| 9 |
|
|
| 10 |
|
#include "fortranWrappers.hpp" |
| 11 |
|
|
| 12 |
+ |
#ifdef IS_MPI |
| 13 |
+ |
#include "mpiSimulation.hpp" |
| 14 |
+ |
#endif |
| 15 |
+ |
|
| 16 |
|
SimInfo* currentInfo; |
| 17 |
|
|
| 18 |
|
SimInfo::SimInfo(){ |
| 39 |
|
} |
| 40 |
|
|
| 41 |
|
void SimInfo::setBox(double newBox[3]) { |
| 42 |
+ |
double smallestBox, maxCutoff; |
| 43 |
+ |
int status; |
| 44 |
|
box_x = newBox[0]; |
| 45 |
|
box_y = newBox[1]; |
| 46 |
|
box_z = newBox[2]; |
| 47 |
|
setFortranBoxSize(newBox); |
| 48 |
+ |
|
| 49 |
+ |
smallestBox = box_x; |
| 50 |
+ |
if (box_y < smallestBox) smallestBox = box_y; |
| 51 |
+ |
if (box_z < smallestBox) smallestBox = box_z; |
| 52 |
+ |
|
| 53 |
+ |
maxCutoff = smallestBox / 2.0; |
| 54 |
+ |
|
| 55 |
+ |
if (rList > maxCutoff) { |
| 56 |
+ |
sprintf( painCave.errMsg, |
| 57 |
+ |
"New Box size is forcing neighborlist radius down to %lf\n", |
| 58 |
+ |
maxCutoff ); |
| 59 |
+ |
painCave.isFatal = 0; |
| 60 |
+ |
simError(); |
| 61 |
+ |
|
| 62 |
+ |
rList = maxCutoff; |
| 63 |
+ |
|
| 64 |
+ |
sprintf( painCave.errMsg, |
| 65 |
+ |
"New Box size is forcing cutoff radius down to %lf\n", |
| 66 |
+ |
maxCutoff - 1.0 ); |
| 67 |
+ |
painCave.isFatal = 0; |
| 68 |
+ |
simError(); |
| 69 |
+ |
|
| 70 |
+ |
rCut = rList - 1.0; |
| 71 |
+ |
|
| 72 |
+ |
// list radius changed so we have to refresh the simulation structure. |
| 73 |
+ |
refreshSim(); |
| 74 |
+ |
} |
| 75 |
+ |
|
| 76 |
+ |
if (rCut > maxCutoff) { |
| 77 |
+ |
sprintf( painCave.errMsg, |
| 78 |
+ |
"New Box size is forcing cutoff radius down to %lf\n", |
| 79 |
+ |
maxCutoff ); |
| 80 |
+ |
painCave.isFatal = 0; |
| 81 |
+ |
simError(); |
| 82 |
+ |
|
| 83 |
+ |
status = 0; |
| 84 |
+ |
LJ_new_rcut(&rCut, &status); |
| 85 |
+ |
if (status != 0) { |
| 86 |
+ |
sprintf( painCave.errMsg, |
| 87 |
+ |
"Error in recomputing LJ shifts based on new rcut\n"); |
| 88 |
+ |
painCave.isFatal = 1; |
| 89 |
+ |
simError(); |
| 90 |
+ |
} |
| 91 |
+ |
} |
| 92 |
|
} |
| 93 |
|
|
| 94 |
|
void SimInfo::getBox(double theBox[3]) { |
| 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; |
| 93 |
– |
fInfo.rrf = ecr; |
| 94 |
– |
fInfo.rt = ecr - est; |
| 95 |
– |
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; |
| 116 |
< |
// n_exclude; |
| 117 |
< |
// excludes; |
| 118 |
< |
// nGlobalExcludes; |
| 119 |
< |
// globalExcludes; |
| 120 |
< |
// isError; |
| 177 |
> |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
| 178 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
| 179 |
> |
&isError ); |
| 180 |
|
|
| 122 |
– |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
| 123 |
– |
&nGlobalExcludes, globalExcludes, &isError ); |
| 124 |
– |
|
| 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 |
|
|
