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#include "primitives/Molecule.hpp" |
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#include "UseTheForce/fCutoffPolicy.h" |
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#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
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#include "UseTheForce/DarkSide/fScreeningMethod.h" |
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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/electrostatic_interface.h" |
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#include "UseTheForce/notifyCutoffs_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 "utils/simError.h" |
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#include "selection/SelectionManager.hpp" |
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int isError = 0; |
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|
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setupElectrostaticSummationMethod( isError ); |
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setupSwitchingFunction(); |
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|
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if(isError){ |
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sprintf( painCave.errMsg, |
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//usePBC and useRF are from simParams |
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int usePBC = simParams_->getUsePeriodicBoundaryConditions(); |
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int useRF; |
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int useDW; |
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int useSF; |
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std::string myMethod; |
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|
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// set the useRF logical |
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useRF = 0; |
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useDW = 0; |
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useSF = 0; |
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|
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|
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if (simParams_->haveElectrostaticSummationMethod()) { |
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if (myMethod == "REACTION_FIELD") { |
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useRF=1; |
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} else { |
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< |
if (myMethod == "SHIFTED_POTENTIAL") { |
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< |
useDW = 1; |
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> |
if (myMethod == "SHIFTED_FORCE") { |
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> |
useSF = 1; |
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} |
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} |
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} |
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temp = useRF; |
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MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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|
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temp = useDW; |
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< |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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temp = useSF; |
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MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
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#endif |
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|
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fInfo_.SIM_uses_Shapes = useShape; |
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fInfo_.SIM_uses_FLARB = useFLARB; |
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fInfo_.SIM_uses_RF = useRF; |
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fInfo_.SIM_uses_DampedWolf = useDW; |
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fInfo_.SIM_uses_SF = useSF; |
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|
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if( myMethod == "REACTION_FIELD") { |
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} |
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} |
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|
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< |
if (simParams_->haveScreeningMethod()) { |
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< |
std::string myScreen = simParams_->getScreeningMethod(); |
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> |
if (simParams_->haveElectrostaticScreeningMethod()) { |
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std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
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toUpper(myScreen); |
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if (myScreen == "UNDAMPED") { |
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sm = UNDAMPED; |
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"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal); |
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painCave.isFatal = 0; |
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simError(); |
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} else { |
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// throw error |
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sprintf( painCave.errMsg, |
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"SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else { |
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// throw error |
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sprintf( painCave.errMsg, |
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"SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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|
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// let's pass some summation method variables to fortran |
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setElectrostaticSummationMethod( &esm ); |
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setScreeningMethod( &sm ); |
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setDampingAlpha( &alphaVal ); |
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setReactionFieldDielectric( &dielectric ); |
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initFortranFF( &esm, &errorOut ); |
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} |
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|
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void SimInfo::setupSwitchingFunction() { |
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int ft = CUBIC; |
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|
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if (simParams_->haveSwitchingFunctionType()) { |
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std::string funcType = simParams_->getSwitchingFunctionType(); |
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toUpper(funcType); |
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if (funcType == "CUBIC") { |
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ft = CUBIC; |
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} else { |
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if (funcType == "FIFTH_ORDER_POLYNOMIAL") { |
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ft = FIFTH_ORDER_POLY; |
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} else { |
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// throw error |
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sprintf( painCave.errMsg, |
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"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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} |
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|
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// send switching function notification to switcheroo |
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setFunctionType(&ft); |
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|
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} |
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|
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void SimInfo::addProperty(GenericData* genData) { |
