54 |
|
#include "primitives/Molecule.hpp" |
55 |
|
#include "UseTheForce/fCutoffPolicy.h" |
56 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
57 |
< |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
57 |
> |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
58 |
|
#include "UseTheForce/doForces_interface.h" |
59 |
|
#include "UseTheForce/DarkSide/electrostatic_interface.h" |
60 |
|
#include "UseTheForce/notifyCutoffs_interface.h" |
945 |
|
} |
946 |
|
} |
947 |
|
|
948 |
< |
if (simParams_->haveScreeningMethod()) { |
949 |
< |
std::string myScreen = simParams_->getScreeningMethod(); |
948 |
> |
if (simParams_->haveElectrostaticScreeningMethod()) { |
949 |
> |
std::string myScreen = simParams_->getElectrostaticScreeningMethod(); |
950 |
|
toUpper(myScreen); |
951 |
|
if (myScreen == "UNDAMPED") { |
952 |
|
sm = UNDAMPED; |
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 |
– |
} else { |
963 |
– |
// throw error |
964 |
– |
sprintf( painCave.errMsg, |
965 |
– |
"SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); |
966 |
– |
painCave.isFatal = 1; |
967 |
– |
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 |
|
setScreeningMethod( &sm ); |