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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 energydataH |
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#define energydataH |
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#include "extradata.h" |
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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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#endif |
