--- trunk/src/restraints/RestraintForceManager.cpp	2009/09/07 16:31:51	1360
+++ trunk/src/restraints/RestraintForceManager.cpp	2009/10/16 20:42:29	1366
@@ -78,8 +78,8 @@ namespace oopse {
       restTime_ = simParam->getStatusTime();
     } else {
       sprintf(painCave.errMsg,
-              "Restraint warning: If you use restraints without setting\n",
-              "\tstatusTime, no restraint data will be written to the rest\n",
+              "Restraint warning: If you use restraints without setting\n"
+              "\tstatusTime, no restraint data will be written to the rest\n"
               "\tfile.\n");
       painCave.isFatal = 0;
       simError();
@@ -109,15 +109,44 @@ namespace oopse {
           molIndex = stamp[i]->getMolIndex();
         }
         
-        Molecule* mol = info_->getMoleculeByGlobalIndex(molIndex);
-        
-        if (mol == NULL) {
+        if (molIndex < 0) {
           sprintf(painCave.errMsg,
-                  "Restraint Error: A molecular restraint was specified, but\n"
-                  "\tno molecule was found with global index %d.\n",
-                  molIndex);
+                  "Restraint Error: A molecular restraint was specified\n"
+                  "\twith a molIndex that was less than 0\n");
           painCave.isFatal = 1;
           simError();      
+        }
+        if (molIndex >= info_->getNGlobalMolecules()) {
+          sprintf(painCave.errMsg,
+                  "Restraint Error: A molecular restraint was specified with\n"
+                  "\ta molIndex that was greater than the total number of molecules\n");
+          painCave.isFatal = 1;
+          simError();      
+        }
+       
+        Molecule* mol = info_->getMoleculeByGlobalIndex(molIndex);
+        
+        if (mol == NULL) {
+#ifdef IS_MPI
+          // getMoleculeByGlobalIndex returns a NULL in parallel if
+          // this proc doesn't have the molecule.  Do a quick check to
+          // make sure another processor is supposed to have it.
+         
+          int myrank = MPI::COMM_WORLD.Get_rank();
+          if (info_->getMolToProc(molIndex) == myrank) {
+            // If we were supposed to have it but got a null, then freak out.
+#endif
+
+            sprintf(painCave.errMsg,
+                    "Restraint Error: A molecular restraint was specified, but\n"
+                    "\tno molecule was found with global index %d.\n",
+                    molIndex);
+            painCave.isFatal = 1;
+            simError();     
+
+#ifdef IS_MPI
+          }
+#endif
         }
         
         MolecularRestraint* rest = new MolecularRestraint();
@@ -148,6 +177,9 @@ namespace oopse {
         if (stamp[i]->haveRestrainedSwingXAngle()) {
           rest->setRestrainedSwingXAngle(stamp[i]->getRestrainedSwingXAngle() * M_PI/180.0);
         }
+        if (stamp[i]->havePrint()) {
+          rest->setPrintRestraint(stamp[i]->getPrint());
+        }
 
         restraints_.push_back(rest);
         mol->addProperty(new RestraintData("Restraint", rest));
@@ -170,7 +202,7 @@ namespace oopse {
 
         SelectionEvaluator evaluator(info);
         SelectionManager seleMan(info);
-        
+                
         evaluator.loadScriptString(objectSelection);
         seleMan.setSelectionSet(evaluator.evaluate());        
         int selectionCount = seleMan.getSelectionCount();
@@ -211,7 +243,11 @@ namespace oopse {
           }
           if (stamp[i]->haveRestrainedSwingYAngle()) {
             rest->setRestrainedSwingYAngle(stamp[i]->getRestrainedSwingYAngle());
-          }         
+          }     
+          if (stamp[i]->havePrint()) {
+            rest->setPrintRestraint(stamp[i]->getPrint());
+          }
+    
           restraints_.push_back(rest);
           sd->addProperty(new RestraintData("Restraint", rest));
           restrainedObjs_.push_back(sd);                    
@@ -357,7 +393,10 @@ namespace oopse {
       unscaledPotential_ += mRest->getUnscaledPotential();
 
       restInfo = mRest->getRestraintInfo();
-      restInfo_.push_back(restInfo);
+
+      // only collect data on restraints that we're going to print:
+      if (mRest->getPrintRestraint()) 
+        restInfo_.push_back(restInfo);
     }
 
     for(ro=restrainedObjs_.begin(); ro != restrainedObjs_.end(); ++ro){
@@ -418,7 +457,10 @@ namespace oopse {
       unscaledPotential_ += oRest->getUnscaledPotential();
 
       restInfo = oRest->getRestraintInfo();
-      restInfo_.push_back(restInfo);
+
+      // only collect data on restraints that we're going to print:
+      if (oRest->getPrintRestraint()) 
+        restInfo_.push_back(restInfo);
     }
 
     return unscaledPotential_ * scalingFactor;