Importing PM3/GAMESS log is improved. (The atomic information was not recognized...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@356 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index 3b02d83..02254d0 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -3097,9 +3097,10 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char **errbuf)
                                        vbuf[i].z = dval[3];
                                }
                                /*  Skip until a blank line is found  */
+                               /*  2013.6.11. Line including "PM3" is also recognized as the end of atom  */
                                while ((status = sReadLineWithInterrupt(buf, sizeof buf, fp, &lineNumber)) > 0) {
                                        for (j = 0; buf[j] == ' '; j++);
-                                       if (buf[j] == '\n')
+                                       if (buf[j] == '\n' || strncmp(buf, "PM3", 3) == 0)
                                                break;
                                }
                                i++;