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83 lines
2.5 KiB
C++
83 lines
2.5 KiB
C++
//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef __RD_BONDSTRETCH_H__
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#define __RD_BONDSTRETCH_H__
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#include <ForceField/Contrib.h>
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namespace ForceFields {
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namespace UFF {
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class AtomicParams;
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//! The bond-stretch term for the Universal Force Field
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class RDKIT_FORCEFIELD_EXPORT BondStretchContrib : public ForceFieldContrib {
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public:
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BondStretchContrib() : d_end1Idx(-1), d_end2Idx(-1){};
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//! Constructor
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/*!
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\param owner pointer to the owning ForceField
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\param idx1 index of end1 in the ForceField's positions
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\param idx2 index of end2 in the ForceField's positions
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\param bondOrder order of the bond (as a double)
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\param end1Params pointer to the parameters for end1
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\param end2Params pointer to the parameters for end2
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*/
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BondStretchContrib(ForceField *owner, unsigned int idx1, unsigned int idx2,
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double bondOrder, const AtomicParams *end1Params,
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const AtomicParams *end2Params);
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double getEnergy(double *pos) const;
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void getGrad(double *pos, double *grad) const;
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virtual BondStretchContrib *copy() const {
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return new BondStretchContrib(*this);
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};
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private:
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int d_end1Idx, d_end2Idx; //!< indices of end points
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double d_restLen; //!< rest length of the bond
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double d_forceConstant; //!< force constant of the bond
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};
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namespace Utils {
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//! calculates and returns the UFF rest length for a bond
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/*!
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\param bondOrder the order of the bond (as a double)
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\param end1Params pointer to the parameters for end1
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\param end2Params pointer to the parameters for end2
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\return the rest length
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*/
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RDKIT_FORCEFIELD_EXPORT double calcBondRestLength(
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double bondOrder, const AtomicParams *end1Params,
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const AtomicParams *end2Params);
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//! calculates and returns the UFF force constant for a bond
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/*!
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\param restLength the rest length of the bond
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\param end1Params pointer to the parameters for end1
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\param end2Params pointer to the parameters for end2
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\return the force constant
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*/
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RDKIT_FORCEFIELD_EXPORT double calcBondForceConstant(
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double restLength, const AtomicParams *end1Params,
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const AtomicParams *end2Params);
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} // namespace Utils
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} // namespace UFF
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} // namespace ForceFields
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#endif
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