# | Line 55 | Line 55 | |
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55 | #include "UseTheForce/fCutoffPolicy.h" | |
56 | #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" | |
57 | #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" | |
58 | + | #include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
59 | #include "UseTheForce/doForces_interface.h" | |
60 | #include "UseTheForce/DarkSide/electrostatic_interface.h" | |
61 | #include "UseTheForce/notifyCutoffs_interface.h" | |
62 | + | #include "UseTheForce/DarkSide/switcheroo_interface.h" |
63 | #include "utils/MemoryUtils.hpp" | |
64 | #include "utils/simError.h" | |
65 | #include "selection/SelectionManager.hpp" | |
# | Line 472 | Line 474 | namespace oopse { | |
474 | int isError = 0; | |
475 | ||
476 | setupElectrostaticSummationMethod( isError ); | |
477 | + | setupSwitchingFunction(); |
478 | ||
479 | if(isError){ | |
480 | sprintf( painCave.errMsg, | |
# | Line 978 | Line 981 | namespace oopse { | |
981 | initFortranFF( &esm, &errorOut ); | |
982 | } | |
983 | ||
984 | + | void SimInfo::setupSwitchingFunction() { |
985 | + | int ft = CUBIC; |
986 | + | |
987 | + | if (simParams_->haveSwitchingFunctionType()) { |
988 | + | std::string funcType = simParams_->getSwitchingFunctionType(); |
989 | + | toUpper(funcType); |
990 | + | if (funcType == "CUBIC") { |
991 | + | ft = CUBIC; |
992 | + | } else { |
993 | + | if (funcType == "FIFTH_ORDER_POLYNOMIAL") { |
994 | + | ft = FIFTH_ORDER_POLY; |
995 | + | } else { |
996 | + | // throw error |
997 | + | sprintf( painCave.errMsg, |
998 | + | "SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() ); |
999 | + | painCave.isFatal = 1; |
1000 | + | simError(); |
1001 | + | } |
1002 | + | } |
1003 | + | } |
1004 | + | |
1005 | + | // send switching function notification to switcheroo |
1006 | + | setFunctionType(&ft); |
1007 | + | |
1008 | + | } |
1009 | + | |
1010 | void SimInfo::addProperty(GenericData* genData) { | |
1011 | properties_.addProperty(genData); | |
1012 | } |
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