| 1 |
/********************************************************************** |
| 2 |
* Copyright (C) 2002-2003 by Gezelter's Group
|
| 3 |
*This program is free software; you can redistribute it and/or modify
|
| 4 |
*it under the terms of the GNU General Public License as published by
|
| 5 |
*the Free Software Foundation version 2 of the License.
|
| 6 |
*
|
| 7 |
*This program is distributed in the hope that it will be useful,
|
| 8 |
*but WITHOUT ANY WARRANTY; without even the implied warranty of
|
| 9 |
*MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
| 10 |
*GNU General Public License for more details.
|
| 11 |
*
|
| 12 |
************************************************************************ |
| 13 |
*Author: Teng Lin Email: tlin@nd.edu |
| 14 |
*Date: 08/13/2002 Version: 1.0 |
| 15 |
* |
| 16 |
************************************************************************ |
| 17 |
*Description: |
| 18 |
* |
| 19 |
***********************************************************************/ |
| 20 |
#ifndef energydataH |
| 21 |
#define energydataH |
| 22 |
#include "extradata.h" |
| 23 |
namespace TEnergyDataType |
| 24 |
{ |
| 25 |
const int BOND = 1; |
| 26 |
const int ANGEL = 2; |
| 27 |
const int DIHE = 3; |
| 28 |
const int IMPR = 4; |
| 29 |
const int VDW = 5; |
| 30 |
const int COUL = 6; |
| 31 |
const int HBOND = 7; |
| 32 |
const int KE = 8; |
| 33 |
const int PE = 9; |
| 34 |
const int TEMP = 10; |
| 35 |
const int TOTAL = 11; |
| 36 |
const int VOLUME = 12; |
| 37 |
const int PRESSURE = 13; |
| 38 |
const int EFILED = 14; |
| 39 |
const int UREY_BRADLEY = 15; |
| 40 |
const int RESTRAINT = 16; |
| 41 |
}; |
| 42 |
|
| 43 |
class TEnergyData : public TExtraData |
| 44 |
{ |
| 45 |
protected: |
| 46 |
map<int, float> _energy; |
| 47 |
map<int, float>::iterator FindEnergy(int energyType); |
| 48 |
public: |
| 49 |
TEnergyData(); |
| 50 |
TEnergyData(const TEnergyData &energyData); |
| 51 |
TEnergyData &operator =(const TEnergyData &energyData); |
| 52 |
~TEnergyData(); |
| 53 |
|
| 54 |
void AddEnergy(int energyType, float value); |
| 55 |
void DeleteEnergy(int energyType); |
| 56 |
void ReplaceEnergy(int energyType, float value); |
| 57 |
bool IsEnergyExist(int energyType); |
| 58 |
float *GetEnergy(int energyType); |
| 59 |
|
| 60 |
}; |
| 61 |
|
| 62 |
|
| 63 |
#endif |
