52 |
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#include "brains/SimInfo.hpp" |
53 |
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#include "math/Vector3.hpp" |
54 |
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#include "primitives/Molecule.hpp" |
55 |
+ |
#include "UseTheForce/fCutoffPolicy.h" |
56 |
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#include "UseTheForce/doForces_interface.h" |
57 |
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#include "UseTheForce/notifyCutoffs_interface.h" |
58 |
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#include "utils/MemoryUtils.hpp" |
842 |
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} |
843 |
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} |
844 |
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|
845 |
< |
void SimInfo::setupCutoff() { |
845 |
> |
void SimInfo::setupCutoff() { |
846 |
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getCutoff(rcut_, rsw_); |
847 |
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double rnblist = rcut_ + 1; // skin of neighbor list |
848 |
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|
849 |
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//Pass these cutoff radius etc. to fortran. This function should be called once and only once |
850 |
< |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist); |
850 |
> |
|
851 |
> |
int cp = TRADITIONAL_CUTOFF_POLICY; |
852 |
> |
if (simParams_->haveCutoffPolicy()) { |
853 |
> |
std::string myPolicy = simParams_->getCutoffPolicy(); |
854 |
> |
if (myPolicy == "MIX") { |
855 |
> |
cp = MIX_CUTOFF_POLICY; |
856 |
> |
} else { |
857 |
> |
if (myPolicy == "MAX") { |
858 |
> |
cp = MAX_CUTOFF_POLICY; |
859 |
> |
} else { |
860 |
> |
if (myPolicy == "TRADITIONAL") { |
861 |
> |
cp = TRADITIONAL_CUTOFF_POLICY; |
862 |
> |
} else { |
863 |
> |
// throw error |
864 |
> |
sprintf( painCave.errMsg, |
865 |
> |
"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() ); |
866 |
> |
painCave.isFatal = 1; |
867 |
> |
simError(); |
868 |
> |
} |
869 |
> |
} |
870 |
> |
} |
871 |
> |
} |
872 |
> |
notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); |
873 |
|
} |
874 |
|
|
875 |
|
void SimInfo::addProperty(GenericData* genData) { |