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Merge pull request #326 from ls1mardyn/maxCheck_input
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Improvements of MaxCheck plugin
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@HomesGH
HomesGH authored Jun 18, 2024
2 parents b5a132e + 1107a69 commit 31f3059
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Showing 2 changed files with 53 additions and 47 deletions.
93 changes: 49 additions & 44 deletions src/plugins/MaxCheck.cpp
View file
Original file line number Diff line number Diff line change
Expand Up @@ -69,12 +69,9 @@ void MaxCheck::readXML(XMLfileUnits& xmlconfig) {
uint32_t numTargets = 0;
XMLfile::Query query = xmlconfig.query("targets/target");
numTargets = query.card();
Log::global_log->info() << "[MaxCheck] Number of component targets: "
<< numTargets << std::endl;
Log::global_log->info() << "[MaxCheck] Number of component targets: " << numTargets << std::endl;
if (numTargets < 1) {
Log::global_log->warning()
<< "[MaxCheck] No target parameters specified. Program exit ..."
<< std::endl;
Log::global_log->warning() << "[MaxCheck] No target parameters specified. Program exit ..." << std::endl;
Simulation::exit(-1);
}
std::string oldpath = xmlconfig.getcurrentnodepath();
Expand All @@ -86,35 +83,47 @@ void MaxCheck::readXML(XMLfileUnits& xmlconfig) {
MaxVals mv;
xmlconfig.getNodeValue("@cid", cid_ub);

mv.F = mv.F2 = 0.;
mv.v = mv.v2 = 0.;
mv.M = mv.M2 = 0.;
mv.L = mv.L2 = 0.;
// These values are later checked if >=0 --> do nothing if quantity not specified
mv.F = mv.F2 = -1.;
mv.v = mv.v2 = -1.;
mv.M = mv.M2 = -1.;
mv.L = mv.L2 = -1.;
mv.method = MCM_UNKNOWN;

xmlconfig.getNodeValue("@method", mv.method);
Log::global_log->info() << "[MaxCheck] Method(cid=" << cid_ub << "): "
<< mv.method << std::endl;
Log::global_log->info() << "[MaxCheck] Method(cid=" << cid_ub << "): " << mv.method << std::endl;

xmlconfig.getNodeValue("Fmax", mv.F);
Log::global_log->info() << "[MaxCheck] Fmax(cid=" << cid_ub << "): " << mv.F
<< std::endl;
mv.F2 = mv.F * mv.F;
if (mv.F < 0.) {
Log::global_log->info() << "[MaxCheck] Fmax(cid=" << cid_ub << ") not set" << std::endl;
} else {
Log::global_log->info() << "[MaxCheck] Fmax(cid=" << cid_ub << "): " << mv.F << std::endl;
mv.F2 = mv.F * mv.F;
}

xmlconfig.getNodeValue("vmax", mv.v);
Log::global_log->info() << "[MaxCheck] vmax(cid=" << cid_ub << "): " << mv.v
<< std::endl;
mv.v2 = mv.v * mv.v;
if (mv.v < 0.) {
Log::global_log->info() << "[MaxCheck] vmax(cid=" << cid_ub << ") not set" << std::endl;
} else {
Log::global_log->info() << "[MaxCheck] vmax(cid=" << cid_ub << "): " << mv.v << std::endl;
mv.v2 = mv.v * mv.v;
}

xmlconfig.getNodeValue("Mmax", mv.M);
Log::global_log->info() << "[MaxCheck] Mmax(cid=" << cid_ub << "): " << mv.M
<< std::endl;
mv.M2 = mv.M * mv.M;
if (mv.M < 0.) {
Log::global_log->info() << "[MaxCheck] Mmax(cid=" << cid_ub << ") not set" << std::endl;
} else {
Log::global_log->info() << "[MaxCheck] Mmax(cid=" << cid_ub << "): " << mv.M << std::endl;
mv.M2 = mv.M * mv.M;
}

xmlconfig.getNodeValue("Lmax", mv.L);
Log::global_log->info() << "[MaxCheck] Lmax(cid=" << cid_ub << "): " << mv.L
<< std::endl;
mv.L2 = mv.L * mv.L;
if (mv.L < 0.) {
Log::global_log->info() << "[MaxCheck] Lmax(cid=" << cid_ub << ") not set" << std::endl;
} else {
Log::global_log->info() << "[MaxCheck] Lmax(cid=" << cid_ub << "): " << mv.L << std::endl;
mv.L2 = mv.L * mv.L;
}

_maxVals[cid_ub] = mv;
} // loop over 'targets/target' nodes
Expand All @@ -126,9 +135,9 @@ void MaxCheck::beforeEventNewTimestep(
unsigned long simstep
)
{
if (simstep < _control.start || simstep > _control.stop
|| simstep % _control.freq != 0)
if (simstep < _control.start || simstep > _control.stop || simstep % _control.freq != 0) {
return;
}
this->checkMaxVals(particleContainer, domainDecomp, simstep);
}

Expand All @@ -137,9 +146,9 @@ void MaxCheck::afterForces(
unsigned long simstep
)
{
if (simstep < _control.start || simstep > _control.stop
|| simstep % _control.freq != 0)
if (simstep < _control.start || simstep > _control.stop || simstep % _control.freq != 0) {
return;
}
this->checkMaxVals(particleContainer, domainDecomp, simstep);
}

Expand Down Expand Up @@ -188,65 +197,61 @@ void MaxCheck::checkMaxVals(ParticleContainer* particleContainer,
MaxVals &mv = _maxVals[cid_ub];

if (MCM_LIMIT_TO_MAX_VALUE == mv.method) {
if (mv.F > 0. && absVals.F2 > mv.F2) {
if (mv.F >= 0. && absVals.F2 > mv.F2) {
double Fabs = sqrt(absVals.F2);
double scale = mv.F / Fabs;
it->scale_F(scale);
}

if (mv.v > 0. && absVals.v2 > mv.v2) {
if (mv.v >= 0. && absVals.v2 > mv.v2) {
double vabs = sqrt(absVals.v2);
double scale = mv.v / vabs;
it->scale_v(scale);
}

if (mv.M > 0. && absVals.M2 > mv.M2) {
if (mv.M >= 0. && absVals.M2 > mv.M2) {
double Mabs = sqrt(absVals.M2);
double scale = mv.M / Mabs;
it->scale_M(scale);
}

if (mv.L > 0. && absVals.L2 > mv.L2) {
if (mv.L >= 0. && absVals.L2 > mv.L2) {
double Labs = sqrt(absVals.L2);
double scale = mv.L / Labs;
it->scale_D(scale);
}
} else if (MCM_LIMIT_TO_MAX_VALUE_OVERLAPS == mv.method) {
if (mv.F > 0. && absVals.F2 > mv.F2) {
if (mv.F >= 0. && absVals.F2 > mv.F2) {
double Fabs = sqrt(absVals.F2);
double scale = mv.F / Fabs;
it->scale_F(scale);

if (mv.v > 0. && absVals.v2 > mv.v2) {
if (mv.v >= 0. && absVals.v2 > mv.v2) {
double vabs = sqrt(absVals.v2);
scale = mv.v / vabs;
it->scale_v(scale);
}
}
if (mv.M > 0. && absVals.M2 > mv.M2) {
if (mv.M >= 0. && absVals.M2 > mv.M2) {
double Mabs = sqrt(absVals.M2);
double scale = mv.M / Mabs;
it->scale_M(scale);

if (mv.L > 0. && absVals.L2 > mv.L2) {
if (mv.L >= 0. && absVals.L2 > mv.L2) {
double Labs = sqrt(absVals.L2);
scale = mv.L / Labs;
it->scale_D(scale);
}
}
} else if (MCM_DELETE_PARTICLES == mv.method) {
if ( (mv.F > 0. && absVals.F2 > mv.F2) || (mv.v > 0. && absVals.v2 > mv.v2) || (mv.M > 0. && absVals.M2 > mv.M2) || (mv.L > 0. && absVals.L2 > mv.L2) )
if ( (mv.F >= 0. && absVals.F2 > mv.F2) ||
(mv.v >= 0. && absVals.v2 > mv.v2) ||
(mv.M >= 0. && absVals.M2 > mv.M2) ||
(mv.L >= 0. && absVals.L2 > mv.L2) ) {
particleContainer->deleteMolecule(it, false);
// _deletions.push_back(&(*it));
}
}
}

// // perform deletions
// for(auto it:_deletions) {
// particleContainer->deleteMolecule(*it, true);
// _deletions.pop_back();
// }

} // end pragma omp parallel
}

Expand Down
7 changes: 4 additions & 3 deletions src/plugins/MaxCheck.h
View file
Original file line number Diff line number Diff line change
Expand Up @@ -76,8 +76,10 @@ class MaxCheck : public PluginBase
<targets>
<target cid="INT" method="INT"> <!-- cid: component id of target particles
<!-- method: handling particles failing the check, 1:limit to max value | 2:limit to max value if force is too high (overlaps) | 3:delete particle -->
<Fmax>FLOAT</Fmax> <! force limit -->
<vmax>FLOAT</vmax> <! velocity limit -->
<Fmax>FLOAT</Fmax> <!-- force limit -->
<vmax>FLOAT</vmax> <!-- velocity limit -->
<Mmax>FLOAT</Mmax> <!-- torsional moment limit -->
<Lmax>FLOAT</Lmax> <!-- angular momentum -->
</target>
</targets>
</plugin
Expand Down Expand Up @@ -132,7 +134,6 @@ class MaxCheck : public PluginBase
private:
TimestepControl _control;
maxvals_map _maxVals;
std::vector<Molecule*> _deletions;
struct Range {double xmin, xmax, ymin, ymax, zmin, zmax; bool inclusive;} _range;
};

Expand Down

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