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/********************************************************************** |
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* Copyright (C) 2002-2003 by Gezelter's Group
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*This program is free software; you can redistribute it and/or modify
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*it under the terms of the GNU General Public License as published by
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*the Free Software Foundation version 2 of the License.
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*
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*This program is distributed in the hope that it will be useful,
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*but WITHOUT ANY WARRANTY; without even the implied warranty of
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*MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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*GNU General Public License for more details.
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*
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************************************************************************ |
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*Author: Teng Lin Email: tlin@nd.edu |
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*Date: 08/13/2002 Version: 1.0 |
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* |
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************************************************************************ |
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*Description: |
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* |
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***********************************************************************/ |
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#ifndef EXTRADATA_H |
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#define EXTRADATA_H |
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#include <iostream> |
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#include <vector> |
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#include <map> |
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#include "fasatom.h" |
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#include "fasbond.h" |
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#include "fasresidue.h" |
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#include "fasmolecule.h" |
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using namespace std; |
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// the advantage of using namespace over enum type is that you can |
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// add the new type as you want but make sure do not have conflict value |
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namespace TExtraDataType |
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{ |
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const int UNKNOWN = 0; |
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const int COMMENT = 1; |
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const int ENERGY = 2; |
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const int FORCE = 3; |
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const int DISTANCE = 4; |
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const int ANGLE = 5; |
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const int DIHE = 6; |
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const int IMPR = 7; |
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const int IC = 8; |
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}; |
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class TExtraData |
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{ |
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protected: |
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string _ident; |
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int _type; |
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public: |
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TExtraData(); |
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TExtraData(const TExtraData &extraData); |
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TExtraData& operator =(const TExtraData &extraData); |
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virtual ~TExtraData() {} |
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string GetIdent() { return _ident;} |
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int GetType() { return _type;} |
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void SetIdent(string ident) { _ident = ident;} |
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void SetType(int type) { _type = type;} |
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}; |
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class TExtraDataList |
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{ |
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protected: |
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vector<TExtraData *> _extraDataList; |
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public: |
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void AddExtraData(TExtraData *extraData); |
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void RemoveExtraData(TExtraData *extraData); |
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TExtraData *GetExtraData(int extraDataType); |
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TExtraData *GetExtraData(string attr); |
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vector<TExtraData *> &GetExraDataList() { return _extraDataList;} |
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void SetExraDataList(vector<TExtraData *> &extraDataList) |
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{ _extraDataList = extraDataList;} |
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}; |
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class TMatchExtraData : public unary_function<TExtraData, bool> |
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{ |
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private: |
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string _attr; |
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int _type; |
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enum TMatchExtraType {meAttr, meType} _matchExtraType; |
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public: |
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TMatchExtraData(const string &attr) : _attr(attr){ _matchExtraType = meAttr;} |
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TMatchExtraData(const int &type) : _type(type){ _matchExtraType = meType;} |
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bool operator ()(const TExtraData & extraData) const |
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{ |
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switch (_matchExtraType) |
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{ |
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case meAttr: |
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return extraData.GetIdent() == _attr; |
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break; |
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case meType: ; |
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return extraData.GetType() == _type; |
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break; |
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default: |
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//Error |
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; |
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} |
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} |
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}; |
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namespace TEnergyDataType |
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{ |
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const int BOND = 1; |
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const int ANGEL = 2; |
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const int DIHE = 3; |
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const int IMPR = 4; |
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const int VDW = 5; |
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const int COUL = 6; |
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const int HBOND = 7; |
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const int KE = 8; |
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const int PE = 9; |
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const int TEMP = 10; |
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const int TOTAL = 11; |
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const int VOLUME = 12; |
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const int PRESSURE = 13; |
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const int EFILED = 14; |
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const int UREY_BRADLEY = 15; |
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const int RESTRAINT = 16; |
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}; |
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class TEnergyData : public TExtraData |
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{ |
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protected: |
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map<int, float> _energy; |
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map<int, float>::iterator FindEnergy(int energyType); |
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public: |
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TEnergyData(); |
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TEnergyData(const TEnergyData &energyData); |
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TEnergyData &operator =(const TEnergyData &energyData); |
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~TEnergyData(); |
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void AddEnergy(int energyType, float value); |
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void DeleteEnergy(int energyType); |
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void ReplaceEnergy(int energyType, float value); |
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bool IsEnergyExist(int energyType); |
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float *GetEnergy(int energyType); |
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}; |
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class TDistance |
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{ |
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protected: |
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pair<TFASAtom *,TFASAtom*> ; |
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float _dist; |
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public: |
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}; |
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class TDistData |
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{ |
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protected: |
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vector<TDistance *> _distList; |
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public: |
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}; |
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class TAngle |
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{ |
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protected: |
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TFASAtom * _vertex; |
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pair<TFASAtom *, TFASAtom *> _termin; |
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float _angle; //angle ranges from 0-180 |
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float CalcAngleFromCoor(); |
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void SetAngle(float angle) { _angle = angle;} |
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public: |
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TAngle(); |
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TAngle(const TAngle &src); |
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TAngle(const TFASAtom *vertex, |
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pair<TFASAtom *, TFASAtom *> termin, float angle = -1); |
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~TAngle(); |
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float GetAngle(bool reCalc = false); |
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}; |
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class TAngleData : public TExtraData |
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{ |
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protected: |
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vector<TAngle *> _angleList; |
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public: |
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TAngleData(); |
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TAngleData(const TAngleData &src); |
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~TAngleData(); |
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}; |
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class TDIHE |
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{ |
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}; |
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class TDIHEData : public TExtraData |
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{ |
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protected: |
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vector<TDIHE *> _diheList; |
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}; |
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class TIMPR |
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{ |
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}; |
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class TIMPRData : public TExtraData |
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{ |
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protected: |
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vector<TIMPR *> _imprList; |
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}; |
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class TIC |
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{ |
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}; |
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class TICData : public TExtraData |
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{ |
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protected: |
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vector<TIC *> _icList; |
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}; |
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#endif |