| 9 |
|
|
| 10 |
|
#include "fortranWrappers.hpp" |
| 11 |
|
|
| 12 |
+ |
#ifdef IS_MPI |
| 13 |
+ |
#include "mpiSimulation.hpp" |
| 14 |
+ |
#endif |
| 15 |
+ |
|
| 16 |
|
SimInfo* currentInfo; |
| 17 |
|
|
| 18 |
|
SimInfo::SimInfo(){ |
| 132 |
|
|
| 133 |
|
simtype fInfo; |
| 134 |
|
int isError; |
| 135 |
+ |
int n_global; |
| 136 |
|
int* excl; |
| 137 |
+ |
|
| 138 |
+ |
fInfo.rrf = 0.0; |
| 139 |
+ |
fInfo.rt = 0.0; |
| 140 |
+ |
fInfo.dielect = 0.0; |
| 141 |
|
|
| 142 |
|
fInfo.box[0] = box_x; |
| 143 |
|
fInfo.box[1] = box_y; |
| 145 |
|
|
| 146 |
|
fInfo.rlist = rList; |
| 147 |
|
fInfo.rcut = rCut; |
| 139 |
– |
fInfo.rrf = ecr; |
| 140 |
– |
fInfo.rt = ecr - est; |
| 141 |
– |
fInfo.dielect = dielectric; |
| 148 |
|
|
| 149 |
+ |
if( useDipole ){ |
| 150 |
+ |
fInfo.rrf = ecr; |
| 151 |
+ |
fInfo.rt = ecr - est; |
| 152 |
+ |
if( useReactionField )fInfo.dielect = dielectric; |
| 153 |
+ |
} |
| 154 |
+ |
|
| 155 |
|
fInfo.SIM_uses_PBC = usePBC; |
| 156 |
|
//fInfo.SIM_uses_LJ = 0; |
| 157 |
|
fInfo.SIM_uses_LJ = useLJ; |
| 166 |
|
|
| 167 |
|
excl = Exclude::getArray(); |
| 168 |
|
|
| 169 |
+ |
#ifdef IS_MPI |
| 170 |
+ |
n_global = mpiSim->getTotAtoms(); |
| 171 |
+ |
#else |
| 172 |
+ |
n_global = n_atoms; |
| 173 |
+ |
#endif |
| 174 |
+ |
|
| 175 |
|
isError = 0; |
| 176 |
|
|
| 177 |
< |
// fInfo; |
| 178 |
< |
// n_atoms; |
| 179 |
< |
// identArray; |
| 162 |
< |
// n_exclude; |
| 163 |
< |
// excludes; |
| 164 |
< |
// nGlobalExcludes; |
| 165 |
< |
// globalExcludes; |
| 166 |
< |
// isError; |
| 177 |
> |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
| 178 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
| 179 |
> |
&isError ); |
| 180 |
|
|
| 168 |
– |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 169 |
– |
&nGlobalExcludes, globalExcludes, &isError ); |
| 170 |
– |
|
| 181 |
|
if( isError ){ |
| 182 |
|
|
| 183 |
|
sprintf( painCave.errMsg, |
| 192 |
|
MPIcheckPoint(); |
| 193 |
|
#endif // is_mpi |
| 194 |
|
|
| 195 |
< |
ndf = this->getNDF(); |
| 196 |
< |
ndfRaw = this->getNDFraw(); |
| 195 |
> |
this->ndf = this->getNDF(); |
| 196 |
> |
this->ndfRaw = this->getNDFraw(); |
| 197 |
|
|
| 198 |
|
} |
| 199 |
|
|
