NamdState.h

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00001 
00007 #ifndef _NAMDSTATE_H
00008 #define _NAMDSTATE_H
00009 
00010 #include "Lattice.h"
00011 
00012 class Molecule;
00013 class SimParameters;
00014 class Parameters;
00015 class ConfigList;
00016 class PDB;
00017 class Controller;
00018 
00019 // Everything needed to specify a simulation is in this object
00020 // For the moment it is really only a structure.  Eventually
00021 // I hope it encapsulates a namd state.  
00022 class NamdState {
00023   friend class Namd; 
00024   friend class Node;
00025   friend class Controller;
00026   private:
00027     Molecule *molecule;
00028     Parameters *parameters;
00029     SimParameters *simParameters;
00030     ConfigList *configList;
00031     PDB *pdb;
00032     Controller *controller;
00033     Lattice lattice;
00034     //char *currentdir;
00035     std::string callback_labelstring, callback_valuestring;
00036 
00037 #ifdef MEM_OPT_VERSION
00038     void checkMemOptCompatibility();
00039 #endif
00040 
00041 public:
00042     NamdState(void);
00043     ~NamdState() {}
00044     int configFileInit(char *);
00045     friend class ScriptTcl;
00046     int configListInit(ConfigList *);
00047     int loadStructure(const char *, const char *, int);
00048     int status();
00049     void useController(Controller *controllerPtr);
00050     void runController(void);
00051 };
00052 
00053 #endif /* _NAMDSTATE_H */
00054  

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