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13 |
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#ifdef PROFILE |
14 |
< |
#include "mdProfile.hpp" |
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> |
#include "profiling/mdProfile.hpp" |
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#endif |
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17 |
< |
#include "simError.h" |
18 |
< |
#include "ForceFields.hpp" |
19 |
< |
#include "Atom.hpp" |
20 |
< |
#include "fortranWrappers.hpp" |
17 |
> |
#include "utils/simError.h" |
18 |
> |
#include "UseTheForce/ForceFields.hpp" |
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> |
#include "primitives/Atom.hpp" |
20 |
> |
#include "UseTheForce/doForces_interface.h" |
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void ForceFields::calcRcut( void ){ |
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int numCutoffGroups; |
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CutoffGroup* myCutoffGroup; |
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vector<CutoffGroup*>::iterator iterCutoff; |
96 |
< |
double com[3]; |
96 |
> |
Vector3d com; |
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vector<double> rcGroup; |
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short int passedCalcPot = (short int)calcPot; |
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startProfile(pro8); |
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#endif |
170 |
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171 |
< |
fortranForceLoop( pos, |
171 |
> |
doForceLoop( pos, |
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rc, |
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A, |
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u_l, |
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} |
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233 |
< |
void ForceFields::initFortran(int ljMixPolicy, int useReactionField ){ |
233 |
> |
void ForceFields::initFortran(int useReactionField ){ |
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int isError; |
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isError = 0; |
238 |
< |
initFortranFF( &ljMixPolicy, &useReactionField, &isError ); |
238 |
> |
initFortranFF( &useReactionField, &isError ); |
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240 |
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if(isError){ |
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sprintf( painCave.errMsg, |
243 |
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painCave.isFatal = 1; |
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simError(); |
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} |
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– |
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246 |
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247 |
+ |
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248 |
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#ifdef IS_MPI |
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sprintf( checkPointMsg, "ForceField successfully initialized the fortran component list.\n" ); |
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MPIcheckPoint(); |