Changeset d39b2b

Timestamp:

Jul 10, 2012, 1:15:49 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

a8458d

Parents:

203fe4

git-author:

Frederik Heber <heber@…> (07/06/12 18:22:15)

git-committer:

Frederik Heber <heber@…> (07/10/12 13:15:49)

Message:

Extracted printing of Options (keyvals) into own function.

File:

• src/bin/mpqc/mpqc.cc (modified) (3 diffs)

src/bin/mpqc/mpqc.cc

@@ -375 +375 @@
 }
 
+/** Prints current key values.
+ *
+ * \param keyval key value structure
+ * \param opt optimization structure
+ * \param molname name of molecule
+ * \param name of restartfile
+ */
+void printOptions(
+    Ref<KeyVal> &keyval,
+    Ref<Optimize> &opt,
+    const char *molname,
+    const char *restartfile)
+{
+  KeyValValueboolean truevalue(1), falsevalue(0);
+
+  int restart = keyval->booleanvalue("restart",truevalue);
+
+  int checkpoint = keyval->booleanvalue("checkpoint",truevalue);
+
+  int savestate = keyval->booleanvalue("savestate",truevalue);
+
+  int do_energy = keyval->booleanvalue("do_energy",truevalue);
+
+  int do_grad = keyval->booleanvalue("do_gradient",falsevalue);
+
+  int do_opt = keyval->booleanvalue("optimize",truevalue);
+
+  int do_pdb = keyval->booleanvalue("write_pdb",falsevalue);
+
+  int print_mole = keyval->booleanvalue("print_mole",truevalue);
+
+  int print_timings = keyval->booleanvalue("print_timings",truevalue);
+
+  // sanity checks for the benefit of reasonable looking output
+  if (opt.null()) do_opt=0;
+
+  ExEnv::out0() << endl << indent
+       << "MPQC options:" << endl << incindent
+       << indent << "matrixkit     = <"
+       << SCMatrixKit::default_matrixkit()->class_name() << ">" << endl
+       << indent << "filename      = " << molname << endl
+       << indent << "restart_file  = " << restartfile << endl
+       << indent << "restart       = " << (restart ? "yes" : "no") << endl
+       << indent << "checkpoint    = " << (checkpoint ? "yes" : "no") << endl
+       << indent << "savestate     = " << (savestate ? "yes" : "no") << endl
+       << indent << "do_energy     = " << (do_energy ? "yes" : "no") << endl
+       << indent << "do_gradient   = " << (do_grad ? "yes" : "no") << endl
+       << indent << "optimize      = " << (do_opt ? "yes" : "no") << endl
+       << indent << "write_pdb     = " << (do_pdb ? "yes" : "no") << endl
+       << indent << "print_mole    = " << (print_mole ? "yes" : "no") << endl
+       << indent << "print_timings = " << (print_timings ? "yes" : "no")
+       << endl << decindent;
+
+}
+
 int
 try_main(int argc, char *argv[])
@@ -772 +827 @@
 
   int do_energy = keyval->booleanvalue("do_energy",truevalue);
-  
+
   int do_grad = keyval->booleanvalue("do_gradient",falsevalue);
 
   int do_opt = keyval->booleanvalue("optimize",truevalue);
-  
+
   int do_pdb = keyval->booleanvalue("write_pdb",falsevalue);
-  
+
   int print_mole = keyval->booleanvalue("print_mole",truevalue);
-  
+
   int print_timings = keyval->booleanvalue("print_timings",truevalue);
+
+  // print all current options (keyvalues)
+  printOptions(keyval, opt, molname, restartfile);
 
   // see if any pictures are desired
@@ -798 +856 @@
     parsedkv = 0;
   }
-
-  // sanity checks for the benefit of reasonable looking output
-  if (opt.null()) do_opt=0;
-  
-  ExEnv::out0() << endl << indent
-       << "MPQC options:" << endl << incindent
-       << indent << "matrixkit     = <"
-       << SCMatrixKit::default_matrixkit()->class_name() << ">" << endl
-       << indent << "filename      = " << molname << endl
-       << indent << "restart_file  = " << restartfile << endl
-       << indent << "restart       = " << (restart ? "yes" : "no") << endl
-       << indent << "checkpoint    = " << (checkpoint ? "yes" : "no") << endl
-       << indent << "savestate     = " << (savestate ? "yes" : "no") << endl
-       << indent << "do_energy     = " << (do_energy ? "yes" : "no") << endl
-       << indent << "do_gradient   = " << (do_grad ? "yes" : "no") << endl
-       << indent << "optimize      = " << (do_opt ? "yes" : "no") << endl
-       << indent << "write_pdb     = " << (do_pdb ? "yes" : "no") << endl
-       << indent << "print_mole    = " << (print_mole ? "yes" : "no") << endl
-       << indent << "print_timings = " << (print_timings ? "yes" : "no")
-       << endl << decindent;
 
   delete[] restartfile;