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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 705 by chrisfen, Tue Nov 1 19:14:27 2005 UTC vs.
Revision 716 by chrisfen, Thu Nov 3 23:12:27 2005 UTC

# Line 54 | Line 54
54   #include "primitives/Molecule.hpp"
55   #include "UseTheForce/fCutoffPolicy.h"
56   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.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"
# Line 542 | Line 543 | namespace oopse {
543        if (myMethod == "REACTION_FIELD") {
544          useRF=1;
545        } else {
546 <        if (myMethod == "DAMPED_WOLF") {
546 >        if (myMethod == "SHIFTED_POTENTIAL") {
547            useDW = 1;
548          }
549        }
# Line 906 | Line 907 | namespace oopse {
907      
908      int errorOut;
909      int esm =  NONE;
910 +    int sm = UNDAMPED;
911      double alphaVal;
912      double dielectric;
913  
# Line 919 | Line 921 | namespace oopse {
921        if (myMethod == "NONE") {
922          esm = NONE;
923        } else {
924 <        if (myMethod == "UNDAMPED_WOLF") {
925 <          esm = UNDAMPED_WOLF;
926 <        } 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;
924 >        if (myMethod == "SWITCHING_FUNCTION") {
925 >          esm = SWITCHING_FUNCTION;
926 >        } else {
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    }

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