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#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
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#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
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#include "UseTheForce/doForces_interface.h" |
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+ |
#include "UseTheForce/DarkSide/neighborLists_interface.h" |
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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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#include "UseTheForce/DarkSide/switcheroo_interface.h" |
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#include "utils/MemoryUtils.hpp" |
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#include "io/ForceFieldOptions.hpp" |
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#include "UseTheForce/ForceField.hpp" |
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|
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|
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#ifdef IS_MPI |
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#include "UseTheForce/mpiComponentPlan.h" |
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#include "UseTheForce/DarkSide/simParallel_interface.h" |
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// set the useRF logical |
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useRF = 0; |
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useSF = 0; |
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useSP = 0; |
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|
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|
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if (simParams_->haveElectrostaticSummationMethod()) { |
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std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
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toUpper(myMethod); |
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if (myMethod == "REACTION_FIELD"){ |
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< |
useRF=1; |
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> |
useRF = 1; |
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} else if (myMethod == "SHIFTED_FORCE"){ |
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useSF = 1; |
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} else if (myMethod == "SHIFTED_POTENTIAL"){ |
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fInfo_.SIM_uses_SF = useSF; |
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fInfo_.SIM_uses_SP = useSP; |
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fInfo_.SIM_uses_BoxDipole = useBoxDipole; |
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|
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if( myMethod == "REACTION_FIELD") { |
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|
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if (simParams_->haveDielectric()) { |
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fInfo_.dielect = simParams_->getDielectric(); |
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} else { |
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sprintf(painCave.errMsg, |
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"SimSetup Error: No Dielectric constant was set.\n" |
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"\tYou are trying to use Reaction Field without" |
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"\tsetting a dielectric constant!\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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|
| 789 |
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} |
| 790 |
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|
| 791 |
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void SimInfo::setupFortranSim() { |
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"succesfully sent the simulation information to fortran.\n"); |
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MPIcheckPoint(); |
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#endif // is_mpi |
| 873 |
+ |
|
| 874 |
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// Setup number of neighbors in neighbor list if present |
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if (simParams_->haveNeighborListNeighbors()) { |
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setNeighbors(simParams_->getNeighborListNeighbors()); |
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} |
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|
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|
| 880 |
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} |
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|
| 882 |
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|
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RealType dielectric; |
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|
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errorOut = isError; |
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– |
dielectric = simParams_->getDielectric(); |
| 1073 |
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|
| 1074 |
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if (simParams_->haveElectrostaticSummationMethod()) { |
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std::string myMethod = simParams_->getElectrostaticSummationMethod(); |
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if (myMethod == "SHIFTED_FORCE") { |
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esm = SHIFTED_FORCE; |
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} else { |
| 1089 |
< |
if (myMethod == "REACTION_FIELD") { |
| 1089 |
> |
if (myMethod == "REACTION_FIELD") { |
| 1090 |
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esm = REACTION_FIELD; |
| 1091 |
+ |
dielectric = simParams_->getDielectric(); |
| 1092 |
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if (!simParams_->haveDielectric()) { |
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// throw warning |
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sprintf( painCave.errMsg, |
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"SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n" |
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"\tA default value of %f will be used for the dielectric.\n", dielectric); |
| 1097 |
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painCave.isFatal = 0; |
| 1098 |
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simError(); |
| 1099 |
+ |
} |
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} else { |
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// throw error |
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sprintf( painCave.errMsg, |
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"\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_); |
| 1136 |
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painCave.isFatal = 0; |
| 1137 |
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simError(); |
| 1138 |
+ |
} else { |
| 1139 |
+ |
alphaVal = simParams_->getDampingAlpha(); |
| 1140 |
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} |
| 1141 |
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|
| 1142 |
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} else { |
| 1143 |
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// throw error |
| 1144 |
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sprintf( painCave.errMsg, |
