| 75 |
|
/** |
| 76 |
|
* setupCutoffs |
| 77 |
|
* |
| 78 |
< |
* Sets the values of cutoffRadius, cutoffMethod, and cutoffPolicy |
| 78 |
> |
* Sets the values of cutoffRadius, switchingRadius, cutoffMethod, |
| 79 |
> |
* and cutoffPolicy |
| 80 |
|
* |
| 81 |
|
* cutoffRadius : realType |
| 82 |
|
* If the cutoffRadius was explicitly set, use that value. |
| 93 |
|
* cutoffPolicy : (one of MIX, MAX, TRADITIONAL) |
| 94 |
|
* If cutoffPolicy was explicitly set, use that choice. |
| 95 |
|
* If cutoffPolicy was not explicitly set, use TRADITIONAL |
| 96 |
+ |
* |
| 97 |
+ |
* switchingRadius : realType |
| 98 |
+ |
* If the cutoffMethod was set to SWITCHED: |
| 99 |
+ |
* If the switchingRadius was explicitly set, use that value |
| 100 |
+ |
* (but do a sanity check first). |
| 101 |
+ |
* If the switchingRadius was not explicitly set: use 0.85 * |
| 102 |
+ |
* cutoffRadius_ |
| 103 |
+ |
* If the cutoffMethod was not set to SWITCHED: |
| 104 |
+ |
* Set switchingRadius equal to cutoffRadius for safety. |
| 105 |
|
*/ |
| 106 |
|
void ForceManager::setupCutoffs() { |
| 107 |
|
|
| 212 |
|
simError(); |
| 213 |
|
cutoffPolicy_ = TRADITIONAL; |
| 214 |
|
} |
| 205 |
– |
fDecomp_->setCutoffPolicy(cutoffPolicy_); |
| 206 |
– |
} |
| 215 |
|
|
| 216 |
< |
/** |
| 217 |
< |
* setupSwitching |
| 210 |
< |
* |
| 211 |
< |
* Sets the values of switchingRadius and |
| 212 |
< |
* If the switchingRadius was explicitly set, use that value (but check it) |
| 213 |
< |
* If the switchingRadius was not explicitly set: use 0.85 * cutoffRadius_ |
| 214 |
< |
*/ |
| 215 |
< |
void ForceManager::setupSwitching() { |
| 216 |
< |
Globals* simParams_ = info_->getSimParams(); |
| 217 |
< |
|
| 216 |
> |
fDecomp_->setCutoffPolicy(cutoffPolicy_); |
| 217 |
> |
|
| 218 |
|
// create the switching function object: |
| 219 |
+ |
|
| 220 |
|
switcher_ = new SwitchingFunction(); |
| 221 |
< |
|
| 222 |
< |
if (simParams_->haveSwitchingRadius()) { |
| 223 |
< |
rSwitch_ = simParams_->getSwitchingRadius(); |
| 224 |
< |
if (rSwitch_ > rCut_) { |
| 221 |
> |
|
| 222 |
> |
if (cutoffMethod_ == SWITCHED) { |
| 223 |
> |
if (simParams_->haveSwitchingRadius()) { |
| 224 |
> |
rSwitch_ = simParams_->getSwitchingRadius(); |
| 225 |
> |
if (rSwitch_ > rCut_) { |
| 226 |
> |
sprintf(painCave.errMsg, |
| 227 |
> |
"ForceManager::setupCutoffs: switchingRadius (%f) is larger " |
| 228 |
> |
"than the cutoffRadius(%f)\n", rSwitch_, rCut_); |
| 229 |
> |
painCave.isFatal = 1; |
| 230 |
> |
painCave.severity = OPENMD_ERROR; |
| 231 |
> |
simError(); |
| 232 |
> |
} |
| 233 |
> |
} else { |
| 234 |
> |
rSwitch_ = 0.85 * rCut_; |
| 235 |
|
sprintf(painCave.errMsg, |
| 236 |
< |
"ForceManager::setupSwitching: switchingRadius (%f) is larger " |
| 237 |
< |
"than the cutoffRadius(%f)\n", rSwitch_, rCut_); |
| 238 |
< |
painCave.isFatal = 1; |
| 239 |
< |
painCave.severity = OPENMD_ERROR; |
| 236 |
> |
"ForceManager::setupCutoffs: No value was set for the switchingRadius.\n" |
| 237 |
> |
"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n" |
| 238 |
> |
"\tswitchingRadius = %f. for this simulation\n", rSwitch_); |
| 239 |
> |
painCave.isFatal = 0; |
| 240 |
> |
painCave.severity = OPENMD_WARNING; |
| 241 |
> |
simError(); |
| 242 |
> |
} |
| 243 |
> |
} else { |
| 244 |
> |
if (simParams_->haveSwitchingRadius()) { |
| 245 |
> |
map<string, CutoffMethod>::const_iterator it; |
| 246 |
> |
string theMeth; |
| 247 |
> |
for (it = stringToCutoffMethod.begin(); |
| 248 |
> |
it != stringToCutoffMethod.end(); ++it) { |
| 249 |
> |
if (it->second == cutoffMethod_) { |
| 250 |
> |
theMeth = it->first; |
| 251 |
> |
break; |
| 252 |
> |
} |
| 253 |
> |
} |
| 254 |
> |
sprintf(painCave.errMsg, |
| 255 |
> |
"ForceManager::setupCutoffs: the cutoffMethod (%s)\n" |
| 256 |
> |
"\tis not set to SWITCHED, so switchingRadius value\n" |
| 257 |
> |
"\twill be ignored for this simulation\n", theMeth.c_str()); |
| 258 |
> |
painCave.isFatal = 0; |
| 259 |
> |
painCave.severity = OPENMD_WARNING; |
| 260 |
|
simError(); |
| 261 |
|
} |
| 262 |
< |
} else { |
| 263 |
< |
rSwitch_ = 0.85 * rCut_; |
| 264 |
< |
sprintf(painCave.errMsg, |
| 234 |
< |
"ForceManager::setupSwitching: No value was set for the switchingRadius.\n" |
| 235 |
< |
"\tOpenMD will use a default value of 85 percent of the cutoffRadius.\n" |
| 236 |
< |
"\tswitchingRadius = %f. for this simulation\n", rSwitch_); |
| 237 |
< |
painCave.isFatal = 0; |
| 238 |
< |
painCave.severity = OPENMD_WARNING; |
| 239 |
< |
simError(); |
| 240 |
< |
} |
| 262 |
> |
|
| 263 |
> |
rSwitch_ = rCut_; |
| 264 |
> |
} |
| 265 |
|
|
| 266 |
|
// Default to cubic switching function. |
| 267 |
|
sft_ = cubic; |
| 303 |
|
// query them for suggested cutoff values |
| 304 |
|
|
| 305 |
|
setupCutoffs(); |
| 282 |
– |
setupSwitching(); |
| 306 |
|
|
| 307 |
|
info_->prepareTopology(); |
| 308 |
|
} |
| 597 |
|
if (rgrpsq < rCutSq) { |
| 598 |
|
idat.rcut = &cuts.first; |
| 599 |
|
if (iLoop == PAIR_LOOP) { |
| 600 |
< |
vij *= 0.0; |
| 600 |
> |
vij = 0.0; |
| 601 |
|
fij = V3Zero; |
| 602 |
|
} |
| 603 |
|
|
| 657 |
|
if (in_switching_region) { |
| 658 |
|
swderiv = vij * dswdr / rgrp; |
| 659 |
|
fg = swderiv * d_grp; |
| 637 |
– |
|
| 660 |
|
fij += fg; |
| 661 |
|
|
| 662 |
|
if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
| 724 |
|
} |
| 725 |
|
|
| 726 |
|
fDecomp_->collectData(); |
| 705 |
– |
|
| 706 |
– |
if ( info_->requiresSkipCorrection() ) { |
| 707 |
– |
|
| 708 |
– |
for (int atom1 = 0; atom1 < fDecomp_->getNAtomsInRow(); atom1++) { |
| 709 |
– |
|
| 710 |
– |
vector<int> skipList = fDecomp_->getSkipsForAtom( atom1 ); |
| 727 |
|
|
| 712 |
– |
for (vector<int>::iterator jb = skipList.begin(); |
| 713 |
– |
jb != skipList.end(); ++jb) { |
| 714 |
– |
|
| 715 |
– |
atom2 = (*jb); |
| 716 |
– |
fDecomp_->fillSkipData(idat, atom1, atom2); |
| 717 |
– |
interactionMan_->doSkipCorrection(idat); |
| 718 |
– |
fDecomp_->unpackSkipData(idat, atom1, atom2); |
| 719 |
– |
|
| 720 |
– |
} |
| 721 |
– |
} |
| 722 |
– |
} |
| 723 |
– |
|
| 728 |
|
if (info_->requiresSelfCorrection()) { |
| 729 |
|
|
| 730 |
|
for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) { |
