![]() |
RDKit
Open-source cheminformatics and machine learning.
|
the out-of-plane term for MMFF More...
#include <OopBend.h>
Public Member Functions | |
OopBendContrib () | |
OopBendContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, const MMFFOop *mmffOopParams) | |
Constructor. More... | |
double | getEnergy (double *pos) const |
returns our contribution to the energy of a position More... | |
void | getGrad (double *pos, double *grad) const |
calculates our contribution to the gradients of a position More... | |
virtual OopBendContrib * | copy () const |
return a copy More... | |
![]() | |
ForceFieldContrib () | |
ForceFieldContrib (ForceFields::ForceField *owner) | |
virtual | ~ForceFieldContrib () |
Additional Inherited Members | |
![]() | |
ForceField * | dp_forceField |
our owning ForceField More... | |
|
inline |
ForceFields::MMFF::OopBendContrib::OopBendContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
unsigned int | idx3, | ||
unsigned int | idx4, | ||
const MMFFOop * | mmffOopParams | ||
) |
Constructor.
The Wilson angle is between the vector formed by atom2-atom4 and the angle formed by atom1-atom2-atom3
\param owner pointer to the owning ForceField \param idx1 index of atom1 in the ForceField's positions \param idx2 index of atom2 in the ForceField's positions \param idx3 index of atom3 in the ForceField's positions \param idx4 index of atom4 in the ForceField's positions
|
inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 43 of file OopBend.h.
References ForceFields::MMFF::Utils::calcOopBendEnergy(), ForceFields::MMFF::Utils::calcOopBendForceConstant(), ForceFields::MMFF::Utils::calcOopChi(), and RDKIT_FORCEFIELD_EXPORT.
|
virtual |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
|
virtual |
calculates our contribution to the gradients of a position
Implements ForceFields::ForceFieldContrib.