1 |
#ifndef __GRIDBUILDER_HPP__ |
2 |
#define __GRIDBUILDER_HPP__ |
3 |
|
4 |
#include "RigidBody.hpp" |
5 |
#include <iostream> |
6 |
#include <fstream> |
7 |
#include <vector> |
8 |
|
9 |
using namespace std; |
10 |
|
11 |
class GridBuilder{ |
12 |
|
13 |
public: |
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 releaseProbe(double farPos); |
20 |
void calcEnergy(); |
21 |
void rotBody(double pValue, double tValue); |
22 |
void printGridFiles(); |
23 |
|
24 |
protected: |
25 |
int i, j, k, l; |
26 |
int bandwidth; |
27 |
int forcefield; |
28 |
double thetaStep; |
29 |
double phiStep; |
30 |
double thetaMin; |
31 |
double rotX[3][3]; |
32 |
double rotZ[3][3]; |
33 |
double rbMatrix[3][3]; |
34 |
double rotatedMat[3][3]; |
35 |
double angles[3]; |
36 |
double probeCoor; //the probe atom motion is 1-dimensional |
37 |
double rhoStep; |
38 |
double sigDist; |
39 |
double sDist; |
40 |
double epsVal; |
41 |
double potEnergy; |
42 |
vector<double> potProgress; |
43 |
vector<double> distProgress; |
44 |
vector<double> sigList; |
45 |
vector<double> epsList; |
46 |
vector<double> sList; |
47 |
|
48 |
RigidBody* rbMol; |
49 |
}; |
50 |
|
51 |
#endif |