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#include "fortranWrappers.hpp" |
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|
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#endif |
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|
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SimInfo* currentInfo; |
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|
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SimInfo::SimInfo(){ |
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n_constraints = 0; |
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n_oriented = 0; |
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n_dipoles = 0; |
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ndf = 0; |
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ndfRaw = 0; |
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the_integrator = NULL; |
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setTemp = 0; |
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thermalTime = 0.0; |
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useGB = 0; |
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useEAM = 0; |
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|
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wrapMeSimInfo( this ); |
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} |
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|
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void SimInfo::setBox(double newBox[3]) { |
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double smallestBox, maxCutoff; |
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int status; |
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box_x = newBox[0]; |
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box_y = newBox[1]; |
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box_z = newBox[2]; |
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setFortranBoxSize(newBox); |
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|
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< |
wrapMeSimInfo( this ); |
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smallestBox = box_x; |
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if (box_y < smallestBox) smallestBox = box_y; |
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if (box_z < smallestBox) smallestBox = box_z; |
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|
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maxCutoff = smallestBox / 2.0; |
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|
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if (rList > maxCutoff) { |
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sprintf( painCave.errMsg, |
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"New Box size is forcing neighborlist radius down to %lf\n", |
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maxCutoff ); |
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painCave.isFatal = 0; |
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> |
simError(); |
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|
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rList = maxCutoff; |
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|
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> |
sprintf( painCave.errMsg, |
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"New Box size is forcing cutoff radius down to %lf\n", |
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maxCutoff - 1.0 ); |
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> |
painCave.isFatal = 0; |
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> |
simError(); |
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|
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rCut = rList - 1.0; |
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|
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// list radius changed so we have to refresh the simulation structure. |
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refreshSim(); |
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} |
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> |
|
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> |
if (rCut > maxCutoff) { |
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sprintf( painCave.errMsg, |
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"New Box size is forcing cutoff radius down to %lf\n", |
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> |
maxCutoff ); |
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> |
painCave.isFatal = 0; |
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> |
simError(); |
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> |
|
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> |
status = 0; |
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> |
LJ_new_rcut(&rCut, &status); |
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> |
if (status != 0) { |
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sprintf( painCave.errMsg, |
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> |
"Error in recomputing LJ shifts based on new rcut\n"); |
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> |
painCave.isFatal = 1; |
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> |
simError(); |
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> |
} |
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> |
} |
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} |
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|
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void SimInfo::getBox(double theBox[3]) { |
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theBox[0] = box_x; |
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theBox[1] = box_y; |
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theBox[2] = box_z; |
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} |
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|
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int SimInfo::getNDF(){ |
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int ndf_local, ndf; |
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|
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ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; |
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
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#else |
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ndf = ndf_local; |
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+ |
#endif |
110 |
+ |
|
111 |
+ |
ndf = ndf - 3; |
112 |
+ |
|
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+ |
return ndf; |
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} |
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|
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int SimInfo::getNDFraw() { |
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int ndfRaw_local, ndfRaw; |
118 |
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|
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// Raw degrees of freedom that we have to set |
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ndfRaw_local = 3 * n_atoms + 3 * n_oriented; |
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|
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#ifdef IS_MPI |
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MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
124 |
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#else |
125 |
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ndfRaw = ndfRaw_local; |
126 |
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#endif |
127 |
+ |
|
128 |
+ |
return ndfRaw; |
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} |
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|
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|
void SimInfo::refreshSim(){ |
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|
|
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|
simtype fInfo; |
134 |
|
int isError; |
135 |
+ |
int n_global; |
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|
int* excl; |
137 |
+ |
|
138 |
+ |
fInfo.rrf = 0.0; |
139 |
+ |
fInfo.rt = 0.0; |
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fInfo.dielect = 0.0; |
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|
|
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|
fInfo.box[0] = box_x; |
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|
fInfo.box[1] = box_y; |
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|
|
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|
fInfo.rlist = rList; |
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|
fInfo.rcut = rCut; |
49 |
– |
fInfo.rrf = ecr; |
50 |
– |
fInfo.rt = ecr - est; |
51 |
– |
fInfo.dielect = dielectric; |
148 |
|
|
149 |
+ |
if( useDipole ){ |
150 |
+ |
fInfo.rrf = ecr; |
151 |
+ |
fInfo.rt = ecr - est; |
152 |
+ |
if( useReactionField )fInfo.dielect = dielectric; |
153 |
+ |
} |
154 |
+ |
|
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|
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 |
+ |
|
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|
isError = 0; |
176 |
|
|
177 |
< |
// fInfo; |
178 |
< |
// n_atoms; |
179 |
< |
// identArray; |
72 |
< |
// n_exclude; |
73 |
< |
// excludes; |
74 |
< |
// nGlobalExcludes; |
75 |
< |
// globalExcludes; |
76 |
< |
// isError; |
177 |
> |
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
178 |
> |
&nGlobalExcludes, globalExcludes, molMembershipArray, |
179 |
> |
&isError ); |
180 |
|
|
78 |
– |
setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
79 |
– |
&nGlobalExcludes, globalExcludes, &isError ); |
80 |
– |
|
181 |
|
if( isError ){ |
182 |
|
|
183 |
|
sprintf( painCave.errMsg, |
191 |
|
"succesfully sent the simulation information to fortran.\n"); |
192 |
|
MPIcheckPoint(); |
193 |
|
#endif // is_mpi |
194 |
+ |
|
195 |
+ |
this->ndf = this->getNDF(); |
196 |
+ |
this->ndfRaw = this->getNDFraw(); |
197 |
+ |
|
198 |
|
} |
199 |
|
|