Changeset a98b86

Timestamp:

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

Author:

Frederik Heber <heber@…>

Children:

8860a6

Parents:

a8458d

git-author:

Frederik Heber <heber@…> (07/06/12 18:35:39)

git-committer:

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

Message:

Extracted function saveState().

File:

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

src/bin/mpqc/mpqc.cc

@@ -383 +383 @@
  * \param opt optimization structure
  * \param molname name of molecule
- * \param name of restartfile
+ * \param restartfile name of restartfile
  */
 void printOptions(
@@ -429 +429 @@
        << endl << decindent;
 
+}
+
+/** Saves the current state to checkpoint file.
+ *
+ * \param keyval key value structure
+ * \param opt optimization structure
+ * \param grp message group
+ * \param mole MolecularEnergy object
+ * \param molname name of molecule
+ * \param ckptfile name of check point file
+ */
+void saveState(
+    char *wfn_file,
+    int savestate,
+    Ref<Optimize> &opt,
+    Ref<MessageGrp> &grp,
+    Ref<MolecularEnergy> &mole,
+    char *&molname,
+    char *&ckptfile)
+{
+  const char *devnull = "/dev/null";
+
+  // function stuff
+  if (savestate) {
+    if (opt.nonnull()) {
+      if (grp->me() == 0) {
+        ckptfile = new char[strlen(molname)+6];
+        sprintf(ckptfile,"%s.ckpt",molname);
+      }
+      else {
+        ckptfile = new char[strlen(devnull)+1];
+        strcpy(ckptfile, devnull);
+      }
+
+      StateOutBin so(ckptfile);
+      SavableState::save_state(opt.pointer(),so);
+      so.close();
+
+      delete[] ckptfile;
+    }
+
+    if (mole.nonnull()) {
+      if (grp->me() == 0) {
+        if (wfn_file == 0) {
+          wfn_file = new char[strlen(molname)+6];
+          sprintf(wfn_file,"%s.wfn",molname);
+        }
+      }
+      else {
+        delete[] wfn_file;
+        wfn_file = new char[strlen(devnull)+1];
+        strcpy(wfn_file, devnull);
+      }
+
+      StateOutBin so(wfn_file);
+      SavableState::save_state(mole.pointer(),so);
+      so.close();
+
+    }
+  }
+  delete[] wfn_file;
 }
 
@@ -928 +989 @@
 
   // save this before doing the frequency stuff since that obsoletes the
-  // function stuff
-  if (savestate) {
-    if (opt.nonnull()) {
-      if (grp->me() == 0) {
-        ckptfile = new char[strlen(molname)+6];
-        sprintf(ckptfile,"%s.ckpt",molname);
-      }
-      else {
-        ckptfile = new char[strlen(devnull)+1];
-        strcpy(ckptfile, devnull);
-      }
-
-      StateOutBin so(ckptfile);
-      SavableState::save_state(opt.pointer(),so);
-      so.close();
-
-      delete[] ckptfile;
-    }
-
-    if (mole.nonnull()) {
-      if (grp->me() == 0) {
-        if (wfn_file == 0) {
-          wfn_file = new char[strlen(molname)+6];
-          sprintf(wfn_file,"%s.wfn",molname);
-        }
-      }
-      else {
-        delete[] wfn_file;
-        wfn_file = new char[strlen(devnull)+1];
-        strcpy(wfn_file, devnull);
-      }
+  saveState(wfn_file, savestate, opt, grp, mole, molname, ckptfile);
   
-      StateOutBin so(wfn_file);
-      SavableState::save_state(mole.pointer(),so);
-      so.close();
-
-    }
-  }
-  delete[] wfn_file;
-
   // Frequency calculation.
   if (ready_for_freq && molfreq.nonnull()) {