9 |
|
#define __C |
10 |
|
#include "brains/fSimulation.h" |
11 |
|
#include "utils/simError.h" |
12 |
+ |
#include "UseTheForce/DarkSide/simulation_interface.h" |
13 |
+ |
#include "UseTheForce/notifyCutoffs_interface.h" |
14 |
|
|
15 |
< |
#include "UseTheForce/fortranWrappers.hpp" |
15 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
16 |
|
|
17 |
|
#include "math/MatVec3.h" |
18 |
|
|
78 |
|
|
79 |
|
ngroup = 0; |
80 |
|
|
79 |
– |
wrapMeSimInfo( this ); |
81 |
|
} |
82 |
|
|
83 |
|
|
133 |
|
} |
134 |
|
} |
135 |
|
|
136 |
< |
setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
136 |
> |
setFortranBox(FortranHmat, FortranHmatInv, &orthoRhombic); |
137 |
|
|
138 |
|
} |
139 |
|
|
460 |
|
//it may not be a good idea to pass the address of first element in vector |
461 |
|
//since c++ standard does not require vector to be stored continuously in meomory |
462 |
|
//Most of the compilers will organize the memory of vector continuously |
463 |
< |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
463 |
> |
setFortranSim( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
464 |
|
&nGlobalExcludes, globalExcludes, molMembershipArray, |
465 |
|
&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); |
466 |
|
|
490 |
|
rCut = theRcut; |
491 |
|
rList = rCut + 1.0; |
492 |
|
|
493 |
< |
notifyFortranCutOffs( &rCut, &rSw, &rList ); |
493 |
> |
notifyFortranCutoffs( &rCut, &rSw, &rList ); |
494 |
|
} |
495 |
|
|
496 |
|
void SimInfo::setDefaultRcut( double theRcut, double theRsw ){ |