mdtools/headers/LRI.hpp

#ifndef _LRI_H_
#define _LRI_H_

#include <stdio.h>
#include <fstream>

#include "Atom.hpp"
#include "AbstractClasses.hpp"
#include "SimInfo.hpp"

using namespace std;

class AllLong : public LRI{

public:
  AllLong( SimInfo* entry_plug );
  ~AllLong();
  void calc_forces();
  double get_potential() {return potentialE;}

private:
  
  int nPairs; // the number of excluded pairs
  int* pairI; // the array of excluded pairs
  int* pairJ;
  unsigned short int exclude; // boolean on whether there are any excludes

  int nAtoms;   // the number of atoms
  Atom** atoms; // the array of atom objects
  
  double boxX; // periodic boundry conditions
  double boxY;
  double boxZ;
  
  int nDipoles; // the number of dipoles in the system

  double rRF;        // the reaction field cut off radius
  double rTaper;     // the taper radius of the reaction field
  double dielectric; // the dielectric constant for the reaction field medium
   
  double* Rx; // position vector
  double* Ry;
  double* Rz;

  double* Rx0; // initial position vectors ( for neighbor list )
  double* Ry0;
  double* Rz0;
  
  double* ux; // unit vector
  double* uy;
  double* uz;
  
  double* Tx; // torque vector
  double* Ty;
  double* Tz;

  double* Fx; // force vector
  double* Fy;
  double* Fz;

  double* Ex; // reaction field
  double* Ey;
  double* Ez;

  double* Axx; // Rotation matrix
  double* Axy;
  double* Axz;

  double* Ayx;
  double* Ayy;
  double* Ayz;

  double* Azx;
  double* Azy;
  double* Azz;
  
  double* epslon; // the array of VDW/LJ epslons
  double* sigma; // the array of VDW/LJ sigmas
  double* mu;  // the magnitude of the dipole moments;
  
  double rCut;      // the LJ/VDW cutoff radius
  double rListSmall;// the inner shell radius of the Neighbor List
  int maxNab;       // the max number of ab pairs (used by neighbor list)
  double rList;     // the cut off shell for the neighbor list
  int* point;       // the pointer array of the neighbor list
  int* list;        // the list of neighbors
  unsigned short int listUpdate; // boolean to update the neighbor list
 
  unsigned short int* isDipole; // boolean array for dipoles
  unsigned short int* isVDW;   // boolean array for VDW atoms
  unsigned short int* isLJ;   // boolean array for LJ atoms
  unsigned short int* isSSD;   // boolean array for SSD atoms

  double potentialE;

};
#endif
Revision:	10
Committed:	Tue Jul 9 18:40:59 2002 UTC (23 years, 4 months ago) by mmeineke
Original Path:	*branches/mmeineke/mdtools/headers/LRI.hpp*
File size:	2365 byte(s)
Log Message:	everything you need to make libmdtools
#	User	Rev	Content
1	mmeineke	10	#ifndef _LRI_H_
2			#define _LRI_H_
3
4			#include <stdio.h>
5			#include <fstream>
6
7			#include "Atom.hpp"
8			#include "AbstractClasses.hpp"
9			#include "SimInfo.hpp"
10
11			using namespace std;
12
13			class AllLong : public LRI{
14
15			public:
16			AllLong( SimInfo* entry_plug );
17			~AllLong();
18			void calc_forces();
19			double get_potential() {return potentialE;}
20
21			private:
22
23			int nPairs; // the number of excluded pairs
24			int* pairI; // the array of excluded pairs
25			int* pairJ;
26			unsigned short int exclude; // boolean on whether there are any excludes
27
28			int nAtoms; // the number of atoms
29			Atom** atoms; // the array of atom objects
30
31			double boxX; // periodic boundry conditions
32			double boxY;
33			double boxZ;
34
35			int nDipoles; // the number of dipoles in the system
36
37			double rRF; // the reaction field cut off radius
38			double rTaper; // the taper radius of the reaction field
39			double dielectric; // the dielectric constant for the reaction field medium
40
41			double* Rx; // position vector
42			double* Ry;
43			double* Rz;
44
45			double* Rx0; // initial position vectors ( for neighbor list )
46			double* Ry0;
47			double* Rz0;
48
49			double* ux; // unit vector
50			double* uy;
51			double* uz;
52
53			double* Tx; // torque vector
54			double* Ty;
55			double* Tz;
56
57			double* Fx; // force vector
58			double* Fy;
59			double* Fz;
60
61			double* Ex; // reaction field
62			double* Ey;
63			double* Ez;
64
65			double* Axx; // Rotation matrix
66			double* Axy;
67			double* Axz;
68
69			double* Ayx;
70			double* Ayy;
71			double* Ayz;
72
73			double* Azx;
74			double* Azy;
75			double* Azz;
76
77			double* epslon; // the array of VDW/LJ epslons
78			double* sigma; // the array of VDW/LJ sigmas
79			double* mu; // the magnitude of the dipole moments;
80
81			double rCut; // the LJ/VDW cutoff radius
82			double rListSmall;// the inner shell radius of the Neighbor List
83			int maxNab; // the max number of ab pairs (used by neighbor list)
84			double rList; // the cut off shell for the neighbor list
85			int* point; // the pointer array of the neighbor list
86			int* list; // the list of neighbors
87			unsigned short int listUpdate; // boolean to update the neighbor list
88
89			unsigned short int* isDipole; // boolean array for dipoles
90			unsigned short int* isVDW; // boolean array for VDW atoms
91			unsigned short int* isLJ; // boolean array for LJ atoms
92			unsigned short int* isSSD; // boolean array for SSD atoms
93
94			double potentialE;
95
96			};
97			#endif