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root/group/trunk/SHAPES/GridBuilder.hpp
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Comparing trunk/SHAPES/GridBuilder.hpp (file contents):
Revision 1280 by chrisfen, Fri Jun 18 19:40:31 2004 UTC vs.
Revision 1281 by chrisfen, Mon Jun 21 13:38:55 2004 UTC

# Line 2 | Line 2
2   #define __GRIDBUILDER_HPP__
3  
4   #include "RigidBody.hpp"
5 + #include <iostream>
6 + #include <fstream>
7   #include <vector>
8  
9   using namespace std;
# Line 9 | Line 11 | class GridBuilder{ (public)
11   class GridBuilder{
12  
13   public:
14 <        GridBuilder(RigidBody* rb, int bandWidth);
15 <        virtual ~GridBuilder();
14 >  GridBuilder(RigidBody* rb, int bandWidth);
15 >  virtual ~GridBuilder();
16  
17 <        void launchProbe(int forceField, vector<double> sigmaGrid, vector<double> sGrid,
17 >  void launchProbe(int forceField, vector<double> sigmaGrid, vector<double> sGrid,
18                                           vector<double> epsGrid);
19 <        void initBody();        
20 <        void releaseProbe(double farPos);
21 <        void calcEnergy();
22 <        void stepTheta(double increment);
23 <        void stepPhi(double increment);
19 >  void initBody();      
20 >  void releaseProbe(double farPos);
21 >  void calcEnergy();
22 >  void stepTheta(double increment);
23 >  void stepPhi(double increment);
24 >  void printGridFiles();
25  
26   protected:
27 <        int i, j;
28 <        int bandwidth;
29 <    int forcefield;
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;
27 >  int i, j, k, l;
28 >  int bandwidth;
29 >  int forcefield;
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;
46 >  vector<double> sigList;
47 >  vector<double> epsList;
48 >  vector<double> sList;
49          
50 <        RigidBody* rbMol;      
50 >  RigidBody* rbMol;    
51   };
52  
53   #endif

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