# | Line 59 | Line 59 | |
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59 | #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" | |
60 | #include "UseTheForce/DarkSide/fSwitchingFunctionType.h" | |
61 | #include "UseTheForce/doForces_interface.h" | |
62 | + | #include "UseTheForce/DarkSide/neighborLists_interface.h" |
63 | #include "UseTheForce/DarkSide/electrostatic_interface.h" | |
64 | #include "UseTheForce/DarkSide/switcheroo_interface.h" | |
65 | #include "utils/MemoryUtils.hpp" | |
# | Line 67 | Line 68 | |
68 | #include "io/ForceFieldOptions.hpp" | |
69 | #include "UseTheForce/ForceField.hpp" | |
70 | ||
71 | + | |
72 | #ifdef IS_MPI | |
73 | #include "UseTheForce/mpiComponentPlan.h" | |
74 | #include "UseTheForce/DarkSide/simParallel_interface.h" | |
# | Line 669 | Line 671 | namespace oopse { | |
671 | // set the useRF logical | |
672 | useRF = 0; | |
673 | useSF = 0; | |
674 | + | useSP = 0; |
675 | ||
676 | ||
677 | if (simParams_->haveElectrostaticSummationMethod()) { | |
678 | std::string myMethod = simParams_->getElectrostaticSummationMethod(); | |
679 | toUpper(myMethod); | |
680 | if (myMethod == "REACTION_FIELD"){ | |
681 | < | useRF=1; |
681 | > | useRF = 1; |
682 | } else if (myMethod == "SHIFTED_FORCE"){ | |
683 | useSF = 1; | |
684 | } else if (myMethod == "SHIFTED_POTENTIAL"){ | |
# | Line 783 | Line 786 | namespace oopse { | |
786 | fInfo_.SIM_uses_SF = useSF; | |
787 | fInfo_.SIM_uses_SP = useSP; | |
788 | fInfo_.SIM_uses_BoxDipole = useBoxDipole; | |
786 | – | |
787 | – | if( myMethod == "REACTION_FIELD") { |
788 | – | |
789 | – | if (simParams_->haveDielectric()) { |
790 | – | fInfo_.dielect = simParams_->getDielectric(); |
791 | – | } else { |
792 | – | sprintf(painCave.errMsg, |
793 | – | "SimSetup Error: No Dielectric constant was set.\n" |
794 | – | "\tYou are trying to use Reaction Field without" |
795 | – | "\tsetting a dielectric constant!\n"); |
796 | – | painCave.isFatal = 1; |
797 | – | simError(); |
798 | – | } |
799 | – | } |
800 | – | |
789 | } | |
790 | ||
791 | void SimInfo::setupFortranSim() { | |
# | Line 882 | Line 870 | namespace oopse { | |
870 | "succesfully sent the simulation information to fortran.\n"); | |
871 | MPIcheckPoint(); | |
872 | #endif // is_mpi | |
873 | + | |
874 | + | // Setup number of neighbors in neighbor list if present |
875 | + | if (simParams_->haveNeighborListNeighbors()) { |
876 | + | setNeighbors(simParams_->getNeighborListNeighbors()); |
877 | + | } |
878 | + | |
879 | + | |
880 | } | |
881 | ||
882 | ||
# | Line 1075 | Line 1070 | namespace oopse { | |
1070 | RealType dielectric; | |
1071 | ||
1072 | errorOut = isError; | |
1078 | – | dielectric = simParams_->getDielectric(); |
1073 | ||
1074 | if (simParams_->haveElectrostaticSummationMethod()) { | |
1075 | std::string myMethod = simParams_->getElectrostaticSummationMethod(); | |
# | Line 1092 | Line 1086 | namespace oopse { | |
1086 | if (myMethod == "SHIFTED_FORCE") { | |
1087 | esm = SHIFTED_FORCE; | |
1088 | } else { | |
1089 | < | if (myMethod == "REACTION_FIELD") { |
1089 | > | if (myMethod == "REACTION_FIELD") { |
1090 | esm = REACTION_FIELD; | |
1091 | + | dielectric = simParams_->getDielectric(); |
1092 | + | if (!simParams_->haveDielectric()) { |
1093 | + | // throw warning |
1094 | + | sprintf( painCave.errMsg, |
1095 | + | "SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n" |
1096 | + | "\tA default value of %f will be used for the dielectric.\n", dielectric); |
1097 | + | painCave.isFatal = 0; |
1098 | + | simError(); |
1099 | + | } |
1100 | } else { | |
1101 | // throw error | |
1102 | sprintf( painCave.errMsg, | |
# | Line 1132 | Line 1135 | namespace oopse { | |
1135 | "\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_); | |
1136 | painCave.isFatal = 0; | |
1137 | simError(); | |
1138 | + | } else { |
1139 | + | alphaVal = simParams_->getDampingAlpha(); |
1140 | } | |
1141 | + | |
1142 | } else { | |
1143 | // throw error | |
1144 | sprintf( painCave.errMsg, |
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