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#include "simError.h" |
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// Basic isotropic thermostating and barostating via the Melchionna |
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// Basic non-isotropic thermostating and barostating via the Melchionna |
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// modification of the Hoover algorithm: |
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// |
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// Melchionna, S., Ciccotti, G., and Holian, B. L., 1993, |
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double Tb[3]; |
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double ji[3]; |
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double rj[3]; |
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double ident[3][3], eta1[3][3], eta2[3][3], hmnew[3][3]; |
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double hm[9]; |
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double vx, vy, vz; |
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double scx, scy, scz; |
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double instaTemp, instaPress, instaVol; |
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double tt2, tb2; |
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double angle; |
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} |
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// Scale the box after all the positions have been moved: |
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// Use a taylor expansion for eta products: Hmat = Hmat . exp(dt * etaMat) |
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// Hmat = Hmat . ( Ident + dt * etaMat + dt^2 * etaMat*etaMat / 2) |
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// Use a taylor expansion for eta products |
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for(i=0; i<3; i++){ |
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for(j=0; j<3; j++){ |
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ident[i][j] = 0.0; |
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eta1[i][j] = eta[3*i+j]; |
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eta2[i][j] = 0.0; |
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for(k=0; k<3; k++){ |
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eta2[i][j] += eta[3*i+k] * eta[3*k+j]; |
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} |
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} |
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ident[i][i] = 1.0; |
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} |
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info->getBoxM(hm); |
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for(i=0; i<3; i++){ |
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for(j=0; j<3; j++){ |
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hmnew[i][j] = 0.0; |
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for(k=0; k<3; k++){ |
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// remember that hmat has transpose ordering for Fortran compat: |
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hmnew[i][j] += hm[3*k+i] * (ident[k][j] |
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+ dt * eta1[k][j] |
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+ 0.5 * dt * dt * eta2[k][j]); |
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} |
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} |
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} |
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for (i = 0; i < 3; i++) { |
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for (j = 0; j < 3; j++) { |
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// remember that hmat has transpose ordering for Fortran compat: |
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hm[3*j + 1] = hmnew[i][j]; |
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} |
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} |
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info->scaleBox(exp(dt*eta)); |
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info->setBoxM(hm); |
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} |
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void NPTi::moveB( void ){ |
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void NPTf::moveB( void ){ |
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int i,j,k; |
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int atomIndex; |
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DirectionalAtom* dAtom; |
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double Tb[3]; |
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double ji[3]; |
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double instaTemp, instaPress, instaVol; |
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double press[9]; |
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double instaTemp, instaVol; |
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double tt2, tb2; |
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double vx, vy, vz; |
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double scx, scy, scz; |
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const double p_convert = 1.63882576e8; |
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tt2 = tauThermostat * tauThermostat; |
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tb2 = tauBarostat * tauBarostat; |
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instaTemp = tStats->getTemperature(); |
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instaPress = tStats->getPressure(); |
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instaVol = tStats->getVolume(); |
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tStats->getPressureTensor(press); |
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for (i=0; i < 9; i++) press[i] *= p_convert; |
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instaVol = tStats->getVolume(); |
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// first evolve chi a half step |
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chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2; |
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eta += dt2 * ( instaVol * (instaPress - targetPressure) / (NkBT*tb2)); |
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eta[0] += dt2 * instaVol * (press[0] - targetPressure) / (NkBT*tb2); |
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eta[1] += dt2 * instaVol * press[1] / (NkBT*tb2); |
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eta[2] += dt2 * instaVol * press[2] / (NkBT*tb2); |
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eta[3] += dt2 * instaVol * press[3] / (NkBT*tb2); |
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eta[4] += dt2 * instaVol * (press[4] - targetPressure) / (NkBT*tb2); |
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eta[5] += dt2 * instaVol * press[5] / (NkBT*tb2); |
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eta[6] += dt2 * instaVol * press[6] / (NkBT*tb2); |
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eta[7] += dt2 * instaVol * press[7] / (NkBT*tb2); |
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eta[8] += dt2 * instaVol * (press[8] - targetPressure) / (NkBT*tb2); |
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for( i=0; i<nAtoms; i++ ){ |
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atomIndex = i * 3; |
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// velocity half step |
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for( j=atomIndex; j<(atomIndex+3); j++ ) |
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for( j=atomIndex; j<(atomIndex+3); j++ ) |
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vel[j] += dt2 * ((frc[j]/atoms[i]->getMass())*eConvert |
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- vel[j]*(chi+eta)); |
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vx = vel[atomIndex]; |
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vy = vel[atomIndex+1]; |
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vz = vel[atomIndex+2]; |
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scx = (chi + eta[0])*vx + eta[1]*vy + eta[2]*vz; |
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scy = eta[3]*vx + (chi + eta[4])*vy + eta[5]*vz; |
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scz = eta[6]*vx + eta[7]*vy + (chi + eta[8])*vz; |
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vx += dt2 * ((frc[atomIndex] /atoms[i]->getMass())*eConvert - scx); |
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vy += dt2 * ((frc[atomIndex+1]/atoms[i]->getMass())*eConvert - scy); |
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vz += dt2 * ((frc[atomIndex+2]/atoms[i]->getMass())*eConvert - scz); |
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vel[atomIndex] = vx; |
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vel[atomIndex+1] = vy; |
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vel[atomIndex+2] = vz; |
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if( atoms[i]->isDirectional() ){ |
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dAtom = (DirectionalAtom *)atoms[i]; |
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} |
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} |
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int NPTi::readyCheck() { |
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int NPTf::readyCheck() { |
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// First check to see if we have a target temperature. |
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// Not having one is fatal. |
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if (!have_target_temp) { |
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sprintf( painCave.errMsg, |
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"NPTi error: You can't use the NPTi integrator\n" |
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"NPTf error: You can't use the NPTf integrator\n" |
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" without a targetTemp!\n" |
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); |
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painCave.isFatal = 1; |
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if (!have_target_pressure) { |
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sprintf( painCave.errMsg, |
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"NPTi error: You can't use the NPTi integrator\n" |
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"NPTf error: You can't use the NPTf integrator\n" |
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" without a targetPressure!\n" |
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); |
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painCave.isFatal = 1; |
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if (!have_tau_thermostat) { |
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sprintf( painCave.errMsg, |
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"NPTi error: If you use the NPTi\n" |
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"NPTf error: If you use the NPTf\n" |
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" integrator, you must set tauThermostat.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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if (!have_tau_barostat) { |
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sprintf( painCave.errMsg, |
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"NPTi error: If you use the NPTi\n" |
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"NPTf error: If you use the NPTf\n" |
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" integrator, you must set tauBarostat.\n"); |
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painCave.isFatal = 1; |
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simError(); |
