Changeset 9b827f for src/bin/mpqc

Timestamp:

Jul 10, 2012, 1:15:50 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

05c6bc

Parents:

dca43b

git-author:

Frederik Heber <heber@…> (07/06/12 19:34:59)

git-committer:

Frederik Heber <heber@…> (07/10/12 13:15:50)

Message:

Extracted setting up of molecular checkpoint file into own function.

File:

• src/bin/mpqc/mpqc.cc (modified) (2 diffs)

src/bin/mpqc/mpqc.cc

@@ -845 +845 @@
 }
 
+char *setMolecularCheckpointFile(
+    Ref<KeyVal> &keyval,
+    Ref<MessageGrp> &grp,
+    Ref<MolecularEnergy> &mole,
+    char *mole_ckpt_file
+    )
+{
+  int checkpoint = keyval->booleanvalue("checkpoint",truevalue);
+  int checkpoint_freq = keyval->intvalue("checkpoint_freq",KeyValValueint(1));
+  if (mole.nonnull()) {
+    MolecularFormula mf(mole->molecule());
+    ExEnv::out0() << endl << indent
+         << "Molecular formula " << mf.formula() << endl;
+    if (checkpoint) {
+      mole->set_checkpoint();
+      if (grp->me() == 0) mole->set_checkpoint_file(mole_ckpt_file);
+      else mole->set_checkpoint_file(devnull);
+      mole->set_checkpoint_freq(checkpoint_freq);
+    }
+  }
+}
 
 int
@@ -992 +1013 @@
   int savestate = keyval->booleanvalue("savestate",truevalue);
 
+  // setup molecular energy and optimization instances
   Ref<MolecularEnergy> mole;
   Ref<Optimize> opt;
 
+  // read in restart file if we do restart
   performRestart(keyval, grp, opt, mole, restartfile);
 
-  if (mole.nonnull()) {
-    MolecularFormula mf(mole->molecule());
-    ExEnv::out0() << endl << indent
-         << "Molecular formula " << mf.formula() << endl;
-    if (checkpoint) {
-      mole->set_checkpoint();
-      if (grp->me() == 0) mole->set_checkpoint_file(mole_ckpt_file);
-      else mole->set_checkpoint_file(devnull);
-      mole->set_checkpoint_freq(checkpoint_freq);
-    }
-  }
+  // setup molecule checkpoint file
+  setMolecularCheckpointFile(keyval, grp, mole, mole_ckpt_file);
   delete[] mole_ckpt_file;