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#include <cmath> |
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#include <math.h> |
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#include "Atom.hpp" |
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#include "SRI.hpp" |
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#include "AbstractClasses.hpp" |
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#include "Thermo.hpp" |
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#include "ReadWrite.hpp" |
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#include "Integrator.hpp" |
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#include "simError.h" |
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#include "simError.h" |
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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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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// Molec. Phys., 78, 533. |
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// Molec. Phys., 78, 533. |
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// |
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// and |
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// |
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// |
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// Hoover, W. G., 1986, Phys. Rev. A, 34, 2499. |
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template<typename T> NPTf<T>::NPTf ( SimInfo *theInfo, ForceFields* the_ff): |
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T( theInfo, the_ff ) |
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{ |
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int i, j; |
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chi = 0.0; |
32 |
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integralOfChidt = 0.0; |
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GenericData* data; |
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DoubleArrayData * etaValue; |
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vector<double> etaArray; |
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int i,j; |
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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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for(i = 0; i < 3; i++){ |
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for (j = 0; j < 3; j++){ |
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|
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eta[i][j] = 0.0; |
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oldEta[i][j] = 0.0; |
40 |
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} |
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} |
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|
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have_tau_thermostat = 0; |
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have_tau_barostat = 0; |
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have_target_temp = 0; |
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have_target_pressure = 0; |
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|
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have_chi_tolerance = 0; |
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have_eta_tolerance = 0; |
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have_pos_iter_tolerance = 0; |
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if( theInfo->useInitXSstate ){ |
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// retrieve eta array from simInfo if it exists |
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data = info->getProperty(ETAVALUE_ID); |
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if(data){ |
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etaValue = dynamic_cast<DoubleArrayData*>(data); |
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|
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if(etaValue){ |
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etaArray = etaValue->getData(); |
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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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eta[i][j] = etaArray[3*i+j]; |
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oldEta[i][j] = eta[i][j]; |
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} |
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} |
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} |
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} |
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} |
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|
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oldPos = new double[3*nAtoms]; |
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oldVel = new double[3*nAtoms]; |
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oldJi = new double[3*nAtoms]; |
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#ifdef IS_MPI |
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Nparticles = mpiSim->getTotAtoms(); |
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#else |
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Nparticles = theInfo->n_atoms; |
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#endif |
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|
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} |
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|
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template<typename T> NPTf<T>::~NPTf() { |
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delete[] oldPos; |
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delete[] oldVel; |
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delete[] oldJi; |
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|
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// empty for now |
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} |
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|
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template<typename T> void NPTf<T>::moveA() { |
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template<typename T> void NPTf<T>::resetIntegrator() { |
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|
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// new version of NPTf |
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int i, j, k; |
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DirectionalAtom* dAtom; |
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double Tb[3], ji[3]; |
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double A[3][3], I[3][3]; |
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double angle, mass; |
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double vel[3], pos[3], frc[3]; |
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int i, j; |
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|
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double rj[3]; |
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double instaTemp, instaPress, instaVol; |
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double tt2, tb2; |
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double sc[3]; |
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double eta2ij; |
78 |
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double press[3][3], vScale[3][3], hm[3][3], hmnew[3][3], scaleMat[3][3]; |
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double bigScale, smallScale, offDiagMax; |
80 |
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double COM[3]; |
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for(i = 0; i < 3; i++) |
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for (j = 0; j < 3; j++) |
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eta[i][j] = 0.0; |
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|
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tt2 = tauThermostat * tauThermostat; |
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tb2 = tauBarostat * tauBarostat; |
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T::resetIntegrator(); |
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} |
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|
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instaTemp = tStats->getTemperature(); |
86 |
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tStats->getPressureTensor(press); |
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instaVol = tStats->getVolume(); |
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|
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tStats->getCOM(COM); |
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template<typename T> void NPTf<T>::evolveEtaA() { |
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|
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//calculate scale factor of veloity |
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for (i = 0; i < 3; i++ ) { |
85 |
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for (j = 0; j < 3; j++ ) { |
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vScale[i][j] = eta[i][j]; |
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|
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if (i == j) { |
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vScale[i][j] += chi; |
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} |
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int i, j; |
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|
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for(i = 0; i < 3; i ++){ |
86 |
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for(j = 0; j < 3; j++){ |
87 |
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if( i == j) |
88 |
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eta[i][j] += dt2 * instaVol * |
89 |
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(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
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else |
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eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2); |
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} |
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} |
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|
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//evolve velocity half step |
103 |
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for( i=0; i<nAtoms; i++ ){ |
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|
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atoms[i]->getVel( vel ); |
96 |
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atoms[i]->getFrc( frc ); |
95 |
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for(i = 0; i < 3; i++) |
96 |
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for (j = 0; j < 3; j++) |
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oldEta[i][j] = eta[i][j]; |
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} |
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|
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mass = atoms[i]->getMass(); |
109 |
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|
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info->matVecMul3( vScale, vel, sc ); |
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template<typename T> void NPTf<T>::evolveEtaB() { |
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|
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for (j=0; j < 3; j++) { |
113 |
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// velocity half step |
114 |
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vel[j] += dt2 * ((frc[j] / mass) * eConvert - sc[j]); |
115 |
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} |
102 |
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int i,j; |
103 |
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|
104 |
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atoms[i]->setVel( vel ); |
105 |
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|
106 |
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if( atoms[i]->isDirectional() ){ |
104 |
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for(i = 0; i < 3; i++) |
105 |
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for (j = 0; j < 3; j++) |
106 |
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prevEta[i][j] = eta[i][j]; |
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|
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dAtom = (DirectionalAtom *)atoms[i]; |
108 |
> |
for(i = 0; i < 3; i ++){ |
109 |
> |
for(j = 0; j < 3; j++){ |
110 |
> |
if( i == j) { |
111 |
> |
eta[i][j] = oldEta[i][j] + dt2 * instaVol * |
112 |
> |
(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
113 |
> |
} else { |
114 |
> |
eta[i][j] = oldEta[i][j] + dt2 * instaVol * press[i][j] / (NkBT*tb2); |
115 |
> |
} |
116 |
> |
} |
117 |
> |
} |
118 |
> |
} |
119 |
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|
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// get and convert the torque to body frame |
121 |
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|
125 |
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dAtom->getTrq( Tb ); |
126 |
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dAtom->lab2Body( Tb ); |
127 |
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|
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// get the angular momentum, and propagate a half step |
120 |
> |
template<typename T> void NPTf<T>::calcVelScale(void){ |
121 |
> |
int i,j; |
122 |
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|
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dAtom->getJ( ji ); |
123 |
> |
for (i = 0; i < 3; i++ ) { |
124 |
> |
for (j = 0; j < 3; j++ ) { |
125 |
> |
vScale[i][j] = eta[i][j]; |
126 |
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|
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< |
for (j=0; j < 3; j++) |
128 |
< |
ji[j] += dt2 * (Tb[j] * eConvert - ji[j]*chi); |
129 |
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|
130 |
< |
// use the angular velocities to propagate the rotation matrix a |
136 |
< |
// full time step |
137 |
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|
138 |
< |
dAtom->getA(A); |
139 |
< |
dAtom->getI(I); |
140 |
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|
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// rotate about the x-axis |
142 |
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angle = dt2 * ji[0] / I[0][0]; |
143 |
< |
this->rotate( 1, 2, angle, ji, A ); |
144 |
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|
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// rotate about the y-axis |
146 |
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angle = dt2 * ji[1] / I[1][1]; |
147 |
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this->rotate( 2, 0, angle, ji, A ); |
148 |
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|
149 |
< |
// rotate about the z-axis |
150 |
< |
angle = dt * ji[2] / I[2][2]; |
151 |
< |
this->rotate( 0, 1, angle, ji, A); |
152 |
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|
153 |
< |
// rotate about the y-axis |
154 |
< |
angle = dt2 * ji[1] / I[1][1]; |
155 |
< |
this->rotate( 2, 0, angle, ji, A ); |
156 |
< |
|
157 |
< |
// rotate about the x-axis |
158 |
< |
angle = dt2 * ji[0] / I[0][0]; |
159 |
< |
this->rotate( 1, 2, angle, ji, A ); |
160 |
< |
|
161 |
< |
dAtom->setJ( ji ); |
162 |
< |
dAtom->setA( A ); |
163 |
< |
} |
127 |
> |
if (i == j) { |
128 |
> |
vScale[i][j] += chi; |
129 |
> |
} |
130 |
> |
} |
131 |
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} |
132 |
+ |
} |
133 |
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|
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// advance chi half step |
135 |
< |
chi += dt2 * ( instaTemp / targetTemp - 1.0) / tt2; |
134 |
> |
template<typename T> void NPTf<T>::getVelScaleA(double sc[3], double vel[3]) { |
135 |
> |
|
136 |
> |
info->matVecMul3( vScale, vel, sc ); |
137 |
> |
} |
138 |
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|
139 |
< |
// calculate the integral of chidt |
140 |
< |
integralOfChidt += dt2*chi; |
139 |
> |
template<typename T> void NPTf<T>::getVelScaleB(double sc[3], int index ){ |
140 |
> |
int j; |
141 |
> |
double myVel[3]; |
142 |
> |
double vScale[3][3]; |
143 |
|
|
144 |
< |
// advance eta half step |
144 |
> |
for (j = 0; j < 3; j++) |
145 |
> |
myVel[j] = oldVel[3*index + j]; |
146 |
|
|
147 |
< |
for(i = 0; i < 3; i ++) |
148 |
< |
for(j = 0; j < 3; j++){ |
176 |
< |
if( i == j) |
177 |
< |
eta[i][j] += dt2 * instaVol * |
178 |
< |
(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
179 |
< |
else |
180 |
< |
eta[i][j] += dt2 * instaVol * press[i][j] / (NkBT*tb2); |
181 |
< |
} |
182 |
< |
|
183 |
< |
//save the old positions |
184 |
< |
for(i = 0; i < nAtoms; i++){ |
185 |
< |
atoms[i]->getPos(pos); |
186 |
< |
for(j = 0; j < 3; j++) |
187 |
< |
oldPos[i*3 + j] = pos[j]; |
188 |
< |
} |
189 |
< |
|
190 |
< |
//the first estimation of r(t+dt) is equal to r(t) |
191 |
< |
|
192 |
< |
for(k = 0; k < 4; k ++){ |
147 |
> |
info->matVecMul3( vScale, myVel, sc ); |
148 |
> |
} |
149 |
|
|
150 |
< |
for(i =0 ; i < nAtoms; i++){ |
150 |
> |
template<typename T> void NPTf<T>::getPosScale(double pos[3], double COM[3], |
151 |
> |
int index, double sc[3]){ |
152 |
> |
int j; |
153 |
> |
double rj[3]; |
154 |
|
|
155 |
< |
atoms[i]->getVel(vel); |
156 |
< |
atoms[i]->getPos(pos); |
155 |
> |
for(j=0; j<3; j++) |
156 |
> |
rj[j] = ( oldPos[index*3+j] + pos[j]) / 2.0 - COM[j]; |
157 |
|
|
158 |
< |
for(j = 0; j < 3; j++) |
159 |
< |
rj[j] = (oldPos[i*3 + j] + pos[j])/2 - COM[j]; |
201 |
< |
|
202 |
< |
info->matVecMul3( eta, rj, sc ); |
203 |
< |
|
204 |
< |
for(j = 0; j < 3; j++) |
205 |
< |
pos[j] = oldPos[i*3 + j] + dt*(vel[j] + sc[j]); |
158 |
> |
info->matVecMul3( eta, rj, sc ); |
159 |
> |
} |
160 |
|
|
161 |
< |
atoms[i]->setPos( pos ); |
161 |
> |
template<typename T> void NPTf<T>::scaleSimBox( void ){ |
162 |
|
|
163 |
< |
} |
163 |
> |
int i,j,k; |
164 |
> |
double scaleMat[3][3]; |
165 |
> |
double eta2ij; |
166 |
> |
double bigScale, smallScale, offDiagMax; |
167 |
> |
double hm[3][3], hmnew[3][3]; |
168 |
|
|
211 |
– |
if (nConstrained) { |
212 |
– |
constrainA(); |
213 |
– |
} |
214 |
– |
} |
169 |
|
|
170 |
< |
|
170 |
> |
|
171 |
|
// Scale the box after all the positions have been moved: |
172 |
< |
|
172 |
> |
|
173 |
|
// Use a taylor expansion for eta products: Hmat = Hmat . exp(dt * etaMat) |
174 |
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// Hmat = Hmat . ( Ident + dt * etaMat + dt^2 * etaMat*etaMat / 2) |
175 |
< |
|
175 |
> |
|
176 |
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bigScale = 1.0; |
177 |
|
smallScale = 1.0; |
178 |
|
offDiagMax = 0.0; |
179 |
< |
|
179 |
> |
|
180 |
|
for(i=0; i<3; i++){ |
181 |
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for(j=0; j<3; j++){ |
182 |
< |
|
182 |
> |
|
183 |
|
// Calculate the matrix Product of the eta array (we only need |
184 |
|
// the ij element right now): |
185 |
< |
|
185 |
> |
|
186 |
|
eta2ij = 0.0; |
187 |
|
for(k=0; k<3; k++){ |
188 |
|
eta2ij += eta[i][k] * eta[k][j]; |
189 |
|
} |
190 |
< |
|
190 |
> |
|
191 |
|
scaleMat[i][j] = 0.0; |
192 |
|
// identity matrix (see above): |
193 |
|
if (i == j) scaleMat[i][j] = 1.0; |
195 |
|
scaleMat[i][j] += dt*eta[i][j] + 0.5*dt*dt*eta2ij; |
196 |
|
|
197 |
|
if (i != j) |
198 |
< |
if (fabs(scaleMat[i][j]) > offDiagMax) |
198 |
> |
if (fabs(scaleMat[i][j]) > offDiagMax) |
199 |
|
offDiagMax = fabs(scaleMat[i][j]); |
200 |
|
} |
201 |
|
|
202 |
|
if (scaleMat[i][i] > bigScale) bigScale = scaleMat[i][i]; |
203 |
|
if (scaleMat[i][i] < smallScale) smallScale = scaleMat[i][i]; |
204 |
|
} |
205 |
< |
|
206 |
< |
if ((bigScale > 1.1) || (smallScale < 0.9)) { |
205 |
> |
|
206 |
> |
if ((bigScale > 1.01) || (smallScale < 0.99)) { |
207 |
|
sprintf( painCave.errMsg, |
208 |
< |
"NPTf error: Attempting a Box scaling of more than 10 percent.\n" |
208 |
> |
"NPTf error: Attempting a Box scaling of more than 1 percent.\n" |
209 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
210 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
211 |
|
" [%lf\t%lf\t%lf]\n" |
215 |
|
scaleMat[2][0],scaleMat[2][1],scaleMat[2][2]); |
216 |
|
painCave.isFatal = 1; |
217 |
|
simError(); |
218 |
< |
} else if (offDiagMax > 0.1) { |
218 |
> |
} else if (offDiagMax > 0.01) { |
219 |
|
sprintf( painCave.errMsg, |
220 |
< |
"NPTf error: Attempting an off-diagonal Box scaling of more than 10 percent.\n" |
220 |
> |
"NPTf error: Attempting an off-diagonal Box scaling of more than 1 percent.\n" |
221 |
|
" Check your tauBarostat, as it is probably too small!\n\n" |
222 |
|
" scaleMat = [%lf\t%lf\t%lf]\n" |
223 |
|
" [%lf\t%lf\t%lf]\n" |
232 |
|
info->matMul3(hm, scaleMat, hmnew); |
233 |
|
info->setBoxM(hmnew); |
234 |
|
} |
281 |
– |
|
235 |
|
} |
236 |
|
|
237 |
< |
template<typename T> void NPTf<T>::moveB( void ){ |
237 |
> |
template<typename T> bool NPTf<T>::etaConverged() { |
238 |
> |
int i; |
239 |
> |
double diffEta, sumEta; |
240 |
|
|
241 |
< |
//new version of NPTf |
287 |
< |
int i, j, k; |
288 |
< |
DirectionalAtom* dAtom; |
289 |
< |
double Tb[3], ji[3]; |
290 |
< |
double vel[3], myVel[3], frc[3]; |
291 |
< |
double mass; |
292 |
< |
|
293 |
< |
double instaTemp, instaPress, instaVol; |
294 |
< |
double tt2, tb2; |
295 |
< |
double sc[3]; |
296 |
< |
double press[3][3], vScale[3][3]; |
297 |
< |
double oldChi, prevChi; |
298 |
< |
double oldEta[3][3], prevEta[3][3], diffEta; |
299 |
< |
|
300 |
< |
tt2 = tauThermostat * tauThermostat; |
301 |
< |
tb2 = tauBarostat * tauBarostat; |
302 |
< |
|
303 |
< |
// Set things up for the iteration: |
304 |
< |
|
305 |
< |
oldChi = chi; |
306 |
< |
|
241 |
> |
sumEta = 0; |
242 |
|
for(i = 0; i < 3; i++) |
243 |
< |
for(j = 0; j < 3; j++) |
309 |
< |
oldEta[i][j] = eta[i][j]; |
243 |
> |
sumEta += pow(prevEta[i][i] - eta[i][i], 2); |
244 |
|
|
245 |
< |
for( i=0; i<nAtoms; i++ ){ |
245 |
> |
diffEta = sqrt( sumEta / 3.0 ); |
246 |
|
|
247 |
< |
atoms[i]->getVel( vel ); |
314 |
< |
|
315 |
< |
for (j=0; j < 3; j++) |
316 |
< |
oldVel[3*i + j] = vel[j]; |
317 |
< |
|
318 |
< |
if( atoms[i]->isDirectional() ){ |
319 |
< |
|
320 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
321 |
< |
|
322 |
< |
dAtom->getJ( ji ); |
323 |
< |
|
324 |
< |
for (j=0; j < 3; j++) |
325 |
< |
oldJi[3*i + j] = ji[j]; |
326 |
< |
|
327 |
< |
} |
328 |
< |
} |
329 |
< |
|
330 |
< |
// do the iteration: |
331 |
< |
|
332 |
< |
instaVol = tStats->getVolume(); |
333 |
< |
|
334 |
< |
for (k=0; k < 4; k++) { |
335 |
< |
|
336 |
< |
instaTemp = tStats->getTemperature(); |
337 |
< |
tStats->getPressureTensor(press); |
338 |
< |
|
339 |
< |
// evolve chi another half step using the temperature at t + dt/2 |
340 |
< |
|
341 |
< |
prevChi = chi; |
342 |
< |
chi = oldChi + dt2 * ( instaTemp / targetTemp - 1.0) / tt2; |
343 |
< |
|
344 |
< |
for(i = 0; i < 3; i++) |
345 |
< |
for(j = 0; j < 3; j++) |
346 |
< |
prevEta[i][j] = eta[i][j]; |
347 |
< |
|
348 |
< |
//advance eta half step and calculate scale factor for velocity |
349 |
< |
|
350 |
< |
for(i = 0; i < 3; i ++) |
351 |
< |
for(j = 0; j < 3; j++){ |
352 |
< |
if( i == j) { |
353 |
< |
eta[i][j] = oldEta[i][j] + dt2 * instaVol * |
354 |
< |
(press[i][j] - targetPressure/p_convert) / (NkBT*tb2); |
355 |
< |
vScale[i][j] = eta[i][j] + chi; |
356 |
< |
} else { |
357 |
< |
eta[i][j] = oldEta[i][j] + dt2 * instaVol * press[i][j] / (NkBT*tb2); |
358 |
< |
vScale[i][j] = eta[i][j]; |
359 |
< |
} |
360 |
< |
} |
361 |
< |
|
362 |
< |
for( i=0; i<nAtoms; i++ ){ |
363 |
< |
|
364 |
< |
atoms[i]->getFrc( frc ); |
365 |
< |
atoms[i]->getVel(vel); |
366 |
< |
|
367 |
< |
mass = atoms[i]->getMass(); |
368 |
< |
|
369 |
< |
for (j = 0; j < 3; j++) |
370 |
< |
myVel[j] = oldVel[3*i + j]; |
371 |
< |
|
372 |
< |
info->matVecMul3( vScale, myVel, sc ); |
373 |
< |
|
374 |
< |
// velocity half step |
375 |
< |
for (j=0; j < 3; j++) { |
376 |
< |
// velocity half step (use chi from previous step here): |
377 |
< |
vel[j] = oldVel[3*i+j] + dt2 * ((frc[j] / mass) * eConvert - sc[j]); |
378 |
< |
} |
379 |
< |
|
380 |
< |
atoms[i]->setVel( vel ); |
381 |
< |
|
382 |
< |
if( atoms[i]->isDirectional() ){ |
383 |
< |
|
384 |
< |
dAtom = (DirectionalAtom *)atoms[i]; |
385 |
< |
|
386 |
< |
// get and convert the torque to body frame |
387 |
< |
|
388 |
< |
dAtom->getTrq( Tb ); |
389 |
< |
dAtom->lab2Body( Tb ); |
390 |
< |
|
391 |
< |
for (j=0; j < 3; j++) |
392 |
< |
ji[j] = oldJi[3*i + j] + dt2 * (Tb[j] * eConvert - oldJi[3*i+j]*chi); |
393 |
< |
|
394 |
< |
dAtom->setJ( ji ); |
395 |
< |
} |
396 |
< |
} |
397 |
< |
|
398 |
< |
if (nConstrained) { |
399 |
< |
constrainB(); |
400 |
< |
} |
401 |
< |
|
402 |
< |
diffEta = 0; |
403 |
< |
for(i = 0; i < 3; i++) |
404 |
< |
diffEta += pow(prevEta[i][i] - eta[i][i], 2); |
405 |
< |
|
406 |
< |
if (fabs(prevChi - chi) <= chiTolerance && sqrt(diffEta / 3) <= etaTolerance) |
407 |
< |
break; |
408 |
< |
} |
409 |
< |
|
410 |
< |
//calculate integral of chidt |
411 |
< |
integralOfChidt += dt2*chi; |
412 |
< |
|
247 |
> |
return ( diffEta <= etaTolerance ); |
248 |
|
} |
249 |
|
|
415 |
– |
template<typename T> void NPTf<T>::resetIntegrator() { |
416 |
– |
int i,j; |
417 |
– |
|
418 |
– |
chi = 0.0; |
419 |
– |
|
420 |
– |
for(i = 0; i < 3; i++) |
421 |
– |
for (j = 0; j < 3; j++) |
422 |
– |
eta[i][j] = 0.0; |
423 |
– |
|
424 |
– |
} |
425 |
– |
|
426 |
– |
template<typename T> int NPTf<T>::readyCheck() { |
427 |
– |
|
428 |
– |
//check parent's readyCheck() first |
429 |
– |
if (T::readyCheck() == -1) |
430 |
– |
return -1; |
431 |
– |
|
432 |
– |
// First check to see if we have a target temperature. |
433 |
– |
// Not having one is fatal. |
434 |
– |
|
435 |
– |
if (!have_target_temp) { |
436 |
– |
sprintf( painCave.errMsg, |
437 |
– |
"NPTf error: You can't use the NPTf integrator\n" |
438 |
– |
" without a targetTemp!\n" |
439 |
– |
); |
440 |
– |
painCave.isFatal = 1; |
441 |
– |
simError(); |
442 |
– |
return -1; |
443 |
– |
} |
444 |
– |
|
445 |
– |
if (!have_target_pressure) { |
446 |
– |
sprintf( painCave.errMsg, |
447 |
– |
"NPTf error: You can't use the NPTf integrator\n" |
448 |
– |
" without a targetPressure!\n" |
449 |
– |
); |
450 |
– |
painCave.isFatal = 1; |
451 |
– |
simError(); |
452 |
– |
return -1; |
453 |
– |
} |
454 |
– |
|
455 |
– |
// We must set tauThermostat. |
456 |
– |
|
457 |
– |
if (!have_tau_thermostat) { |
458 |
– |
sprintf( painCave.errMsg, |
459 |
– |
"NPTf error: If you use the NPTf\n" |
460 |
– |
" integrator, you must set tauThermostat.\n"); |
461 |
– |
painCave.isFatal = 1; |
462 |
– |
simError(); |
463 |
– |
return -1; |
464 |
– |
} |
465 |
– |
|
466 |
– |
// We must set tauBarostat. |
467 |
– |
|
468 |
– |
if (!have_tau_barostat) { |
469 |
– |
sprintf( painCave.errMsg, |
470 |
– |
"NPTf error: If you use the NPTf\n" |
471 |
– |
" integrator, you must set tauBarostat.\n"); |
472 |
– |
painCave.isFatal = 1; |
473 |
– |
simError(); |
474 |
– |
return -1; |
475 |
– |
} |
476 |
– |
|
477 |
– |
|
478 |
– |
// We need NkBT a lot, so just set it here: This is the RAW number |
479 |
– |
// of particles, so no subtraction or addition of constraints or |
480 |
– |
// orientational degrees of freedom: |
481 |
– |
|
482 |
– |
NkBT = (double)Nparticles * kB * targetTemp; |
483 |
– |
|
484 |
– |
// fkBT is used because the thermostat operates on more degrees of freedom |
485 |
– |
// than the barostat (when there are particles with orientational degrees |
486 |
– |
// of freedom). ndf = 3 * (n_atoms + n_oriented -1) - n_constraint - nZcons |
487 |
– |
|
488 |
– |
fkBT = (double)info->ndf * kB * targetTemp; |
489 |
– |
|
490 |
– |
return 1; |
491 |
– |
} |
492 |
– |
|
250 |
|
template<typename T> double NPTf<T>::getConservedQuantity(void){ |
251 |
|
|
252 |
|
double conservedQuantity; |
253 |
< |
double Energy; |
253 |
> |
double totalEnergy; |
254 |
|
double thermostat_kinetic; |
255 |
|
double thermostat_potential; |
256 |
|
double barostat_kinetic; |
258 |
|
double trEta; |
259 |
|
double a[3][3], b[3][3]; |
260 |
|
|
261 |
< |
Energy = tStats->getTotalE(); |
261 |
> |
totalEnergy = tStats->getTotalE(); |
262 |
|
|
263 |
< |
thermostat_kinetic = fkBT* tauThermostat * tauThermostat * chi * chi / |
263 |
> |
thermostat_kinetic = fkBT * tt2 * chi * chi / |
264 |
|
(2.0 * eConvert); |
265 |
|
|
266 |
|
thermostat_potential = fkBT* integralOfChidt / eConvert; |
269 |
|
info->matMul3(a, eta, b); |
270 |
|
trEta = info->matTrace3(b); |
271 |
|
|
272 |
< |
barostat_kinetic = NkBT * tauBarostat * tauBarostat * trEta / |
272 |
> |
barostat_kinetic = NkBT * tb2 * trEta / |
273 |
|
(2.0 * eConvert); |
274 |
< |
|
275 |
< |
barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |
274 |
> |
|
275 |
> |
barostat_potential = (targetPressure * tStats->getVolume() / p_convert) / |
276 |
|
eConvert; |
277 |
|
|
278 |
< |
conservedQuantity = Energy + thermostat_kinetic + thermostat_potential + |
278 |
> |
conservedQuantity = totalEnergy + thermostat_kinetic + thermostat_potential + |
279 |
|
barostat_kinetic + barostat_potential; |
523 |
– |
|
524 |
– |
cout.width(8); |
525 |
– |
cout.precision(8); |
280 |
|
|
281 |
< |
cerr << info->getTime() << "\t" << Energy << "\t" << thermostat_kinetic << |
528 |
< |
"\t" << thermostat_potential << "\t" << barostat_kinetic << |
529 |
< |
"\t" << barostat_potential << "\t" << conservedQuantity << endl; |
281 |
> |
return conservedQuantity; |
282 |
|
|
531 |
– |
return conservedQuantity; |
283 |
|
} |
284 |
+ |
|
285 |
+ |
template<typename T> string NPTf<T>::getAdditionalParameters(void){ |
286 |
+ |
string parameters; |
287 |
+ |
const int BUFFERSIZE = 2000; // size of the read buffer |
288 |
+ |
char buffer[BUFFERSIZE]; |
289 |
+ |
|
290 |
+ |
sprintf(buffer,"\t%G\t%G;", chi, integralOfChidt); |
291 |
+ |
parameters += buffer; |
292 |
+ |
|
293 |
+ |
for(int i = 0; i < 3; i++){ |
294 |
+ |
sprintf(buffer,"\t%G\t%G\t%G;", eta[i][0], eta[i][1], eta[i][2]); |
295 |
+ |
parameters += buffer; |
296 |
+ |
} |
297 |
+ |
|
298 |
+ |
return parameters; |
299 |
+ |
|
300 |
+ |
} |