| 5 |
|
#include <iostream> |
| 6 |
|
using namespace std; |
| 7 |
|
|
| 8 |
< |
#include "SimInfo.hpp" |
| 8 |
> |
#include "brains/SimInfo.hpp" |
| 9 |
|
#define __C |
| 10 |
< |
#include "fSimulation.h" |
| 11 |
< |
#include "simError.h" |
| 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 "fortranWrappers.hpp" |
| 15 |
> |
//#include "UseTheForce/fortranWrappers.hpp" |
| 16 |
|
|
| 17 |
< |
#include "MatVec3.h" |
| 17 |
> |
#include "math/MatVec3.h" |
| 18 |
|
|
| 19 |
|
#ifdef IS_MPI |
| 20 |
< |
#include "mpiSimulation.hpp" |
| 20 |
> |
#include "brains/mpiSimulation.hpp" |
| 21 |
|
#endif |
| 22 |
|
|
| 23 |
|
inline double roundMe( double x ){ |
| 57 |
|
useInitXSstate = true; |
| 58 |
|
|
| 59 |
|
usePBC = 0; |
| 60 |
< |
useLJ = 0; |
| 61 |
< |
useSticky = 0; |
| 60 |
> |
useDirectionalAtoms = 0; |
| 61 |
> |
useLennardJones = 0; |
| 62 |
> |
useElectrostatics = 0; |
| 63 |
|
useCharges = 0; |
| 64 |
|
useDipoles = 0; |
| 65 |
< |
useReactionField = 0; |
| 66 |
< |
useGB = 0; |
| 65 |
> |
useSticky = 0; |
| 66 |
> |
useGayBerne = 0; |
| 67 |
|
useEAM = 0; |
| 68 |
+ |
useShapes = 0; |
| 69 |
+ |
useFLARB = 0; |
| 70 |
+ |
|
| 71 |
|
useSolidThermInt = 0; |
| 72 |
|
useLiquidThermInt = 0; |
| 73 |
|
|
| 82 |
|
|
| 83 |
|
ngroup = 0; |
| 84 |
|
|
| 79 |
– |
wrapMeSimInfo( this ); |
| 85 |
|
} |
| 86 |
|
|
| 87 |
|
|
| 137 |
|
} |
| 138 |
|
} |
| 139 |
|
|
| 140 |
< |
setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
| 140 |
> |
setFortranBox(FortranHmat, FortranHmatInv, &orthoRhombic); |
| 141 |
|
|
| 142 |
|
} |
| 143 |
|
|
| 437 |
|
} |
| 438 |
|
|
| 439 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 440 |
< |
//fInfo.SIM_uses_LJ = 0; |
| 441 |
< |
fInfo.SIM_uses_LJ = useLJ; |
| 442 |
< |
fInfo.SIM_uses_sticky = useSticky; |
| 443 |
< |
//fInfo.SIM_uses_sticky = 0; |
| 444 |
< |
fInfo.SIM_uses_charges = useCharges; |
| 445 |
< |
fInfo.SIM_uses_dipoles = useDipoles; |
| 446 |
< |
//fInfo.SIM_uses_dipoles = 0; |
| 447 |
< |
fInfo.SIM_uses_RF = useReactionField; |
| 448 |
< |
//fInfo.SIM_uses_RF = 0; |
| 449 |
< |
fInfo.SIM_uses_GB = useGB; |
| 440 |
> |
|
| 441 |
> |
if (useSticky || useDipoles || useGayBerne || useShapes) { |
| 442 |
> |
useDirectionalAtoms = 1; |
| 443 |
> |
fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms; |
| 444 |
> |
} |
| 445 |
> |
|
| 446 |
> |
fInfo.SIM_uses_LennardJones = useLennardJones; |
| 447 |
> |
|
| 448 |
> |
if (useCharges || useDipoles) { |
| 449 |
> |
useElectrostatics = 1; |
| 450 |
> |
fInfo.SIM_uses_Electrostatics = useElectrostatics; |
| 451 |
> |
} |
| 452 |
> |
|
| 453 |
> |
fInfo.SIM_uses_Charges = useCharges; |
| 454 |
> |
fInfo.SIM_uses_Dipoles = useDipoles; |
| 455 |
> |
fInfo.SIM_uses_Sticky = useSticky; |
| 456 |
> |
fInfo.SIM_uses_GayBerne = useGayBerne; |
| 457 |
|
fInfo.SIM_uses_EAM = useEAM; |
| 458 |
+ |
fInfo.SIM_uses_Shapes = useShapes; |
| 459 |
+ |
fInfo.SIM_uses_FLARB = useFLARB; |
| 460 |
+ |
fInfo.SIM_uses_RF = useReactionField; |
| 461 |
|
|
| 462 |
|
n_exclude = excludes->getSize(); |
| 463 |
|
excl = excludes->getFortranArray(); |
| 474 |
|
//it may not be a good idea to pass the address of first element in vector |
| 475 |
|
//since c++ standard does not require vector to be stored continuously in meomory |
| 476 |
|
//Most of the compilers will organize the memory of vector continuously |
| 477 |
< |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
| 477 |
> |
setFortranSim( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
| 478 |
|
&nGlobalExcludes, globalExcludes, molMembershipArray, |
| 479 |
|
&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); |
| 480 |
|
|
| 504 |
|
rCut = theRcut; |
| 505 |
|
rList = rCut + 1.0; |
| 506 |
|
|
| 507 |
< |
notifyFortranCutOffs( &rCut, &rSw, &rList ); |
| 507 |
> |
notifyFortranCutoffs( &rCut, &rSw, &rList ); |
| 508 |
|
} |
| 509 |
|
|
| 510 |
|
void SimInfo::setDefaultRcut( double theRcut, double theRsw ){ |
