OOPSE/shapes/VDWAtom.hpp

#ifndef _VDWATOM_HPP_
#define _VDWATOM_HPP_

#include <string.h>
//#include <stdlib.h>
//#include <iostream>

class VDWAtom {
public:

  VDWAtom();
  virtual ~VDWAtom() {} 

  void getPos( double theP[3] ) { for (int i = 0; i<3; i++) theP[i]=pos[i]; }
  void setPos( double theP[3] ) { for (int i = 0; i<3; i++) pos[i]=theP[i]; }

  double getMass() {return c_mass;}
  void setMass(double mass) {c_mass = mass;}
  
  char *getType() {return aType;}
  void setType(char * name) {strncpy(aType, name, 2);}

  char *getResName() {return resName;}
  void setResName(char * rn) {strncpy(resName, rn, 10);}
  
  int getResID( void ) { return resID; }
  void setResID( int id ) { resID = id; }
  
protected:

  double pos[3]; // the position array
  double c_mass; /* the mass of the atom in amu */
  char aType[3]; /* it's name */
  char resName[11];
  int resID;  // it's unique numeric identity.
    
};

#endif
Revision:	1182
Committed:	Fri May 21 14:23:20 2004 UTC (21 years, 3 months ago) by gezelter
File size:	908 byte(s)
Log Message:	Changes for SHAPES potential
#	User	Rev	Content
1	gezelter	1182	#ifndef _VDWATOM_HPP_
2			#define _VDWATOM_HPP_
3
4			#include <string.h>
5			//#include <stdlib.h>
6			//#include <iostream>
7
8			class VDWAtom {
9			public:
10
11			VDWAtom();
12			virtual ~VDWAtom() {}
13
14			void getPos( double theP[3] ) { for (int i = 0; i<3; i++) theP[i]=pos[i]; }
15			void setPos( double theP[3] ) { for (int i = 0; i<3; i++) pos[i]=theP[i]; }
16
17			double getMass() {return c_mass;}
18			void setMass(double mass) {c_mass = mass;}
19
20			char *getType() {return aType;}
21			void setType(char * name) {strncpy(aType, name, 2);}
22
23			char *getResName() {return resName;}
24			void setResName(char * rn) {strncpy(resName, rn, 10);}
25
26			int getResID( void ) { return resID; }
27			void setResID( int id ) { resID = id; }
28
29			protected:
30
31			double pos[3]; // the position array
32			double c_mass; /* the mass of the atom in amu */
33			char aType[3]; /* it's name */
34			char resName[11];
35			int resID; // it's unique numeric identity.
36
37			};
38
39			#endif