Changes in src/molecule_dynamics.cpp [e138de:a67d19]

File:

• src/molecule_dynamics.cpp (modified) (14 diffs)

src/molecule_dynamics.cpp

@@ -207 +207 @@
     doubles++;
   if (doubles >0)
-    Log() << Verbose(2) << "Found " << doubles << " Doubles." << endl;
+    DoLog(2) && (Log() << Verbose(2) << "Found " << doubles << " Doubles." << endl);
   Free(&DoubleList);
 //  Log() << Verbose(2) << zeile1.str() << endl << zeile2.str() << endl;
@@ -249 +249 @@
     Params.DoubleList[Params.DistanceList[Walker->nr]->begin()->second->nr]++;            // increase this target's source count (>1? not injective)
     Params.DistanceIterators[Walker->nr] = Params.DistanceList[Walker->nr]->begin();    // and remember which one we picked
-    Log() << Verbose(2) << *Walker << " starts with distance " << Params.DistanceList[Walker->nr]->begin()->first << "." << endl;
+    DoLog(2) && (Log() << Verbose(2) << *Walker << " starts with distance " << Params.DistanceList[Walker->nr]->begin()->first << "." << endl);
   }
 };
@@ -277 +277 @@
       Params.DistanceIterators[Walker->nr] = NewBase;
       OldPotential = Potential;
-      Log() << Verbose(3) << "Found a new permutation, new potential is " << OldPotential << "." << endl;
+      DoLog(3) && (Log() << Verbose(3) << "Found a new permutation, new potential is " << OldPotential << "." << endl);
     }
   }
@@ -306 +306 @@
   for (int i=mol->AtomCount; i--;) // now each single entry in the DoubleList should be <=1
     if (Params.DoubleList[i] > 1) {
-      eLog() << Verbose(0) << "Failed to create an injective PermutationMap!" << endl;
-      exit(1);
-    }
-  Log() << Verbose(1) << "done." << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Failed to create an injective PermutationMap!" << endl);
+      performCriticalExit();
+    }
+  DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 };
 
@@ -358 +358 @@
   Params.PenaltyConstants[2] = 1e+7;    // just a huge penalty
   // generate the distance list
-  Log() << Verbose(1) << "Allocating, initializting and filling the distance list ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Allocating, initializting and filling the distance list ... " << endl);
   FillDistanceList(this, Params);
 
@@ -365 +365 @@
 
   // make the PermutationMap injective by checking whether we have a non-zero constants[2] term in it
-  Log() << Verbose(1) << "Making the PermutationMap injective ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Making the PermutationMap injective ... " << endl);
   MakeInjectivePermutation(this, Params);
   Free(&Params.DoubleList);
 
   // argument minimise the constrained potential in this injective PermutationMap
-  Log() << Verbose(1) << "Argument minimising the PermutationMap, at current potential " << OldPotential << " ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Argument minimising the PermutationMap." << endl);
   OldPotential = 1e+10;
   round = 0;
   do {
-    Log() << Verbose(2) << "Starting round " << ++round << " ... " << endl;
+    DoLog(2) && (Log() << Verbose(2) << "Starting round " << ++round << ", at current potential " << OldPotential << " ... " << endl);
     OlderPotential = OldPotential;
     do {
@@ -424 +424 @@
             } else {
               Params.DistanceIterators[Runner->nr] = Rider;  // if successful also move the pointer in the iterator list
-              Log() << Verbose(3) << "Found a better permutation, new potential is " << Potential << " vs." << OldPotential << "." << endl;
+              DoLog(3) && (Log() << Verbose(3) << "Found a better permutation, new potential is " << Potential << " vs." << OldPotential << "." << endl);
               OldPotential = Potential;
             }
             if (Potential > Params.PenaltyConstants[2]) {
-              eLog() << Verbose(0) << "ERROR: The two-step permutation procedure did not maintain injectivity!" << endl;
+              DoeLog(1) && (eLog()<< Verbose(1) << "The two-step permutation procedure did not maintain injectivity!" << endl);
               exit(255);
             }
             //Log() << Verbose(0) << endl;
           } else {
-            eLog() << Verbose(0) << "ERROR: " << *Runner << " was not the owner of " << *Sprinter << "!" << endl;
+            DoeLog(1) && (eLog()<< Verbose(1) << *Runner << " was not the owner of " << *Sprinter << "!" << endl);
             exit(255);
           }
@@ -443 +443 @@
     } while (Walker->next != end);
   } while ((OlderPotential - OldPotential) > 1e-3);
-  Log() << Verbose(1) << "done." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 
 
@@ -466 +466 @@
 {
   /// evaluate forces (only the distance to target dependent part) with the final PermutationMap
-  Log() << Verbose(1) << "Calculating forces and adding onto ForceMatrix ... " << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Calculating forces and adding onto ForceMatrix ... " << endl);
   ActOnAllAtoms( &atom::EvaluateConstrainedForce, startstep, endstep, PermutationMap, Force );
-  Log() << Verbose(1) << "done." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "done." << endl);
 };
 
@@ -503 +503 @@
 
   // go through all steps and add the molecular configuration to the list and to the Trajectories of \a this molecule
-  Log() << Verbose(1) << "Filling intermediate " << MaxSteps << " steps with MDSteps of " << MDSteps << "." << endl;
+  DoLog(1) && (Log() << Verbose(1) << "Filling intermediate " << MaxSteps << " steps with MDSteps of " << MDSteps << "." << endl);
   for (int step = 0; step <= MaxSteps; step++) {
     mol = new molecule(elemente);
@@ -568 +568 @@
     // parse file into ForceMatrix
     if (!Force.ParseMatrix(file, 0,0,0)) {
-      eLog() << Verbose(0) << "Could not parse Force Matrix file " << file << "." << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse Force Matrix file " << file << "." << endl);
+      performCriticalExit();
       return false;
     }
     if (Force.RowCounter[0] != AtomCount) {
-      eLog() << Verbose(0) << "Mismatch between number of atoms in file " << Force.RowCounter[0] << " and in molecule " << AtomCount << "." << endl;
+      DoeLog(0) && (eLog()<< Verbose(0) << "Mismatch between number of atoms in file " << Force.RowCounter[0] << " and in molecule " << AtomCount << "." << endl);
+      performCriticalExit();
       return false;
     }
@@ -650 +652 @@
   switch(Thermostat) {
      case None:
-      Log() << Verbose(2) <<  "Applying no thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying no thermostat..." << endl);
       break;
      case Woodcock:
       if ((configuration.ScaleTempStep > 0) && ((MDSteps-1) % configuration.ScaleTempStep == 0)) {
-        Log() << Verbose(2) <<  "Applying Woodcock thermostat..." << endl;
+        DoLog(2) && (Log() << Verbose(2) <<  "Applying Woodcock thermostat..." << endl);
         ActOnAllAtoms( &atom::Thermostat_Woodcock, sqrt(ScaleTempFactor), MDSteps, &ekin );
       }
       break;
      case Gaussian:
-      Log() << Verbose(2) <<  "Applying Gaussian thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Gaussian thermostat..." << endl);
       ActOnAllAtoms( &atom::Thermostat_Gaussian_init, MDSteps, &G, &E );
 
-      Log() << Verbose(1) << "Gaussian Least Constraint constant is " << G/E << "." << endl;
+      DoLog(1) && (Log() << Verbose(1) << "Gaussian Least Constraint constant is " << G/E << "." << endl);
       ActOnAllAtoms( &atom::Thermostat_Gaussian_least_constraint, MDSteps, G/E, &ekin, &configuration);
 
       break;
      case Langevin:
-      Log() << Verbose(2) <<  "Applying Langevin thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Langevin thermostat..." << endl);
       // init random number generator
       gsl_rng_env_setup();
@@ -677 +679 @@
 
      case Berendsen:
-      Log() << Verbose(2) <<  "Applying Berendsen-VanGunsteren thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Berendsen-VanGunsteren thermostat..." << endl);
       ActOnAllAtoms( &atom::Thermostat_Berendsen, MDSteps, ScaleTempFactor, &ekin, &configuration );
       break;
 
      case NoseHoover:
-      Log() << Verbose(2) <<  "Applying Nose-Hoover thermostat..." << endl;
+      DoLog(2) && (Log() << Verbose(2) <<  "Applying Nose-Hoover thermostat..." << endl);
       // dynamically evolve alpha (the additional degree of freedom)
       delta_alpha = 0.;
@@ -688 +690 @@
       delta_alpha = (delta_alpha - (3.*AtomCount+1.) * configuration.TargetTemp)/(configuration.HooverMass*Units2Electronmass);
       configuration.alpha += delta_alpha*configuration.Deltat;
-      Log() << Verbose(3) << "alpha = " << delta_alpha << " * " << configuration.Deltat << " = " << configuration.alpha << "." << endl;
+      DoLog(3) && (Log() << Verbose(3) << "alpha = " << delta_alpha << " * " << configuration.Deltat << " = " << configuration.alpha << "." << endl);
       // apply updated alpha as additional force
       ActOnAllAtoms( &atom::Thermostat_NoseHoover_scale, MDSteps, &ekin, &configuration );
       break;
   }
-  Log() << Verbose(1) << "Kinetic energy is " << ekin << "." << endl;
-};
+  DoLog(1) && (Log() << Verbose(1) << "Kinetic energy is " << ekin << "." << endl);
+};