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RDKit
Open-source cheminformatics and machine learning.
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The bond-stretch term for MMFF. More...
#include <BondStretch.h>
Public Member Functions | |
BondStretchContrib () | |
BondStretchContrib (ForceField *owner, const unsigned int idx1, const unsigned int idx2, const MMFFBond *mmffBondParams) | |
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 BondStretchContrib * | 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 bond-stretch term for MMFF.
Definition at line 22 of file MMFF/BondStretch.h.
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inline |
Definition at line 24 of file MMFF/BondStretch.h.
References getEnergy(), and getGrad().
Referenced by copy().
ForceFields::MMFF::BondStretchContrib::BondStretchContrib | ( | ForceField * | owner, |
const unsigned int | idx1, | ||
const unsigned int | idx2, | ||
const MMFFBond * | mmffBondParams | ||
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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 |
bondType | MMFF94 type of the bond (as an unsigned int) |
end1Params | pointer to the parameters for end1 |
end2Params | pointer to the parameters for end2 |
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inlinevirtual |
return a copy
Implements ForceFields::ForceFieldContrib.
Definition at line 43 of file MMFF/BondStretch.h.
References BondStretchContrib(), ForceFields::MMFF::Utils::calcBondForceConstant(), ForceFields::MMFF::Utils::calcBondRestLength(), and ForceFields::MMFF::Utils::calcBondStretchEnergy().
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virtual |
returns our contribution to the energy of a position
Implements ForceFields::ForceFieldContrib.
Referenced by BondStretchContrib().
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virtual |
calculates our contribution to the gradients of a position
Implements ForceFields::ForceFieldContrib.
Referenced by BondStretchContrib().