Changeset e9a571

Timestamp:

Jul 10, 2012, 1:15:51 PM (13 years ago)

Author:

Frederik Heber <heber@…>

Children:

ec4b04

Parents:

5ef341

git-author:

Frederik Heber <heber@…> (07/06/12 20:14:09)

git-committer:

Frederik Heber <heber@…> (07/10/12 13:15:51)

Message:

Extracted saving mole to pdb file into own function.

File:

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

src/bin/mpqc/mpqc.cc

@@ -1061 +1061 @@
 }
 
+/** Save the molecule to PDB file.
+ *
+ * \param do_pdb whether to save as pdb (1) or not (0)
+ * \param grp message group
+ * \param mole molecular energy object
+ * \param molname name of output file
+ */
+void saveToPdb(
+    int do_pdb,
+    Ref<MessageGrp> &grp,
+    Ref<MolecularEnergy> &mole,
+    const char *molname
+    )
+{
+  if (do_pdb && grp->me() == 0) {
+    char *ckptfile = new char[strlen(molname)+5];
+    sprintf(ckptfile, "%s.pdb", molname);
+    ofstream pdbfile(ckptfile);
+    mole->molecule()->print_pdb(pdbfile);
+    delete[] ckptfile;
+  }
+}
+
 int
 try_main(int argc, char *argv[])
@@ -1326 +1349 @@
       mole->print(ExEnv::out0());
 
-    if (do_pdb && grp->me() == 0) {
-      ckptfile = new char[strlen(molname)+5];
-      sprintf(ckptfile, "%s.pdb", molname);
-      ofstream pdbfile(ckptfile);
-      mole->molecule()->print_pdb(pdbfile);
-      delete[] ckptfile;
-    }
-    
+    saveToPdb(do_pdb, grp, mole, molname);
+
   }
   else {