mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
a45d4d9857
* add angles and distances * add Inversions * add torsiona angle contribs * use new contribs in test * use new inversion and torsion contribs in dg * use new distance contribs in dg * use new angle constraints in dg * use new constraints in FF tests * update docstrings * remove unused import * include new contribs * cleanup includes * make changes requested by @greglandrum * use std::move instead of release
76 lines
2.0 KiB
C++
76 lines
2.0 KiB
C++
//
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// Copyright (C) 2013 Paolo Tosco
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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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class BondStretchInstance {
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public:
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unsigned int idx;
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unsigned int iAtomType;
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unsigned int jAtomType;
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unsigned int ffType;
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double kb;
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};
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class AngleBendInstance {
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public:
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unsigned int idx;
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unsigned int iAtomType;
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unsigned int jAtomType;
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unsigned int kAtomType;
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unsigned int ffType;
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double ka;
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};
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class StretchBendInstance {
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public:
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unsigned int idx;
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unsigned int iAtomType;
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unsigned int jAtomType;
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unsigned int kAtomType;
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unsigned int ffType;
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double kba;
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};
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class OopBendInstance {
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public:
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unsigned int idx;
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unsigned int iAtomType;
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unsigned int jAtomType;
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unsigned int kAtomType;
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unsigned int lAtomType;
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double koop;
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};
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class TorsionInstance {
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public:
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unsigned int idx;
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unsigned int iAtomType;
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unsigned int jAtomType;
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unsigned int kAtomType;
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unsigned int lAtomType;
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unsigned int ffType;
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double V1;
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double V2;
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double V3;
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};
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bool fexist(std::string filename);
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bool fgrep(std::fstream &fStream, std::string key);
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bool fgrep(std::fstream &fStream, std::string key, std::string &line);
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void skipLines(std::istream &stream, unsigned int nLines);
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bool sortAngleBendInstanceVec(AngleBendInstance *a, AngleBendInstance *b);
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bool sortBondStretchInstanceVec(BondStretchInstance *a, BondStretchInstance *b);
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bool sortOopBendInstanceVec(OopBendInstance *a, OopBendInstance *b);
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bool sortStretchBendInstanceVec(StretchBendInstance *a, StretchBendInstance *b);
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bool sortTorsionInstanceVec(TorsionInstance *a, TorsionInstance *b);
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void fixAngleBendInstance(AngleBendInstance *angleBendInstance);
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void fixBondStretchInstance(BondStretchInstance *bondStretchInstance);
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void fixOopBendInstance(OopBendInstance *oopBendInstance);
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void fixTorsionInstance(TorsionInstance *torsionInstance);
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