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RDKit
Open-source cheminformatics and machine learning.
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the electrostatic term for MMFF More...
#include <Nonbonded.h>
Public Member Functions | |
EleContrib () | |
EleContrib (ForceField *owner, unsigned int idx1, unsigned int idx2, double chargeTerm, boost::uint8_t dielModel, bool is1_4) | |
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 EleContrib * | copy () const |
return a copy More... | |
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ForceFieldContrib () | |
virtual | ~ForceFieldContrib () |
Additional Inherited Members | |
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ForceField * | dp_forceField |
our owning ForceField More... | |
the electrostatic term for MMFF
Definition at line 48 of file MMFF/Nonbonded.h.
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inline |
Definition at line 50 of file MMFF/Nonbonded.h.
References ForceFields::MMFF::VdWContrib::getEnergy(), and ForceFields::MMFF::VdWContrib::getGrad().
ForceFields::MMFF::EleContrib::EleContrib | ( | ForceField * | owner, |
unsigned int | idx1, | ||
unsigned int | idx2, | ||
double | chargeTerm, | ||
boost::uint8_t | dielModel, | ||
bool | is1_4 | ||
) |
Constructor.
owner | pointer to the owning ForceField |
idx1 | index of end1 in the ForceField's positions |
idx2 | index of end2 in the ForceField's positions |
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 64 of file MMFF/Nonbonded.h.
References ForceFields::MMFF::Utils::calcEleEnergy(), ForceFields::MMFF::Utils::calcUnscaledVdWMinimum(), ForceFields::MMFF::Utils::calcUnscaledVdWWellDepth(), ForceFields::MMFF::Utils::calcVdWEnergy(), and ForceFields::MMFF::Utils::scaleVdWParams().
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virtual |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
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virtual |
calculates our contribution to the gradients of a position
Implements ForceFields::ForceFieldContrib.