| 1 |
#include <cstdlib> |
| 2 |
#include <cstring> |
| 3 |
|
| 4 |
|
| 5 |
#include "SimInfo.hpp" |
| 6 |
#define __C |
| 7 |
#include "fSimulation.h" |
| 8 |
#include "simError.h" |
| 9 |
|
| 10 |
#include "fortranWrappers.hpp" |
| 11 |
|
| 12 |
SimInfo* currentInfo; |
| 13 |
|
| 14 |
SimInfo::SimInfo(){ |
| 15 |
excludes = NULL; |
| 16 |
n_constraints = 0; |
| 17 |
n_oriented = 0; |
| 18 |
n_dipoles = 0; |
| 19 |
the_integrator = NULL; |
| 20 |
setTemp = 0; |
| 21 |
thermalTime = 0.0; |
| 22 |
rCut = 0.0; |
| 23 |
|
| 24 |
usePBC = 0; |
| 25 |
useLJ = 0; |
| 26 |
useSticky = 0; |
| 27 |
useDipole = 0; |
| 28 |
useReactionField = 0; |
| 29 |
useGB = 0; |
| 30 |
useEAM = 0; |
| 31 |
|
| 32 |
|
| 33 |
|
| 34 |
wrapMeSimInfo( this ); |
| 35 |
} |
| 36 |
|
| 37 |
void SimInfo::refreshSim(){ |
| 38 |
|
| 39 |
simtype fInfo; |
| 40 |
int isError; |
| 41 |
int* excl; |
| 42 |
|
| 43 |
fInfo.box[0] = box_x; |
| 44 |
fInfo.box[1] = box_y; |
| 45 |
fInfo.box[2] = box_z; |
| 46 |
|
| 47 |
fInfo.rlist = rList; |
| 48 |
fInfo.rcut = rCut; |
| 49 |
fInfo.rrf = ecr; |
| 50 |
fInfo.rt = ecr - est; |
| 51 |
fInfo.dielect = dielectric; |
| 52 |
|
| 53 |
fInfo.SIM_uses_PBC = usePBC; |
| 54 |
// fInfo.SIM_uses_LJ = useLJ; |
| 55 |
fInfo.SIM_uses_LJ = 0; |
| 56 |
//fInfo.SIM_uses_sticky = useSticky; |
| 57 |
fInfo.SIM_uses_sticky = 0; |
| 58 |
fInfo.SIM_uses_dipoles = useDipole; |
| 59 |
//fInfo.SIM_uses_dipoles = 0; |
| 60 |
fInfo.SIM_uses_RF = useReactionField; |
| 61 |
fInfo.SIM_uses_GB = useGB; |
| 62 |
fInfo.SIM_uses_EAM = useEAM; |
| 63 |
|
| 64 |
excl = Exclude::getArray(); |
| 65 |
|
| 66 |
isError = 0; |
| 67 |
|
| 68 |
fInfo; |
| 69 |
n_atoms; |
| 70 |
identArray; |
| 71 |
n_exclude; |
| 72 |
excludes; |
| 73 |
nGlobalExcludes; |
| 74 |
globalExcludes; |
| 75 |
isError; |
| 76 |
|
| 77 |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 78 |
&nGlobalExcludes, globalExcludes, &isError ); |
| 79 |
|
| 80 |
if( isError ){ |
| 81 |
|
| 82 |
sprintf( painCave.errMsg, |
| 83 |
"There was an error setting the simulation information in fortran.\n" ); |
| 84 |
painCave.isFatal = 1; |
| 85 |
simError(); |
| 86 |
} |
| 87 |
|
| 88 |
#ifdef IS_MPI |
| 89 |
sprintf( checkPointMsg, |
| 90 |
"succesfully sent the simulation information to fortran.\n"); |
| 91 |
MPIcheckPoint(); |
| 92 |
#endif // is_mpi |
| 93 |
} |
| 94 |
|
