UFF/AtomTyper.h

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//
//  Copyright (C) 2004-2006 Rational Discovery LLC
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef _RD_UFFATOMTYPER_H__
#define _RD_UFFATOMTYPER_H__
 
#include <vector>
#include <string>
#include <ForceField/UFF/Params.h>
 
namespace ForceFields {
namespace UFF {
class AtomicParams;
}
}  // namespace ForceFields
namespace RDKit {
class ROMol;
class Atom;
 
namespace UFF {
typedef std::vector<const ForceFields::UFF::AtomicParams *> AtomicParamVect;
 
RDKIT_FORCEFIELDHELPERS_EXPORT std::pair<AtomicParamVect, bool> getAtomTypes(
    const ROMol &mol, const std::string &paramData = "");
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFBondStretchParams(
    const ROMol &mol, unsigned int idx1, unsigned int idx2,
    ForceFields::UFF::UFFBond &uffBondStretchParams);
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFAngleBendParams(
    const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3,
    ForceFields::UFF::UFFAngle &uffAngleBendParams);
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFTorsionParams(
    const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3,
    unsigned int idx4, ForceFields::UFF::UFFTor &uffTorsionParams);
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFInversionParams(
    const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3,
    unsigned int idx4, ForceFields::UFF::UFFInv &uffInversionParams);
RDKIT_FORCEFIELDHELPERS_EXPORT bool getUFFVdWParams(
    const ROMol &mol, unsigned int idx1, unsigned int idx2,
    ForceFields::UFF::UFFVdW &uffVdWParams);
 
namespace Tools {
// these functions are primarily exposed so they can be tested.
RDKIT_FORCEFIELDHELPERS_EXPORT void addAtomChargeFlags(
    const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch = true);
RDKIT_FORCEFIELDHELPERS_EXPORT std::string getAtomLabel(const Atom *atom);
}  // namespace Tools
}  // namespace UFF
}  // namespace RDKit
 
#endif