Make ASCIIReader read header work with new mixing rules format

ls1mardyn · Jul 26, 2024 · 4f5b49f · 4f5b49f
1 parent 15c3d9c
commit 4f5b49f
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Showing 3 changed files with 22 additions and 1 deletion.
diff --git a/src/io/ASCIIReader.cpp b/src/io/ASCIIReader.cpp
@@ -12,6 +12,8 @@
 #include "ensemble/EnsembleBase.h"
 #include "Simulation.h"
 #include "molecules/Molecule.h"
+#include "molecules/mixingrules/MixingRuleBase.h"
+#include "molecules/mixingrules/LorentzBerthelot.h"
 
 #ifdef ENABLE_MPI
 #include "parallel/ParticleData.h"
@@ -207,7 +209,24 @@ void ASCIIReader::readPhaseSpaceHeader(Domain* domain, double timestep) {
 			}
 #endif
 
-			// Mixing coefficients have to be set via the config xml
+			// Mixing coefficients
+			for(unsigned int cidi = 0; cidi < numcomponents-1; cidi++) {
+				for(unsigned int cidj = cidi + 1; cidj <= numcomponents-1; cidj++) {
+					double xi, eta;
+					_phaseSpaceHeaderFileStream >> xi >> eta;
+#ifndef NDEBUG
+					Log::global_log->debug() << "Mixing: " << cidi+1 << " + " << cidj+1
+											 << " : xi=" << xi << " eta=" << eta << std::endl;
+#endif
+					// Only LB mixing rule is supported for now
+					LorentzBerthelotMixingRule* mixingrule = new LorentzBerthelotMixingRule();
+					mixingrule->setCid1(cidi);
+					mixingrule->setCid2(cidj);
+					mixingrule->setEta(eta);
+					mixingrule->setXi(xi);
+					_simulation.getEnsemble()->setMixingrule(mixingrule);
+				}
+			}
 
 			// read in global factor \epsilon_{RF}
 			// FIXME: Maybe this should go better to a seperate token?!

diff --git a/test_input/VectorizationMultiComponentMultiPotentials.inp b/test_input/VectorizationMultiComponentMultiPotentials.inp
@@ -27,6 +27,7 @@ mardyn trunk 20120726
 1.43042933 -0.983266012 0	0.001008 0.52
 -1.43042933 -0.983266012 0	0.001008 0.52
 0.00219467882 0.00412499417 0.00631967299
+1 1	1 1	1 1	1 1	1 1	1 1	1 1	1 1	1 1	1 1
 1e+10
  NumberOfMolecules	250
  MoleculeFormat	ICRVQD

diff --git a/test_input/VectorizationMultiComponentMultiPotentials_50_molecules.inp b/test_input/VectorizationMultiComponentMultiPotentials_50_molecules.inp
@@ -16,6 +16,7 @@ mardyn trunk 20120726
 1.43042933 -0.983266012 0	0.001008 0.52
 -1.43042933 -0.983266012 0	0.001008 0.52
 0.00219467882 0.00412499417 0.00631967299
+1 1
 1e+10
  NumberOfMolecules	50
  MoleculeFormat	ICRVQD