| 49 |
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| 50 |
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#include "brains/ForceManager.hpp" |
| 51 |
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#include "primitives/Molecule.hpp" |
| 52 |
– |
#include "UseTheForce/doForces_interface.h" |
| 52 |
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#define __OPENMD_C |
| 54 |
– |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 53 |
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#include "utils/simError.h" |
| 54 |
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#include "primitives/Bond.hpp" |
| 55 |
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#include "primitives/Bend.hpp" |
| 56 |
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#include "primitives/Torsion.hpp" |
| 57 |
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#include "primitives/Inversion.hpp" |
| 58 |
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#include "parallel/ForceMatrixDecomposition.hpp" |
| 59 |
< |
//#include "parallel/ForceSerialDecomposition.hpp" |
| 59 |
> |
#include "nonbonded/NonBondedInteraction.hpp" |
| 60 |
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| 61 |
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using namespace std; |
| 62 |
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namespace OpenMD { |
| 266 |
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} |
| 267 |
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| 268 |
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//initialize data before passing to fortran |
| 269 |
< |
RealType longRangePotential[LR_POT_TYPES]; |
| 269 |
> |
RealType longRangePotential[N_INTERACTION_FAMILIES]; |
| 270 |
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RealType lrPot = 0.0; |
| 271 |
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int isError = 0; |
| 272 |
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|
| 273 |
< |
for (int i=0; i<LR_POT_TYPES;i++){ |
| 273 |
> |
// dangerous to iterate over enums, but we'll live on the edge: |
| 274 |
> |
for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){ |
| 275 |
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longRangePotential[i]=0.0; //Initialize array |
| 276 |
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} |
| 277 |
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| 464 |
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} |
| 465 |
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} |
| 466 |
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| 467 |
< |
for (int i=0; i<LR_POT_TYPES;i++){ |
| 467 |
> |
// dangerous to iterate over enums, but we'll live on the edge: |
| 468 |
> |
for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){ |
| 469 |
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lrPot += longRangePotential[i]; //Quick hack |
| 470 |
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} |
| 471 |
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| 472 |
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//store the tau and long range potential |
| 473 |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot; |
| 474 |
< |
curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT]; |
| 475 |
< |
curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT]; |
| 474 |
> |
curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY]; |
| 475 |
> |
curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY]; |
| 476 |
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} |
| 477 |
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| 478 |
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