NAMD
NamdState.h
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1 
7 #ifndef _NAMDSTATE_H
8 #define _NAMDSTATE_H
9 
10 #include "Lattice.h"
11 
12 class Molecule;
13 class SimParameters;
14 class Parameters;
15 class ConfigList;
16 class PDB;
17 class Controller;
18 
19 // Everything needed to specify a simulation is in this object
20 // For the moment it is really only a structure. Eventually
21 // I hope it encapsulates a namd state.
22 class NamdState {
23  friend class Namd;
24  friend class Node;
25  friend class Controller;
26  private:
27  Molecule *molecule;
28  Parameters *parameters;
29  SimParameters *simParameters;
30  ConfigList *configList;
31  PDB *pdb;
32  Controller *controller;
33  Lattice lattice;
34  //char *currentdir;
35  std::string callback_labelstring, callback_valuestring;
36 
37 #ifdef MEM_OPT_VERSION
38  void checkMemOptCompatibility();
39 #endif
40 
41 public:
42  NamdState(void);
44  int configFileInit(char *);
45  friend class ScriptTcl;
47  int loadStructure(const char *, const char *, int);
48  int status();
49  void useController(Controller *controllerPtr);
50  void runController(void);
51  const Controller& getController() const {
52  return (*controller);
53  }
54 };
55 
56 #endif /* _NAMDSTATE_H */
57 
Definition: PDB.h:35
Definition: Node.h:78
int status()
Definition: NamdState.C:44
int configFileInit(char *)
const Controller & getController() const
Definition: NamdState.h:51
int loadStructure(const char *, const char *, int)
Definition: NamdState.C:152
void runController(void)
Definition: NamdState.C:79
NamdState(void)
Definition: NamdState.C:34
friend class Namd
Definition: NamdState.h:23
void useController(Controller *controllerPtr)
Definition: NamdState.C:74
~NamdState()
Definition: NamdState.h:43
int configListInit(ConfigList *)
Definition: NamdState.C:123