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#include <stdlib.h> |
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#include <math.h> |
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#include <string.h> |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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double myVel[3]; |
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double vScale[3][3]; |
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// std::cerr << "velScaleB chi = " << chi << "\n"; |
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for (i = 0; i < 3; i++ ) { |
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for (j = 0; j < 3; j++ ) { |
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vScale[i][j] = eta[i][j]; |
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for (j = 0; j < 3; j++) |
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myVel[j] = oldVel[3*index + j]; |
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// std::cerr << "velScaleB = \n" |
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// << "[ " << vScale[0][0] << " , " << vScale[0][1] << " , " << vScale[0][2] << "]\n" |
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// << "[ " << vScale[1][0] << " , " << vScale[1][1] << " , " << vScale[1][2] << "]\n" |
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// << "[ " << vScale[2][0] << " , " << vScale[2][1] << " , " << vScale[2][2] << "]\n\n"; |
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// std::cerr << "myVel " << index << " in => " |
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// << myVel[0] << ", " << myVel[1] << ", " << myVel[2] << "\n"; |
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info->matVecMul3( vScale, myVel, sc ); |
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// std::cerr << "sc " << index << " out => " |
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// << sc[0] << ", " << sc[1] << ", " << sc[2] << "\n"; |
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} |
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void NPTf::getPosScale(double pos[3], double COM[3], |
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} |
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string NPTf::getAdditionalParameters(void){ |
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string parameters; |
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const int BUFFERSIZE = 2000; // size of the read buffer |
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char buffer[BUFFERSIZE]; |
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char* NPTf::getAdditionalParameters(void){ |
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sprintf(buffer,"\t%lf\t%lf;", chi, integralOfChidt); |
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parameters += buffer; |
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sprintf(addParamBuffer, |
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"\t%G\t%G;" |
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"\t%G\t%G\t%G;" |
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"\t%G\t%G\t%G;" |
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"\t%G\t%G\t%G;", |
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chi, integralOfChidt, |
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eta[0][0], eta[0][1], eta[0][2], |
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eta[1][0], eta[1][1], eta[1][2], |
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eta[2][0], eta[2][1], eta[2][2] |
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); |
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for(int i = 0; i < 3; i++){ |
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sprintf(buffer,"\t%lf\t%lf\t%lf;", eta[3*i], eta[3*i+1], eta[3*i+2]); |
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parameters += buffer; |
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} |
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return parameters; |
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return addParamBuffer; |
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} |