Importing GAMESS dat file was broken; fixed.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@42 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index e522bd2..049ba8d 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -2232,10 +2232,15 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                        nframes = MoleculeGetNumberOfFrames(mol);
                        continue;
                } else if (strstr(buf, "DATA FROM NSERCH") != NULL || (strstr(buf, "RESULTS FROM SUCCESSFUL") != NULL && (n1 = 1))) {
-                       /*  Skip three lines  */
-                       ReadLine(buf, sizeof buf, fp, &lineNumber);
-                       ReadLine(buf, sizeof buf, fp, &lineNumber);
-                       ReadLine(buf, sizeof buf, fp, &lineNumber);
+                       /*  Skip until the separator line is read (three or four lines)  */
+                       i = 0;
+                       do {
+                               if (i++ >= 4) {
+                                       snprintf(errbuf, errbufsize, "Line %d: the separator line at the top of the coordinates is not found: bad format?", lineNumber);
+                                       return 6;
+                               }
+                               ReadLine(buf, sizeof buf, fp, &lineNumber);
+                       } while (strstr(buf, "----------------------------") == NULL);
                        for (i = 0; i < natoms; i++) {
                                if (ReadLine(buf, sizeof buf, fp, &lineNumber) <= 0) {
                                        snprintf(errbuf, errbufsize, "Unexpected end of file in reading NSERCH data");