14 |
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GridBuilder(RigidBody* rb, int bandWidth); |
15 |
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virtual ~GridBuilder(); |
16 |
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17 |
< |
void launchProbe(int forceField, vector<double> sigmaGrid, vector<double> sGrid, |
18 |
< |
vector<double> epsGrid); |
17 |
> |
void launchProbe(int forceField, vector<double> sigmaGrid, |
18 |
> |
vector<double> sGrid, |
19 |
> |
vector<double> epsGrid); |
20 |
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void releaseProbe(double farPos); |
21 |
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void calcEnergy(); |
21 |
– |
void rotBody(double pValue, double tValue); |
22 |
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void printGridFiles(); |
23 |
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|
24 |
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protected: |
28 |
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double thetaStep; |
29 |
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double phiStep; |
30 |
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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]; |
31 |
|
double probeCoor; //the probe atom motion is 1-dimensional |
32 |
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double rhoStep; |
33 |
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double sigDist; |