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tim |
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#ifndef FASMOL_H |
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#define FASMOL_H |
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#include <iostream> |
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#include <vector> |
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#include <string> |
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#include "namelist.h" |
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using namespace std; |
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class TFASAtom; |
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class TFASResidue; |
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class TFASBond; |
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class TFASMolecule; |
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class TFASModel |
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{ |
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protected: |
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string _modelName; |
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unsigned int _natoms; |
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unsigned int _nbonds; |
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unsigned int _nresidues; |
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unsigned int _nmols; |
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vector<TFASAtom *> _atomList; |
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vector<TFASResidue *> _resList; |
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vector<TFASBond *> _bondList; |
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vector<TFASMolecule *> _molList; |
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NameList<int> _atomNames; |
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NameList<int> _atomTypes; |
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NameList<int> _resNames; |
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NameList<int> _resIds; |
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NameList<int> _chainNames; |
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NameList<int> _segNames; |
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public: |
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TFASModel(); |
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~TFASModel(); |
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string GetModelName() { return _modelName;} |
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void SetModelName(string modelName) { _modelName = modelName;} |
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void SetModelName(char * modelName) {_modelName = new string(modelName);} |
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void FindMolecules(); |
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}; |
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#endif |
