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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/fElectrostaticScreeningMethod.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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//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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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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|
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|
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if (simParams_->haveElectrostaticSummationMethod()) { |
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toUpper(myMethod); |
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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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} |
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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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|
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#endif |
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|
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fInfo_.SIM_uses_PBC = usePBC; |
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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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|
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if( myMethod == "REACTION_FIELD") { |
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|
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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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|
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void SimInfo::setupFortranSim() { |
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sprintf(painCave.errMsg, |
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"SimCreator Warning: No value was set for switchingRadius.\n" |
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"\tOOPSE will use a default value of\n" |
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"\t0.95 * cutoffRadius for the switchingRadius\n"); |
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"\t0.85 * cutoffRadius for the switchingRadius\n"); |
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painCave.isFatal = 0; |
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simError(); |
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rsw = 0.95 * rcut; |
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rsw = 0.85 * rcut; |
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} else{ |
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rsw = simParams_->getSwitchingRadius(); |
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} |
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|
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int errorOut; |
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int esm = NONE; |
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int sm = UNDAMPED; |
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double alphaVal; |
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double dielectric; |
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|
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if (myMethod == "NONE") { |
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esm = NONE; |
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} else { |
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if (myMethod == "UNDAMPED_WOLF") { |
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esm = UNDAMPED_WOLF; |
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if (myMethod == "SWITCHING_FUNCTION") { |
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esm = SWITCHING_FUNCTION; |
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} else { |
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if (myMethod == "DAMPED_WOLF") { |
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esm = DAMPED_WOLF; |
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if (!simParams_->haveDampingAlpha()) { |
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//throw error |
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sprintf( painCave.errMsg, |
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"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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} else { |
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< |
if (myMethod == "REACTION_FIELD") { |
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< |
esm = REACTION_FIELD; |
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if (myMethod == "SHIFTED_POTENTIAL") { |
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> |
esm = SHIFTED_POTENTIAL; |
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} else { |
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> |
if (myMethod == "SHIFTED_FORCE") { |
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esm = SHIFTED_FORCE; |
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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: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.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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> |
if (myMethod == "REACTION_FIELD") { |
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> |
esm = REACTION_FIELD; |
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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: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.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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> |
} |
| 945 |
> |
} |
| 946 |
> |
} |
| 947 |
> |
|
| 948 |
> |
if (simParams_->haveElectrostaticScreeningMethod()) { |
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> |
std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
| 950 |
> |
toUpper(myScreen); |
| 951 |
> |
if (myScreen == "UNDAMPED") { |
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> |
sm = UNDAMPED; |
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} else { |
| 954 |
> |
if (myScreen == "DAMPED") { |
| 955 |
> |
sm = DAMPED; |
| 956 |
> |
if (!simParams_->haveDampingAlpha()) { |
| 957 |
> |
//throw error |
| 958 |
> |
sprintf( painCave.errMsg, |
| 959 |
> |
"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal); |
| 960 |
> |
painCave.isFatal = 0; |
| 961 |
> |
simError(); |
| 962 |
> |
} |
| 963 |
> |
} else { |
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> |
// throw error |
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> |
sprintf( painCave.errMsg, |
| 966 |
> |
"SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
| 967 |
> |
painCave.isFatal = 1; |
| 968 |
> |
simError(); |
| 969 |
|
} |
| 970 |
|
} |
| 971 |
|
} |
| 972 |
+ |
|
| 973 |
|
// let's pass some summation method variables to fortran |
| 974 |
|
setElectrostaticSummationMethod( &esm ); |
| 975 |
< |
setDampedWolfAlpha( &alphaVal ); |
| 975 |
> |
setScreeningMethod( &sm ); |
| 976 |
> |
setDampingAlpha( &alphaVal ); |
| 977 |
|
setReactionFieldDielectric( &dielectric ); |
| 978 |
|
initFortranFF( &esm, &errorOut ); |
| 979 |
|
} |
