Changeset 543ce4 for molecuilder/src/bondgraph.cpp

Timestamp:

Nov 4, 2009, 7:56:04 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

4ef101, aa8542

Parents:

ec70ec

Message:

Huge change from ofstream * (const) out --> Log().

• first shift was done via regular expressions
• then via error messages from the code
• note that class atom, class element and class molecule kept in parts their output stream, was they print to file.
• make check runs fine
• MISSING: Verbosity is not fixed for everything (i.e. if no endl; is present and next has Verbose(0) ...)

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

File:

• molecuilder/src/bondgraph.cpp (modified) (7 diffs)

molecuilder/src/bondgraph.cpp

@@ -11 +11 @@
 #include "bondgraph.hpp"
 #include "element.hpp"
+#include "log.hpp"
 #include "molecule.hpp"
 #include "parser.hpp"
@@ -39 +40 @@
  * \return true - success in parsing file, false - failed to parse the file
  */
-bool BondGraph::LoadBondLengthTable(ofstream * const out, const string &filename)
+bool BondGraph::LoadBondLengthTable(const string &filename)
 {
   bool status = true;
@@ -46 +47 @@
   // allocate MatrixContainer
   if (BondLengthMatrix != NULL) {
-    *out << "MatrixContainer for Bond length already present, removing." << endl;
+    Log() << Verbose(1) << "MatrixContainer for Bond length already present, removing." << endl;
     delete(BondLengthMatrix);
   }
@@ -77 +78 @@
  * \return true - success, false - failed to construct bond structure
  */
-bool BondGraph::ConstructBondGraph(ofstream * const out, molecule * const mol)
+bool BondGraph::ConstructBondGraph(molecule * const mol)
 {
   bool status = true;
@@ -85 +86 @@
 
   if (BondLengthMatrix == NULL) { // no bond length matrix parsed?
-    SetMaxDistanceToMaxOfCovalentRadii(out, mol);
-    mol->CreateAdjacencyList(out, max_distance, IsAngstroem, &BondGraph::CovalentMinMaxDistance, this);
+    SetMaxDistanceToMaxOfCovalentRadii(mol);
+    mol->CreateAdjacencyList(max_distance, IsAngstroem, &BondGraph::CovalentMinMaxDistance, this);
   } else
-    mol->CreateAdjacencyList(out, max_distance, IsAngstroem, &BondGraph::BondLengthMatrixMinMaxDistance, this);
+    mol->CreateAdjacencyList(max_distance, IsAngstroem, &BondGraph::BondLengthMatrixMinMaxDistance, this);
 
   return status;
@@ -110 +111 @@
  * \param *mol molecule with all atoms and their respective elements.
  */
-double BondGraph::SetMaxDistanceToMaxOfCovalentRadii(ofstream * const out, const molecule * const mol)
+double BondGraph::SetMaxDistanceToMaxOfCovalentRadii(const molecule * const mol)
 {
   max_distance = 0.;
@@ -152 +153 @@
 {
   if (BondLengthMatrix == NULL) {// safety measure if no matrix has been parsed yet
-    cerr << Verbose(1) << "WARNING:  BondLengthMatrixMinMaxDistance() called without having parsed the bond length matrix yet!" << endl;
+    eLog() << Verbose(1) << "WARNING:  BondLengthMatrixMinMaxDistance() called without having parsed the bond length matrix yet!" << endl;
     CovalentMinMaxDistance(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
   } else {