 void setParameters(
ForceField *owner,
unsigned int idx1,
59 unsigned int idx2,
unsigned int idx3,
unsigned int idx4,
60 double minDihedralDeg,
double maxDihedralDeg,
double forceConst);
61 double computeDihedralTerm(
double dihedral)
const;
62 int d_at1Idx, d_at2Idx, d_at3Idx,
64 double d_minDihedralDeg,
66 double d_forceConstant;
A dihedral angle range constraint modelled after a TorsionContrib.
void getGrad(double *pos, double *grad) const
calculates our contribution to the gradients of a position
TorsionConstraintContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, bool relative, double minDihedralDeg, double maxDihedralDeg, double forceConst)
A class to store forcefields and handle minimization.
~TorsionConstraintContrib()
TorsionConstraintContrib(ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, double minDihedralDeg, double maxDihedralDeg, double forceConst)
Constructor.
abstract base class for contributions to ForceFields
#define RDKIT_FORCEFIELD_EXPORT
double getEnergy(double *pos) const
returns our contribution to the energy of a position
TorsionConstraintContrib()
virtual TorsionConstraintContrib * copy() const
return a copy