NAMD
GlobalMasterEasy.h
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1 
7 /*
8  Forwards atoms to master node for force evaluation.
9 */
10 
11 #ifndef GLOBALMASTEREASY_H
12 #define GLOBALMASTEREASY_H
13 
14 #include "NamdTypes.h"
15 
16 class Molecule;
17 class SubmitReduction;
18 
20 protected:
21  GlobalMasterEasy(const char *the_config_name);
22  virtual ~GlobalMasterEasy();
23 
24  int getAtomID(const char *segid, int resid, const char *aname);
25  int getNumAtoms(const char* segid, int resid); // 0 on error
26  int getAtomID(const char *segid, int resid, int index);
27  double getMass(int atomid);
28  int requestAtom(int atomid);
29  int getPosition(int atomid, Position &position);
30  int addForce(int atomid, Force force);
31  void addEnergy(BigReal);
32 
33  virtual void easy_init(const char *);
34  virtual void easy_calc(void);
35 
36  char *config;
37 private:
38 
39  void initialize();
40  virtual void calculate();
41 
42  Molecule *molecule;
43  SubmitReduction *reduction;
44 
45  char *configName;
46  BigReal energy;
47 
48 };
49 
50 #endif
virtual ~GlobalMasterEasy()
int getPosition(int atomid, Position &position)
double getMass(int atomid)
Definition: Vector.h:64
int getAtomID(const char *segid, int resid, const char *aname)
int addForce(int atomid, Force force)
GlobalMasterEasy(const char *the_config_name)
int getNumAtoms(const char *segid, int resid)
int requestAtom(int atomid)
void addEnergy(BigReal)
virtual void easy_init(const char *)
virtual void easy_calc(void)
double BigReal
Definition: common.h:114