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#ifndef __GRIDBUILDER_HPP__ |
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#define __GRIDBUILDER_HPP__ |
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#include "MatVec3.h" |
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#include "RigidBody.hpp" |
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#include <iostream> |
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#include <fstream> |
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#include <vector> |
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|
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using namespace std; |
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class GridBuilder{ |
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public: |
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GridBuilder(RigidBody* rb, int gridWidth); |
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virtual ~GridBuilder(); |
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|
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void launchProbe(int forceField, vector<double> sigmaGrid, |
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vector<double> sGrid, vector<double> epsGrid); |
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void releaseProbe(double farPos); |
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void calcEnergy(); |
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void printGridFiles(); |
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double passSig(int index){ return sigList[index]; } |
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double passS(int index){ return sList[index]; } |
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double passEps(int index){ return epsList[index]; } |
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|
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protected: |
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int i, j, k, l; |
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int gridwidth; |
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int forcefield; |
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double thetaStep; |
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double phiStep; |
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double thetaMin; |
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double probeCoor; //the probe atom motion is 1-dimensional |
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double rhoStep; |
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double sigDist; |
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double sDist; |
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double epsVal; |
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double potEnergy; |
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double rparHe, epsHe; |
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vector<double> potProgress; |
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vector<double> distProgress; |
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vector<double> sigList; |
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vector<double> epsList; |
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vector<double> sList; |
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RigidBody* rbMol; |
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}; |
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#endif |
