--- trunk/SHAPES/GridBuilder.hpp	2004/06/17 21:29:17	1277
+++ trunk/SHAPES/GridBuilder.hpp	2004/06/21 15:54:27	1283
@@ -2,6 +2,8 @@
 #define __GRIDBUILDER_HPP__
 
 #include "RigidBody.hpp"
+#include <iostream>
+#include <fstream>
 #include <vector>
 
 using namespace std;
@@ -9,38 +11,36 @@ class GridBuilder{ (public)
 class GridBuilder{
 
 public:
-	GridBuilder(RigidBody* rb, int bandWidth);
-	virtual ~GridBuilder();
+  GridBuilder(RigidBody* rb, int bandWidth);
+  virtual ~GridBuilder();
 
-	void launchProbe(int forceField, vector<double> sigmaGrid, vector<double> sGrid, 
-					 vector<double> epsGrid);
-	void initBody();	
-	void releaseProbe(double farPos);
-	void calcEnergy();
-	void stepTheta(double increment);
-	void stepPhi(double increment);
+  void launchProbe(int forceField, vector<double> sigmaGrid, 
+                   vector<double> sGrid, 
+                   vector<double> epsGrid);
+  void releaseProbe(double farPos);
+  void calcEnergy();
+  void printGridFiles();
 
 protected:
-	int i, j;
-	int bandwidth;
-	double thetaStep;
-	double phiStep;
-	double thetaMin;
-	double rotX[3][3];
-	double rotZ[3][3];
-	double rbMatrix[3][3];
-	double rotatedMat[3][3];
-	double angles[3];
-	double probeCoor; //the probe atom motion is 1-dimensional
-	double rhoStep;
-	double sigDist;
-	double sDist;
-	double epsVal;
-	double potEnergy;
-	vector<double> potProgress;
-	vector<double> distProgress;
+  int i, j, k, l;
+  int bandwidth;
+  int forcefield;
+  double thetaStep;
+  double phiStep;
+  double thetaMin;
+  double probeCoor; //the probe atom motion is 1-dimensional
+  double rhoStep;
+  double sigDist;
+  double sDist;
+  double epsVal;
+  double potEnergy;
+  vector<double> potProgress;
+  vector<double> distProgress;
+  vector<double> sigList;
+  vector<double> epsList;
+  vector<double> sList;
 	
-	RigidBody* rbMol;	
+  RigidBody* rbMol;	
 };
 
 #endif