本文整理汇总了C++中Globals::getUseIntialExtendedSystemState方法的典型用法代码示例。如果您正苦于以下问题：C++ Globals::getUseIntialExtendedSystemState方法的具体用法？C++ Globals::getUseIntialExtendedSystemState怎么用？C++ Globals::getUseIntialExtendedSystemState使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类Globals的用法示例。
在下文中一共展示了Globals::getUseIntialExtendedSystemState方法的1个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: VelocityVerletIntegrator
NPT::NPT(SimInfo* info) :
VelocityVerletIntegrator(info), etaTolerance(1e-6), chiTolerance(1e-6),
maxIterNum_(4) {
Globals* simParams = info_->getSimParams();
if (!simParams->getUseIntialExtendedSystemState()) {
Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
currSnapshot->setThermostat(make_pair(0.0, 0.0));
currSnapshot->setBarostat(Mat3x3d(0.0));
}
if (!simParams->haveTargetTemp()) {
sprintf(painCave.errMsg, "You can't use the NVT integrator without a targetTemp!\n");
painCave.isFatal = 1;
painCave.severity = OPENMD_ERROR;
simError();
} else {
targetTemp = simParams->getTargetTemp();
}
// We must set tauThermostat
if (!simParams->haveTauThermostat()) {
sprintf(painCave.errMsg, "If you use the constant temperature\n"
"\tintegrator, you must set tauThermostat.\n");
painCave.severity = OPENMD_ERROR;
painCave.isFatal = 1;
simError();
} else {
tauThermostat = simParams->getTauThermostat();
}
if (!simParams->haveTargetPressure()) {
sprintf(painCave.errMsg, "NPT error: You can't use the NPT integrator\n"
" without a targetPressure!\n");
painCave.isFatal = 1;
simError();
} else {
targetPressure = simParams->getTargetPressure();
}
if (!simParams->haveTauBarostat()) {
sprintf(painCave.errMsg,
"If you use the NPT integrator, you must set tauBarostat.\n");
painCave.severity = OPENMD_ERROR;
painCave.isFatal = 1;
simError();
} else {
tauBarostat = simParams->getTauBarostat();
}
tt2 = tauThermostat * tauThermostat;
tb2 = tauBarostat * tauBarostat;
updateSizes();
}