Changeset 1f2e46 for molecuilder/src/joiner.cpp

Timestamp:

Apr 22, 2010, 2:00:03 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

423c7b

Parents:

c43766

Message:

Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) << ...);

Most of the files are affected, but this is necessary as if DoLog() says verbosity is not enough, all the stream operators won"t get executed which saves substantial amount of computation time.

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/joiner.cpp (modified) (6 diffs)

molecuilder/src/joiner.cpp

@@ -47 +47 @@
   bool NoHessian = false;
 
-  Log() << Verbose(0) << "Joiner" << endl;
-  Log() << Verbose(0) << "======" << endl;
+  DoLog(0) && (Log() << Verbose(0) << "Joiner" << endl);
+  DoLog(0) && (Log() << Verbose(0) << "======" << endl);
 
   // Get the command line options
   if (argc < 3) {
-    Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> [elementsdb]" << endl;
-    Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl;
-    Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl;
-    Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << " <inputdir> <prefix> [elementsdb]" << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<inputdir>\ttherein the output of a molecuilder fragmentation is expected, each fragment with a subdir containing an energy.all and a forces.all file." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "<prefix>\tprefix of energy and forces file." << endl);
+    DoLog(0) && (Log() << Verbose(0) << "[elementsdb]\tpath to elements database, needed for shieldings." << endl);
     return 1;
   } else {
@@ -77 +77 @@
   if (!Hcorrection.ParseFragmentMatrix(argv[1], "", HCORRECTIONSUFFIX, 0,0)) {
     NoHCorrection = true;
-    Log() << Verbose(0) << "No HCorrection matrices found, skipping these." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "No HCorrection matrices found, skipping these." << endl);
   }
   if (!Force.ParseFragmentMatrix(argv[1], dir, ForcesSuffix, 0,0)) return 1;
   if (!Hessian.ParseFragmentMatrix(argv[1], dir, HessianSuffix, 0,0)) {
     NoHessian = true;
-    Log() << Verbose(0) << "No hessian matrices found, skipping these." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "No hessian matrices found, skipping these." << endl);
   }
   if (periode != NULL) { // also look for PAS values
@@ -146 +146 @@
   for (int BondOrder=0;BondOrder<KeySet.Order;BondOrder++) {
     // --------- sum up energy --------------------
-    Log() << Verbose(0) << "Summing energy of order " << BondOrder+1 << " ..." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "Summing energy of order " << BondOrder+1 << " ..." << endl);
     if (!EnergyFragments.SumSubManyBodyTerms(Energy, KeySet, BondOrder)) return 1;
     if (!NoHCorrection) { 
@@ -155 +155 @@
       if (!Energy.SumSubEnergy(EnergyFragments, NULL, KeySet, BondOrder, 1.)) return 1;
     // --------- sum up Forces --------------------
-    Log() << Verbose(0) << "Summing forces of order " << BondOrder+1 << " ..." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "Summing forces of order " << BondOrder+1 << " ..." << endl);
     if (!ForceFragments.SumSubManyBodyTerms(Force, KeySet, BondOrder)) return 1;
     if (!Force.SumSubForces(ForceFragments, KeySet, BondOrder, 1.)) return 1;
     // --------- sum up Hessian --------------------
     if (!NoHessian) {
-      Log() << Verbose(0) << "Summing Hessian of order " << BondOrder+1 << " ..." << endl;
+      DoLog(0) && (Log() << Verbose(0) << "Summing Hessian of order " << BondOrder+1 << " ..." << endl);
       if (!HessianFragments.SumSubManyBodyTerms(Hessian, KeySet, BondOrder)) return 1;
       if (!Hessian.SumSubHessians(HessianFragments, KeySet, BondOrder, 1.)) return 1;
     }
     if (periode != NULL) { // also look for PAS values
-      Log() << Verbose(0) << "Summing shieldings and susceptibilities of order " << BondOrder+1 << " ..." << endl;
+      DoLog(0) && (Log() << Verbose(0) << "Summing shieldings and susceptibilities of order " << BondOrder+1 << " ..." << endl);
       if (!ShieldingFragments.SumSubManyBodyTerms(Shielding, KeySet, BondOrder)) return 1;
       if (!Shielding.SumSubForces(ShieldingFragments, KeySet, BondOrder, 1.)) return 1;
@@ -179 +179 @@
     prefix.str(" ");
     prefix << dir << OrderSuffix << (BondOrder+1);
-    Log() << Verbose(0) << "Writing files " << argv[1] << prefix.str() << ". ..." << endl;
+    DoLog(0) && (Log() << Verbose(0) << "Writing files " << argv[1] << prefix.str() << ". ..." << endl);
     // energy
     if (!Energy.WriteLastMatrix(argv[1], (prefix.str()).c_str(), EnergySuffix)) return 1;
@@ -244 +244 @@
   delete(periode);
   Free(&dir);
-  Log() << Verbose(0) << "done." << endl;
+  DoLog(0) && (Log() << Verbose(0) << "done." << endl);
   return 0;
 };