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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing branches/development/src/brains/SimInfo.cpp (file contents):
Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC vs.
Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC

# Line 55 | Line 55
55   #include "primitives/Molecule.hpp"
56   #include "primitives/StuntDouble.hpp"
57   #include "UseTheForce/fCutoffPolicy.h"
58 – #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
59 – #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
58   #include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
59   #include "UseTheForce/doForces_interface.h"
60   #include "UseTheForce/DarkSide/neighborLists_interface.h"
63 – #include "UseTheForce/DarkSide/electrostatic_interface.h"
61   #include "UseTheForce/DarkSide/switcheroo_interface.h"
62   #include "utils/MemoryUtils.hpp"
63   #include "utils/simError.h"
# Line 765 | Line 762 | namespace OpenMD {
762      useSP = 0;
763      useBoxDipole = 0;
764  
768 –
765      if (simParams_->haveElectrostaticSummationMethod()) {
766        std::string myMethod = simParams_->getElectrostaticSummationMethod();
767        toUpper(myMethod);
# Line 865 | Line 861 | namespace OpenMD {
861      MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
862  
863   #endif
868 –
864      fInfo_.SIM_uses_PBC = usePBC;    
865      fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
866      fInfo_.SIM_uses_LennardJones = useLennardJones;
# Line 1148 | Line 1143 | namespace OpenMD {
1143          if (simParams_->haveElectrostaticSummationMethod()) {
1144            std::string myMethod = simParams_->getElectrostaticSummationMethod();
1145            toUpper(myMethod);
1146 <      
1147 <      // For the time being, we're tethering the LJ shifted behavior to the
1148 <      // electrostaticSummationMethod keyword options
1146 >          
1147 >          // For the time being, we're tethering the LJ shifted behavior to the
1148 >          // electrostaticSummationMethod keyword options
1149            if (myMethod == "SHIFTED_POTENTIAL") {
1150              ljsp_ = 1;
1151            } else if (myMethod == "SHIFTED_FORCE") {
# Line 1180 | Line 1175 | namespace OpenMD {
1175            rsw_ = 0.85 * rcut_;
1176          }
1177  
1178 +        Electrostatic::setElectrostaticCutoffRadius(rcut_, rsw_);
1179          notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1180  
1181        } else {
# Line 1195 | Line 1191 | namespace OpenMD {
1191    void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
1192      
1193      int errorOut;
1194 <    int esm =  NONE;
1195 <    int sm = UNDAMPED;
1194 >    ElectrostaticSummationMethod esm = NONE;
1195 >    ElectrostaticScreeningMethod sm = UNDAMPED;
1196      RealType alphaVal;
1197      RealType dielectric;
1198      
# Line 1283 | Line 1279 | namespace OpenMD {
1279        }
1280      }
1281      
1282 <    // let's pass some summation method variables to fortran
1283 <    setElectrostaticSummationMethod( &esm );
1284 <    setFortranElectrostaticMethod( &esm );
1285 <    setScreeningMethod( &sm );
1286 <    setDampingAlpha( &alphaVal );
1291 <    setReactionFieldDielectric( &dielectric );
1282 >
1283 >    Electrostatic::setElectrostaticSummationMethod( esm );
1284 >    Electrostatic::setElectrostaticScreeningMethod( sm );
1285 >    Electrostatic::setDampingAlpha( alphaVal );
1286 >    Electrostatic::setReactionFieldDielectric( dielectric );
1287      initFortranFF( &errorOut );
1288    }
1289  
# Line 1475 | Line 1470 | namespace OpenMD {
1470  
1471  
1472         [  Ixx -Ixy  -Ixz ]
1473 <  J =| -Iyx  Iyy  -Iyz |
1473 >    J =| -Iyx  Iyy  -Iyz |
1474         [ -Izx -Iyz   Izz ]
1475      */
1476  

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