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root/OpenMD/branches/development/src/brains/SimInfo.cpp

Comparing:
trunk/src/brains/SimInfo.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/SimInfo.cpp (file contents), 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

Comparing:
trunk/src/brains/SimInfo.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/SimInfo.cpp (property svn:keywords), Revision 1505 by gezelter, Sun Oct 3 22:18:59 2010 UTC

#	Line 0 | Line 1
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