55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
56 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
57 |
|
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
58 |
+ |
#include "UseTheForce/DarkSide/fSwitchingFunctionType.h" |
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#include "UseTheForce/doForces_interface.h" |
60 |
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#include "UseTheForce/DarkSide/electrostatic_interface.h" |
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#include "UseTheForce/notifyCutoffs_interface.h" |
62 |
+ |
#include "UseTheForce/DarkSide/switcheroo_interface.h" |
63 |
|
#include "utils/MemoryUtils.hpp" |
64 |
|
#include "utils/simError.h" |
65 |
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#include "selection/SelectionManager.hpp" |
474 |
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int isError = 0; |
475 |
|
|
476 |
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setupElectrostaticSummationMethod( isError ); |
477 |
+ |
setupSwitchingFunction(); |
478 |
|
|
479 |
|
if(isError){ |
480 |
|
sprintf( painCave.errMsg, |
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 |
|
} |