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root/group/trunk/SHAPES/GridBuilder.hpp
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Comparing trunk/SHAPES/GridBuilder.hpp (file contents):
Revision 1277 by chrisfen, Thu Jun 17 21:29:17 2004 UTC vs.
Revision 1287 by chrisfen, Wed Jun 23 20:18:48 2004 UTC

# Line 1 | Line 1
1   #ifndef __GRIDBUILDER_HPP__
2   #define __GRIDBUILDER_HPP__
3  
4 + #include "MatVec3.h"
5   #include "RigidBody.hpp"
6 + #include <iostream>
7 + #include <fstream>
8   #include <vector>
9  
10   using namespace std;
# Line 9 | Line 12 | class GridBuilder{ (public)
12   class GridBuilder{
13  
14   public:
15 <        GridBuilder(RigidBody* rb, int bandWidth);
16 <        virtual ~GridBuilder();
15 >  GridBuilder(RigidBody* rb, int gridWidth);
16 >  virtual ~GridBuilder();
17  
18 <        void launchProbe(int forceField, vector<double> sigmaGrid, vector<double> sGrid,
19 <                                         vector<double> epsGrid);
20 <        void initBody();        
21 <        void releaseProbe(double farPos);
22 <        void calcEnergy();
23 <        void stepTheta(double increment);
24 <        void stepPhi(double increment);
18 >  void launchProbe(int forceField, vector<double> sigmaGrid,
19 >                   vector<double> sGrid, vector<double> epsGrid);
20 >  void releaseProbe(double farPos);
21 >  void calcEnergy();
22 >  void printGridFiles();
23 >  double passSig(int index){ return sigList[index]; }
24 >  double passS(int index){ return sList[index]; }
25 >  double passEps(int index){ return epsList[index]; }
26  
27   protected:
28 <        int i, j;
29 <        int bandwidth;
30 <        double thetaStep;
31 <        double phiStep;
32 <        double thetaMin;
33 <        double rotX[3][3];
34 <        double rotZ[3][3];
35 <        double rbMatrix[3][3];
36 <        double rotatedMat[3][3];
37 <        double angles[3];
38 <        double probeCoor; //the probe atom motion is 1-dimensional
39 <        double rhoStep;
40 <        double sigDist;
41 <        double sDist;
42 <        double epsVal;
43 <        double potEnergy;
44 <        vector<double> potProgress;
45 <        vector<double> distProgress;
28 >  int i, j, k, l;
29 >  int gridwidth;
30 >  int forcefield;
31 >  double thetaStep;
32 >  double phiStep;
33 >  double thetaMin;
34 >  double probeCoor; //the probe atom motion is 1-dimensional
35 >  double rhoStep;
36 >  double sigDist;
37 >  double sDist;
38 >  double epsVal;
39 >  double potEnergy;
40 >  double rparHe, epsHe;
41 >  vector<double> potProgress;
42 >  vector<double> distProgress;
43 >  vector<double> sigList;
44 >  vector<double> epsList;
45 >  vector<double> sList;
46          
47 <        RigidBody* rbMol;      
47 >  RigidBody* rbMol;    
48   };
49  
50   #endif

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