87 |
|
|
88 |
|
double NPTi::calcConservedQuantity(){ |
89 |
|
|
90 |
+ |
chi= currentSnapshot_->getChi(); |
91 |
+ |
integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); |
92 |
+ |
loadEta(); |
93 |
+ |
// We need NkBT a lot, so just set it here: This is the RAW number |
94 |
+ |
// of integrableObjects, so no subtraction or addition of constraints or |
95 |
+ |
// orientational degrees of freedom: |
96 |
+ |
NkBT = info_->getNGlobalIntegrableObjects()*OOPSEConstant::kB *targetTemp; |
97 |
+ |
|
98 |
+ |
// fkBT is used because the thermostat operates on more degrees of freedom |
99 |
+ |
// than the barostat (when there are particles with orientational degrees |
100 |
+ |
// of freedom). |
101 |
+ |
fkBT = info_->getNdf()*OOPSEConstant::kB *targetTemp; |
102 |
+ |
|
103 |
|
double conservedQuantity; |
104 |
|
double Energy; |
105 |
|
double thermostat_kinetic; |
122 |
|
conservedQuantity = Energy + thermostat_kinetic + thermostat_potential + |
123 |
|
barostat_kinetic + barostat_potential; |
124 |
|
|
125 |
+ |
std::cout << "--------------------------------------------------------------" << std::endl; |
126 |
+ |
std::cout << "time: " << currentSnapshot_->getTime() << std:: endl; |
127 |
+ |
std::cout << "chi : " << chi << std::endl; |
128 |
+ |
std::cout << "integralOfChidt : " << integralOfChidt << std::endl; |
129 |
+ |
std::cout << "eta : " << eta << std::endl; |
130 |
+ |
std::cout << "NkBT: " << NkBT << std::endl; |
131 |
+ |
std::cout << "fkBT: " << fkBT << std::endl; |
132 |
+ |
std::cout << "thermostat_kinetic : " << thermostat_kinetic<< std::endl; |
133 |
+ |
std::cout << "thermostat_potential : " << thermostat_potential << std::endl; |
134 |
+ |
std::cout << "barostat_kinetic : " << barostat_kinetic << std::endl; |
135 |
+ |
std::cout << "barostat_potential : " << barostat_potential << std::endl; |
136 |
+ |
std::cout << "Total Energy: " << Energy << std::endl; |
137 |
+ |
std::cout << "Conserved Quantity: " << conservedQuantity <<std::endl; |
138 |
+ |
std::cout << "--------------------------------------------------------------" << std::endl; |
139 |
|
return conservedQuantity; |
140 |
|
} |
141 |
|
|
142 |
|
void NPTi::loadEta() { |
143 |
|
Mat3x3d etaMat = currentSnapshot_->getEta(); |
144 |
|
eta = etaMat(0,0); |
145 |
< |
if (fabs(etaMat(1,1) - eta) >= oopse::epsilon || fabs(etaMat(1,1) - eta) >= oopse::epsilon || etaMat.isDiagonal()) { |
145 |
> |
if (fabs(etaMat(1,1) - eta) >= oopse::epsilon || fabs(etaMat(1,1) - eta) >= oopse::epsilon || !etaMat.isDiagonal()) { |
146 |
|
sprintf( painCave.errMsg, |
147 |
|
"NPTi error: the diagonal elements of are eta matrix is not same or etaMat is not a diagonal matrix"); |
148 |
|
painCave.isFatal = 1; |