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#include <iostream> |
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#include <stdlib.h> |
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#include <cstdio> |
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#include <fstream> |
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#include <iomanip> |
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#include <string> |
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#include <cstring> |
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#include <math.h> |
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using namespace std; |
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#include "Restraints.hpp" |
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#include "SimInfo.hpp" |
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#include "simError.h" |
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#define PI 3.14159265359 |
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#define TWO_PI 6.28318530718 |
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Restraints::Restraints(int nMolInfo, double lambdaVal, double lambdaExp){ |
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nMol = nMolInfo; |
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lambdaValue = lambdaVal; |
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lambdaK = lambdaExp; |
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const char *jolt = " \t\n;,"; |
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strcpy(springName, "HarmSpringConsts.txt"); |
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ifstream springs(springName); |
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if (!springs) { |
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sprintf(painCave.errMsg, |
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"Restraints Warning: Unable to open HarmSpringConsts.txt for reading.\n" |
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"\tDefault spring constants will be loaded. If you want to specify\n" |
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"\tspring constants, include a three line HarmSpringConsts.txt file\n" |
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"\tin the current directory.\n"); |
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painCave.isFatal = 0; |
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simError(); |
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// load default spring constants |
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kDist = 6; // spring constant in units of kcal/(mol*ang^2) |
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kTheta = 7.5; // in units of kcal/mol |
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kOmega = 13.5; // in units of kcal/mol |
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return; |
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} |
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springs.getline(inLine,999,'\n'); |
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springs.getline(inLine,999,'\n'); |
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token = strtok(inLine,jolt); |
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token = strtok(NULL,jolt); |
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strcpy(inValue,token); |
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kDist = (atof(inValue)); |
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springs.getline(inLine,999,'\n'); |
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token = strtok(inLine,jolt); |
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token = strtok(NULL,jolt); |
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strcpy(inValue,token); |
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kTheta = (atof(inValue)); |
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springs.getline(inLine,999,'\n'); |
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token = strtok(inLine,jolt); |
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token = strtok(NULL,jolt); |
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strcpy(inValue,token); |
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kOmega = (atof(inValue)); |
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springs.close(); |
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cout << "The Spring Constants are:\n\tkDist = " << kDist << "\n\tkTheta = " << kTheta << "\n\tkOmega = " << kOmega << "\n"; |
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} |
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Restraints::~Restraints(){ |
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} |
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void Restraints::Calc_rVal(double position[3], int currentMol){ |
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delRx = position[0] - cofmPosX[currentMol]; |
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delRy = position[1] - cofmPosY[currentMol]; |
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delRz = position[2] - cofmPosZ[currentMol]; |
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return; |
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} |
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void Restraints::Calc_body_thetaVal(double matrix[3][3], int currentMol){ |
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ub0x = matrix[0][0]*uX0[currentMol] + matrix[0][1]*uY0[currentMol] |
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+ matrix[0][2]*uZ0[currentMol]; |
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ub0y = matrix[1][0]*uX0[currentMol] + matrix[1][1]*uY0[currentMol] |
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+ matrix[1][2]*uZ0[currentMol]; |
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ub0z = matrix[2][0]*uX0[currentMol] + matrix[2][1]*uY0[currentMol] |
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+ matrix[2][2]*uZ0[currentMol]; |
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normalize = sqrt(ub0x*ub0x + ub0y*ub0y + ub0z*ub0z); |
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ub0x = ub0x/normalize; |
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ub0y = ub0y/normalize; |
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ub0z = ub0z/normalize; |
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// Theta is the dot product of the reference and new z-axes |
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theta = acos(ub0z); |
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return; |
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} |
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void Restraints::Calc_body_omegaVal(double matrix[3][3], double zAngle){ |
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double zRotator[3][3]; |
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double tempOmega; |
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double wholeTwoPis; |
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// Use the omega accumulated from the rotation propagation |
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omega = zAngle; |
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|
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// translate the omega into a range between -PI and PI |
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if (omega < -PI){ |
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tempOmega = omega / -TWO_PI; |
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wholeTwoPis = floor(tempOmega); |
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tempOmega = omega + TWO_PI*wholeTwoPis; |
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if (tempOmega < -PI) |
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omega = tempOmega + TWO_PI; |
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else |
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omega = tempOmega; |
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} |
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if (omega > PI){ |
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tempOmega = omega / TWO_PI; |
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wholeTwoPis = floor(tempOmega); |
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tempOmega = omega - TWO_PI*wholeTwoPis; |
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if (tempOmega > PI) |
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omega = tempOmega - TWO_PI; |
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else |
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omega = tempOmega; |
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} |
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vb0x = sin(omega); |
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vb0y = cos(omega); |
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vb0z = 0.0; |
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normalize = sqrt(vb0x*vb0x + vb0y*vb0y + vb0z*vb0z); |
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vb0x = vb0x/normalize; |
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vb0y = vb0y/normalize; |
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vb0z = vb0z/normalize; |
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return; |
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} |
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double Restraints::Calc_Restraint_Forces(vector<StuntDouble*> vecParticles){ |
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double pos[3]; |
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double A[3][3]; |
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double tolerance; |
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double tempPotent; |
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double factor; |
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double spaceTrq[3]; |
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double omegaPass; |
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double omega; |
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tolerance = 5.72957795131e-7; |
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harmPotent = 0.0; // zero out the global harmonic potential variable |
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factor = 1 - pow(lambdaValue, lambdaK); |
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for (i=0; i<nMol; i++){ |
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if (vecParticles[i]->isDirectional()){ |
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vecParticles[i]->getPos(pos); |
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vecParticles[i]->getA(A); |
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Calc_rVal( pos, i ); |
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Calc_body_thetaVal( A, i ); |
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omegaPass = vecParticles[i]->getZangle(); |
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Calc_body_omegaVal( A, omegaPass ); |
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if (omega > PI || omega < -PI) |
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cout << "oops... " << omega << "\n"; |
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// first we calculate the derivatives |
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dVdrx = -kDist*delRx; |
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dVdry = -kDist*delRy; |
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dVdrz = -kDist*delRz; |
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// uTx... and vTx... are the body-fixed z and y unit vectors |
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uTx = 0.0; |
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uTy = 0.0; |
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uTz = 1.0; |
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vTx = 0.0; |
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vTy = 1.0; |
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vTz = 0.0; |
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dVdux = 0; |
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dVduy = 0; |
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dVduz = 0; |
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dVdvx = 0; |
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dVdvy = 0; |
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dVdvz = 0; |
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if (fabs(theta) > tolerance) { |
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dVdux = -(kTheta*theta/sin(theta))*ub0x; |
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dVduy = -(kTheta*theta/sin(theta))*ub0y; |
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dVduz = -(kTheta*theta/sin(theta))*ub0z; |
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} |
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if (fabs(omega) > tolerance) { |
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dVdvx = -(kOmega*omega/sin(omega))*vb0x; |
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dVdvy = -(kOmega*omega/sin(omega))*vb0y; |
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dVdvz = -(kOmega*omega/sin(omega))*vb0z; |
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} |
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// next we calculate the restraint forces and torques |
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restraintFrc[0] = dVdrx; |
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restraintFrc[1] = dVdry; |
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restraintFrc[2] = dVdrz; |
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tempPotent = 0.5*kDist*(delRx*delRx + delRy*delRy + delRz*delRz); |
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restraintTrq[0] = 0.0; |
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restraintTrq[1] = 0.0; |
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restraintTrq[2] = 0.0; |
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if (fabs(omega) > tolerance) { |
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restraintTrq[0] += 0.0; |
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restraintTrq[1] += 0.0; |
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restraintTrq[2] += vTy*dVdvx; |
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tempPotent += 0.5*(kOmega*omega*omega); |
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} |
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if (fabs(theta) > tolerance) { |
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restraintTrq[0] += (uTz*dVduy); |
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restraintTrq[1] += -(uTz*dVdux); |
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restraintTrq[2] += 0.0; |
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tempPotent += 0.5*(kTheta*theta*theta); |
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} |
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for (j = 0; j < 3; j++) { |
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restraintFrc[j] *= factor; |
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restraintTrq[j] *= factor; |
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} |
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harmPotent += tempPotent; |
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// now we need to convert from body-fixed torques to space-fixed torques |
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spaceTrq[0] = A[0][0]*restraintTrq[0] + A[1][0]*restraintTrq[1] |
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+ A[2][0]*restraintTrq[2]; |
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spaceTrq[1] = A[0][1]*restraintTrq[0] + A[1][1]*restraintTrq[1] |
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+ A[2][1]*restraintTrq[2]; |
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spaceTrq[2] = A[0][2]*restraintTrq[0] + A[1][2]*restraintTrq[1] |
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+ A[2][2]*restraintTrq[2]; |
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// now it's time to pass these temporary forces and torques |
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// to the total forces and torques |
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vecParticles[i]->addFrc(restraintFrc); |
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vecParticles[i]->addTrq(spaceTrq); |
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} |
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} |
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// and we can return the appropriately scaled potential energy |
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tempPotent = harmPotent * factor; |
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return tempPotent; |
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} |
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void Restraints::Store_Init_Info(vector<StuntDouble*> vecParticles){ |
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double pos[3]; |
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double A[3][3]; |
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double RfromQ[3][3]; |
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double quat0, quat1, quat2, quat3; |
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double dot; |
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// char *token; |
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// char fileName[200]; |
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// char angleName[200]; |
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// char inLine[1000]; |
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// char inValue[200]; |
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const char *delimit = " \t\n;,"; |
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//open the idealCrystal.in file and zAngle.ang file |
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strcpy(fileName, "idealCrystal.in"); |
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strcpy(angleName, "zAngle.ang"); |
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ifstream crystalIn(fileName); |
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ifstream angleIn(angleName); |
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if (!crystalIn) { |
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sprintf(painCave.errMsg, |
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"Restraints Error: Unable to open idealCrystal.in for reading.\n" |
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"\tMake sure a reference crystal file is in the current directory.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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return; |
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} |
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if (!angleIn) { |
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sprintf(painCave.errMsg, |
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"Restraints Warning: The lack of a zAngle.ang file is mildly\n" |
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"\tunsettling... This means you arestarting from the idealCrystal.in\n" |
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"\treference configuration, so the omega values will all be set to\n" |
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"\tzero. If this isn't the case, you should question your results.\n"); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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// A rather specific reader for OOPSE .eor files... |
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// Let's read in the perfect crystal file |
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crystalIn.getline(inLine,999,'\n'); |
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crystalIn.getline(inLine,999,'\n'); |
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for (i=0; i<nMol; i++) { |
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crystalIn.getline(inLine,999,'\n'); |
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token = strtok(inLine,delimit); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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cofmPosX.push_back(atof(inValue)); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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cofmPosY.push_back(atof(inValue)); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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cofmPosZ.push_back(atof(inValue)); |
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token = strtok(NULL,delimit); |
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token = strtok(NULL,delimit); |
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token = strtok(NULL,delimit); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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quat0 = atof(inValue); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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quat1 = atof(inValue); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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quat2 = atof(inValue); |
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token = strtok(NULL,delimit); |
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strcpy(inValue,token); |
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quat3 = atof(inValue); |
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// now build the rotation matrix and find the unit vectors |
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RfromQ[0][0] = quat0*quat0 + quat1*quat1 - quat2*quat2 - quat3*quat3; |
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RfromQ[0][1] = 2*(quat1*quat2 + quat0*quat3); |
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RfromQ[0][2] = 2*(quat1*quat3 - quat0*quat2); |
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RfromQ[1][0] = 2*(quat1*quat2 - quat0*quat3); |
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RfromQ[1][1] = quat0*quat0 - quat1*quat1 + quat2*quat2 - quat3*quat3; |
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RfromQ[1][2] = 2*(quat2*quat3 + quat0*quat1); |
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RfromQ[2][0] = 2*(quat1*quat3 + quat0*quat2); |
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RfromQ[2][1] = 2*(quat2*quat3 - quat0*quat1); |
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RfromQ[2][2] = quat0*quat0 - quat1*quat1 - quat2*quat2 + quat3*quat3; |
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normalize = sqrt(RfromQ[2][0]*RfromQ[2][0] + RfromQ[2][1]*RfromQ[2][1] |
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+ RfromQ[2][2]*RfromQ[2][2]); |
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uX0.push_back(RfromQ[2][0]/normalize); |
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uY0.push_back(RfromQ[2][1]/normalize); |
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uZ0.push_back(RfromQ[2][2]/normalize); |
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normalize = sqrt(RfromQ[1][0]*RfromQ[1][0] + RfromQ[1][1]*RfromQ[1][1] |
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+ RfromQ[1][2]*RfromQ[1][2]); |
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vX0.push_back(RfromQ[1][0]/normalize); |
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vY0.push_back(RfromQ[1][1]/normalize); |
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vZ0.push_back(RfromQ[1][2]/normalize); |
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} |
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// now we can read in the zAngle.ang file |
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if (angleIn){ |
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angleIn.getline(inLine,999,'\n'); |
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for (i=0; i<nMol; i++) { |
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angleIn.getline(inLine,999,'\n'); |
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token = strtok(inLine,delimit); |
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strcpy(inValue,token); |
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vecParticles[i]->setZangle(atof(inValue)); |
351 |
chrisfen |
1180 |
} |
352 |
|
|
} |
353 |
|
|
|
354 |
|
|
return; |
355 |
|
|
} |
356 |
|
|
|
357 |
chrisfen |
1187 |
void Restraints::Write_zAngle_File(vector<StuntDouble*> vecParticles){ |
358 |
chrisfen |
1180 |
|
359 |
|
|
char zOutName[200]; |
360 |
|
|
|
361 |
|
|
strcpy(zOutName,"zAngle.ang"); |
362 |
|
|
|
363 |
|
|
ofstream angleOut(zOutName); |
364 |
|
|
angleOut << "This file contains the omega values for the .eor file\n"; |
365 |
chrisfen |
1187 |
for (i=0; i<nMol; i++) { |
366 |
|
|
angleOut << vecParticles[i]->getZangle() << "\n"; |
367 |
|
|
} |
368 |
chrisfen |
1180 |
return; |
369 |
|
|
} |
370 |
|
|
|
371 |
|
|
double Restraints::getVharm(){ |
372 |
|
|
return harmPotent; |
373 |
|
|
} |
374 |
|
|
|