| 54 |
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#include "primitives/Molecule.hpp" |
| 55 |
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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; |
| 532 |
< |
int useDW; |
| 532 |
> |
int useSF; |
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std::string myMethod; |
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|
| 535 |
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// set the useRF logical |
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useRF = 0; |
| 537 |
< |
useDW = 0; |
| 537 |
> |
useSF = 0; |
| 538 |
|
|
| 539 |
|
|
| 540 |
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if (simParams_->haveElectrostaticSummationMethod()) { |
| 543 |
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if (myMethod == "REACTION_FIELD") { |
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useRF=1; |
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} else { |
| 546 |
< |
if (myMethod == "DAMPED_WOLF") { |
| 547 |
< |
useDW = 1; |
| 546 |
> |
if (myMethod == "SHIFTED_FORCE") { |
| 547 |
> |
useSF = 1; |
| 548 |
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} |
| 549 |
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} |
| 550 |
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} |
| 613 |
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temp = useRF; |
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MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 615 |
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|
| 616 |
< |
temp = useDW; |
| 617 |
< |
MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 616 |
> |
temp = useSF; |
| 617 |
> |
MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
| 618 |
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|
| 619 |
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#endif |
| 620 |
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|
| 631 |
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fInfo_.SIM_uses_Shapes = useShape; |
| 632 |
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fInfo_.SIM_uses_FLARB = useFLARB; |
| 633 |
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fInfo_.SIM_uses_RF = useRF; |
| 634 |
< |
fInfo_.SIM_uses_DampedWolf = useDW; |
| 634 |
> |
fInfo_.SIM_uses_SF = useSF; |
| 635 |
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|
| 636 |
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if( myMethod == "REACTION_FIELD") { |
| 637 |
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|
| 907 |
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|
| 908 |
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int errorOut; |
| 909 |
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int esm = NONE; |
| 910 |
+ |
int sm = UNDAMPED; |
| 911 |
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double alphaVal; |
| 912 |
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double dielectric; |
| 913 |
|
|
| 921 |
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if (myMethod == "NONE") { |
| 922 |
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esm = NONE; |
| 923 |
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} else { |
| 924 |
< |
if (myMethod == "UNDAMPED_WOLF") { |
| 925 |
< |
esm = UNDAMPED_WOLF; |
| 924 |
> |
if (myMethod == "SWITCHING_FUNCTION") { |
| 925 |
> |
esm = SWITCHING_FUNCTION; |
| 926 |
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} else { |
| 927 |
< |
if (myMethod == "DAMPED_WOLF") { |
| 928 |
< |
esm = DAMPED_WOLF; |
| 929 |
< |
if (!simParams_->haveDampingAlpha()) { |
| 930 |
< |
//throw error |
| 931 |
< |
sprintf( painCave.errMsg, |
| 930 |
< |
"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); |
| 931 |
< |
painCave.isFatal = 0; |
| 932 |
< |
simError(); |
| 933 |
< |
} |
| 934 |
< |
} else { |
| 935 |
< |
if (myMethod == "REACTION_FIELD") { |
| 936 |
< |
esm = REACTION_FIELD; |
| 927 |
> |
if (myMethod == "SHIFTED_POTENTIAL") { |
| 928 |
> |
esm = SHIFTED_POTENTIAL; |
| 929 |
> |
} else { |
| 930 |
> |
if (myMethod == "SHIFTED_FORCE") { |
| 931 |
> |
esm = SHIFTED_FORCE; |
| 932 |
|
} else { |
| 933 |
< |
// throw error |
| 934 |
< |
sprintf( painCave.errMsg, |
| 935 |
< |
"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() ); |
| 936 |
< |
painCave.isFatal = 1; |
| 937 |
< |
simError(); |
| 938 |
< |
} |
| 939 |
< |
} |
| 933 |
> |
if (myMethod == "REACTION_FIELD") { |
| 934 |
> |
esm = REACTION_FIELD; |
| 935 |
> |
} else { |
| 936 |
> |
// throw error |
| 937 |
> |
sprintf( painCave.errMsg, |
| 938 |
> |
"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() ); |
| 939 |
> |
painCave.isFatal = 1; |
| 940 |
> |
simError(); |
| 941 |
> |
} |
| 942 |
> |
} |
| 943 |
> |
} |
| 944 |
|
} |
| 945 |
|
} |
| 946 |
|
} |
| 947 |
+ |
|
| 948 |
+ |
if (simParams_->haveElectrostaticScreeningMethod()) { |
| 949 |
+ |
std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
| 950 |
+ |
toUpper(myScreen); |
| 951 |
+ |
if (myScreen == "UNDAMPED") { |
| 952 |
+ |
sm = UNDAMPED; |
| 953 |
+ |
} 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 { |
| 964 |
+ |
// throw error |
| 965 |
+ |
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 |
|
} |
