Changeset 16cd31 for molecuilder/src/molecules.cpp

Timestamp:

Apr 27, 2008, 1:01:06 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

b5279f0

Parents:

c72cbe

Message:

AddXYZFile(): Bugfix - if element could not be parsed (e.g. elements db was not loaded correctly)

This has so far not spawned an error message, now it does and atom's element is set to hydrogen.

File:

• molecuilder/src/molecules.cpp (modified) (1 diff)

molecuilder/src/molecules.cpp

@@ -467 +467 @@
     *item >> x[2];
     first->type = elemente->FindElement(shorthand);
+    if (first->type == NULL) {
+      cerr << "Could not parse the element at line: '" << line << "', setting to H.";
+      first->type = elemente->FindElement(1);
+    }
     for(j=0;j<NDIM;j++)
       first->x.x[j] = x[j];