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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 1283 by gezelter, Mon Jun 21 15:54:27 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,
18 <                                         vector<double> epsGrid);
19 <        void initBody();        
20 <        void releaseProbe(double farPos);
21 <        void calcEnergy();
22 <        void stepTheta(double increment);
21 <        void stepPhi(double increment);
17 >  void launchProbe(int forceField, vector<double> sigmaGrid,
18 >                   vector<double> sGrid,
19 >                   vector<double> epsGrid);
20 >  void releaseProbe(double farPos);
21 >  void calcEnergy();
22 >  void printGridFiles();
23  
24   protected:
25 <        int i, j;
26 <        int bandwidth;
27 <        double thetaStep;
28 <        double phiStep;
29 <        double thetaMin;
30 <        double rotX[3][3];
31 <        double rotZ[3][3];
32 <        double rbMatrix[3][3];
33 <        double rotatedMat[3][3];
34 <        double angles[3];
35 <        double probeCoor; //the probe atom motion is 1-dimensional
36 <        double rhoStep;
37 <        double sigDist;
38 <        double sDist;
39 <        double epsVal;
40 <        double potEnergy;
41 <        vector<double> potProgress;
41 <        vector<double> distProgress;
25 >  int i, j, k, l;
26 >  int bandwidth;
27 >  int forcefield;
28 >  double thetaStep;
29 >  double phiStep;
30 >  double thetaMin;
31 >  double probeCoor; //the probe atom motion is 1-dimensional
32 >  double rhoStep;
33 >  double sigDist;
34 >  double sDist;
35 >  double epsVal;
36 >  double potEnergy;
37 >  vector<double> potProgress;
38 >  vector<double> distProgress;
39 >  vector<double> sigList;
40 >  vector<double> epsList;
41 >  vector<double> sList;
42          
43 <        RigidBody* rbMol;      
43 >  RigidBody* rbMol;    
44   };
45  
46   #endif

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