| 1 |
mmeineke |
377 |
#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 |
mmeineke |
420 |
rCut = 0.0; |
| 23 |
mmeineke |
377 |
|
| 24 |
|
|
usePBC = 0; |
| 25 |
|
|
useLJ = 0; |
| 26 |
|
|
useSticky = 0; |
| 27 |
|
|
useDipole = 0; |
| 28 |
|
|
useReactionField = 0; |
| 29 |
|
|
useGB = 0; |
| 30 |
|
|
useEAM = 0; |
| 31 |
|
|
|
| 32 |
gezelter |
457 |
wrapMeSimInfo( this ); |
| 33 |
|
|
} |
| 34 |
mmeineke |
377 |
|
| 35 |
gezelter |
457 |
void SimInfo::setBox(double newBox[3]) { |
| 36 |
|
|
box_x = newBox[0]; |
| 37 |
|
|
box_y = newBox[1]; |
| 38 |
|
|
box_z = newBox[2]; |
| 39 |
|
|
setFortranBoxSize(newBox); |
| 40 |
|
|
} |
| 41 |
mmeineke |
377 |
|
| 42 |
gezelter |
457 |
void SimInfo::getBox(double theBox[3]) { |
| 43 |
|
|
theBox[0] = box_x; |
| 44 |
|
|
theBox[1] = box_y; |
| 45 |
|
|
theBox[2] = box_z; |
| 46 |
mmeineke |
377 |
} |
| 47 |
gezelter |
457 |
|
| 48 |
mmeineke |
377 |
void SimInfo::refreshSim(){ |
| 49 |
|
|
|
| 50 |
|
|
simtype fInfo; |
| 51 |
|
|
int isError; |
| 52 |
mmeineke |
424 |
int* excl; |
| 53 |
mmeineke |
377 |
|
| 54 |
|
|
fInfo.box[0] = box_x; |
| 55 |
|
|
fInfo.box[1] = box_y; |
| 56 |
|
|
fInfo.box[2] = box_z; |
| 57 |
|
|
|
| 58 |
|
|
fInfo.rlist = rList; |
| 59 |
|
|
fInfo.rcut = rCut; |
| 60 |
gezelter |
394 |
fInfo.rrf = ecr; |
| 61 |
|
|
fInfo.rt = ecr - est; |
| 62 |
mmeineke |
377 |
fInfo.dielect = dielectric; |
| 63 |
|
|
|
| 64 |
|
|
fInfo.SIM_uses_PBC = usePBC; |
| 65 |
mmeineke |
443 |
//fInfo.SIM_uses_LJ = 0; |
| 66 |
chuckv |
439 |
fInfo.SIM_uses_LJ = useLJ; |
| 67 |
mmeineke |
443 |
fInfo.SIM_uses_sticky = useSticky; |
| 68 |
|
|
//fInfo.SIM_uses_sticky = 0; |
| 69 |
gezelter |
394 |
fInfo.SIM_uses_dipoles = useDipole; |
| 70 |
mmeineke |
402 |
//fInfo.SIM_uses_dipoles = 0; |
| 71 |
mmeineke |
443 |
//fInfo.SIM_uses_RF = useReactionField; |
| 72 |
|
|
fInfo.SIM_uses_RF = 0; |
| 73 |
mmeineke |
377 |
fInfo.SIM_uses_GB = useGB; |
| 74 |
|
|
fInfo.SIM_uses_EAM = useEAM; |
| 75 |
|
|
|
| 76 |
mmeineke |
424 |
excl = Exclude::getArray(); |
| 77 |
mmeineke |
377 |
|
| 78 |
|
|
isError = 0; |
| 79 |
|
|
|
| 80 |
chuckv |
441 |
// fInfo; |
| 81 |
|
|
// n_atoms; |
| 82 |
|
|
// identArray; |
| 83 |
|
|
// n_exclude; |
| 84 |
|
|
// excludes; |
| 85 |
|
|
// nGlobalExcludes; |
| 86 |
|
|
// globalExcludes; |
| 87 |
|
|
// isError; |
| 88 |
mmeineke |
377 |
|
| 89 |
mmeineke |
424 |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 90 |
|
|
&nGlobalExcludes, globalExcludes, &isError ); |
| 91 |
mmeineke |
377 |
|
| 92 |
|
|
if( isError ){ |
| 93 |
|
|
|
| 94 |
|
|
sprintf( painCave.errMsg, |
| 95 |
|
|
"There was an error setting the simulation information in fortran.\n" ); |
| 96 |
|
|
painCave.isFatal = 1; |
| 97 |
|
|
simError(); |
| 98 |
|
|
} |
| 99 |
|
|
|
| 100 |
|
|
#ifdef IS_MPI |
| 101 |
|
|
sprintf( checkPointMsg, |
| 102 |
|
|
"succesfully sent the simulation information to fortran.\n"); |
| 103 |
|
|
MPIcheckPoint(); |
| 104 |
|
|
#endif // is_mpi |
| 105 |
|
|
} |
| 106 |
|
|
|
