| 191 |
|
|
| 192 |
|
if( oldOrtho != orthoRhombic ){ |
| 193 |
|
|
| 194 |
< |
if( orthoRhombic ){ |
| 194 |
> |
if( orthoRhombic ) { |
| 195 |
|
sprintf( painCave.errMsg, |
| 196 |
< |
"OOPSE is switching from the default Non-Orthorhombic\n" |
| 196 |
> |
"\n\tOOPSE is switching from the default Non-Orthorhombic\n" |
| 197 |
|
"\tto the faster Orthorhombic periodic boundary computations.\n" |
| 198 |
|
"\tThis is usually a good thing, but if you wan't the\n" |
| 199 |
|
"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n" |
| 200 |
|
"\tvariable ( currently set to %G ) smaller.\n", |
| 201 |
|
orthoTolerance); |
| 202 |
+ |
painCave.severity = OOPSE_INFO; |
| 203 |
|
simError(); |
| 204 |
|
} |
| 205 |
|
else { |
| 206 |
|
sprintf( painCave.errMsg, |
| 207 |
< |
"OOPSE is switching from the faster Orthorhombic to the more\n" |
| 207 |
> |
"\n\tOOPSE is switching from the faster Orthorhombic to the more\n" |
| 208 |
|
"\tflexible Non-Orthorhombic periodic boundary computations.\n" |
| 209 |
|
"\tThis is usually because the box has deformed under\n" |
| 210 |
|
"\tNPTf integration. If you wan't to live on the edge with\n" |
| 211 |
|
"\tthe Orthorhombic computations, make the orthoBoxTolerance\n" |
| 212 |
|
"\tvariable ( currently set to %G ) larger.\n", |
| 213 |
|
orthoTolerance); |
| 214 |
+ |
painCave.severity = OOPSE_WARNING; |
| 215 |
|
simError(); |
| 216 |
|
} |
| 217 |
|
} |
| 461 |
|
//Most of the compilers will organize the memory of vector continuously |
| 462 |
|
setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
| 463 |
|
&nGlobalExcludes, globalExcludes, molMembershipArray, |
| 464 |
< |
&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); |
| 465 |
< |
|
| 464 |
> |
&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError); |
| 465 |
> |
|
| 466 |
|
if( isError ){ |
| 467 |
|
|
| 468 |
|
sprintf( painCave.errMsg, |
| 506 |
|
|
| 507 |
|
if( rCut > maxCutoff ){ |
| 508 |
|
sprintf( painCave.errMsg, |
| 509 |
< |
"cutoffRadius is too large for the current periodic box.\n" |
| 509 |
> |
"\n\tcutoffRadius is too large for the current periodic box.\n" |
| 510 |
|
"\tCurrent Value of cutoffRadius = %G at time %G\n " |
| 511 |
|
"\tThis is larger than half of at least one of the\n" |
| 512 |
|
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 518 |
|
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 519 |
|
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 520 |
|
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
| 521 |
+ |
painCave.severity = OOPSE_ERROR; |
| 522 |
|
painCave.isFatal = 1; |
| 523 |
|
simError(); |
| 524 |
|
} |
| 525 |
|
} else { |
| 526 |
|
// initialize this stuff before using it, OK? |
| 527 |
|
sprintf( painCave.errMsg, |
| 528 |
< |
"Trying to check cutoffs without a box.\n" |
| 528 |
> |
"\n\tTrying to check cutoffs without a box.\n" |
| 529 |
|
"\tOOPSE should have better programmers than that.\n" ); |
| 530 |
+ |
painCave.severity = OOPSE_ERROR; |
| 531 |
|
painCave.isFatal = 1; |
| 532 |
|
simError(); |
| 533 |
|
} |
| 600 |
|
#endif |
| 601 |
|
for (int i = 0; i < numAtom; i++) |
| 602 |
|
FglobalGroupMembership.push_back(globalGroupMembership[i] + 1); |
| 603 |
+ |
|
| 604 |
|
|
| 605 |
|
myMols = info->molecules; |
| 606 |
|
numMol = info->n_mol; |
