78 |
|
restTime_ = simParam->getStatusTime(); |
79 |
|
} else { |
80 |
|
sprintf(painCave.errMsg, |
81 |
< |
"Restraint warning: If you use restraints without setting\n", |
82 |
< |
"\tstatusTime, no restraint data will be written to the rest\n", |
81 |
> |
"Restraint warning: If you use restraints without setting\n" |
82 |
> |
"\tstatusTime, no restraint data will be written to the rest\n" |
83 |
|
"\tfile.\n"); |
84 |
|
painCave.isFatal = 0; |
85 |
|
simError(); |
148 |
|
if (stamp[i]->haveRestrainedSwingXAngle()) { |
149 |
|
rest->setRestrainedSwingXAngle(stamp[i]->getRestrainedSwingXAngle() * M_PI/180.0); |
150 |
|
} |
151 |
+ |
if (stamp[i]->havePrint()) { |
152 |
+ |
rest->setPrintRestraint(stamp[i]->getPrint()); |
153 |
+ |
} |
154 |
|
|
155 |
|
restraints_.push_back(rest); |
156 |
|
mol->addProperty(new RestraintData("Restraint", rest)); |
173 |
|
|
174 |
|
SelectionEvaluator evaluator(info); |
175 |
|
SelectionManager seleMan(info); |
176 |
< |
|
176 |
> |
|
177 |
|
evaluator.loadScriptString(objectSelection); |
178 |
|
seleMan.setSelectionSet(evaluator.evaluate()); |
179 |
|
int selectionCount = seleMan.getSelectionCount(); |
214 |
|
} |
215 |
|
if (stamp[i]->haveRestrainedSwingYAngle()) { |
216 |
|
rest->setRestrainedSwingYAngle(stamp[i]->getRestrainedSwingYAngle()); |
217 |
< |
} |
217 |
> |
} |
218 |
> |
if (stamp[i]->havePrint()) { |
219 |
> |
rest->setPrintRestraint(stamp[i]->getPrint()); |
220 |
> |
} |
221 |
> |
|
222 |
|
restraints_.push_back(rest); |
223 |
|
sd->addProperty(new RestraintData("Restraint", rest)); |
224 |
|
restrainedObjs_.push_back(sd); |
364 |
|
unscaledPotential_ += mRest->getUnscaledPotential(); |
365 |
|
|
366 |
|
restInfo = mRest->getRestraintInfo(); |
367 |
< |
restInfo_.push_back(restInfo); |
367 |
> |
|
368 |
> |
// only collect data on restraints that we're going to print: |
369 |
> |
if (mRest->getPrintRestraint()) |
370 |
> |
restInfo_.push_back(restInfo); |
371 |
|
} |
372 |
|
|
373 |
|
for(ro=restrainedObjs_.begin(); ro != restrainedObjs_.end(); ++ro){ |
428 |
|
unscaledPotential_ += oRest->getUnscaledPotential(); |
429 |
|
|
430 |
|
restInfo = oRest->getRestraintInfo(); |
431 |
< |
restInfo_.push_back(restInfo); |
431 |
> |
|
432 |
> |
// only collect data on restraints that we're going to print: |
433 |
> |
if (oRest->getPrintRestraint()) |
434 |
> |
restInfo_.push_back(restInfo); |
435 |
|
} |
436 |
|
|
437 |
|
return unscaledPotential_ * scalingFactor; |