doc + move + sanity check COMaligner

git-svn-id: https://scm.projects.hlrs.de/svn/ls1/MarDyn/trunk@6262 a63bd714-7e14-4b5e-94e7-302c8c8ff188
ls1mardyn · May 28, 2018 · 39d13dc · 39d13dc
1 parent 497c9db
commit 39d13dc
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Showing 3 changed files with 35 additions and 4 deletions.
diff --git a/src/utils/COMaligner.cpp → src/plugins/COMaligner.cpp b/src/utils/COMaligner.cpp → src/plugins/COMaligner.cpp
@@ -25,6 +25,14 @@ void COMaligner::readXML(XMLfileUnits& xmlconfig){
     xmlconfig.getNodeValue("interval", _interval);
     xmlconfig.getNodeValue("correctionFactor", _alignmentCorrection);
 
+    // SANITY CHECK
+    if(_interval < 1 || _alignmentCorrection < 0 || _alignmentCorrection > 1){
+        global_log -> error() << "[COMaligner] INVALID CONFIGURATION!!! DISABLED!" << std::endl;
+        _enabled = false;
+        // TODO: THROW REAL ERROR AND HALT SIMULATION?
+        return;
+    }
+
     global_log -> info() << "[COMaligner] settings:" << std::endl;
     global_log -> info() << "                  x: " << _alignX << std::endl;
     global_log -> info() << "                  y: " << _alignY << std::endl;
@@ -151,6 +159,7 @@ void COMaligner::beforeForces(ParticleContainer* particleContainer,
     // TODO: Check if ComponentID check is important
     // TODO: CHECK IF MPI IMPLEMENTATION NECESSARY
     // TODO: WRITE UNIT TEST
+    // TODO: What about non-monitored particles (Differentiate?)
 }
 
 //! @brief called after Forces are applied
@@ -166,9 +175,11 @@ void COMaligner::endStep(ParticleContainer *particleContainer, DomainDecompBase
                          unsigned long simstep, std::list<ChemicalPotential> *lmu,
                          std::map<unsigned, CavityEnsemble> *mcav) {
 
-    for(ParticleIterator tm = particleContainer->iterator(); tm.hasNext(); tm.next()){
-        for (int d = _dim_start; d < _dim_end; d += _dim_step){
-            tm->move(d, _motion[d]);
+    if(_enabled){
+        for(ParticleIterator tm = particleContainer->iterator(); tm.hasNext(); tm.next()){
+            for (int d = _dim_start; d < _dim_end; d += _dim_step){
+                tm->move(d, _motion[d]);
+            }
         }
     }
 }
diff --git a/src/utils/COMaligner.h → src/plugins/COMaligner.h b/src/utils/COMaligner.h → src/plugins/COMaligner.h
@@ -13,6 +13,23 @@
 #include "Domain.h"
 #include "parallel/DomainDecompBase.h"
 
+
+//! @brief
+//! Plugin: can be enabled via config.xml <br>
+//!
+//! Calculates Center of mass and moves all particles to align with center of box
+//! Individual dimensions X,Y,Z can be toogled on/off for the alignment
+//! Alignment happens once every interval-simsteps
+//! The correction factor can be set from 0-1
+//! 1 being full alignment -> 0 no alignment at all
+//!
+//! <plugin name="COMaligner">
+//!			<x>1</x>
+//!			<y>0</y>
+//!			<z>1</z>
+//!			<interval>1</interval>
+//!			<correctionFactor>.5</correctionFactor>
+//!	</plugin>
 class COMaligner : public PluginBase{
 
 public:

diff --git a/src/utils/PluginFactory.cpp b/src/utils/PluginFactory.cpp
@@ -13,6 +13,7 @@
 #include "utils/Logger.h"
 #include "utils/String_utils.h"
 
+// Output plugins
 #include "io/CavityWriter.h"
 #include "io/CheckpointWriter.h"
 #include "io/DecompWriter.h"
@@ -32,7 +33,9 @@
 #include "io/VISWriter.h"
 #include "io/XyzWriter.h"
 #include "io/MaxWriter.h"
-#include "utils/COMaligner.h"
+
+// General plugins
+#include "plugins/COMaligner.h"
 #include "plugins/Mirror.h"
 
 #ifdef VTK