Ah, a singular case of programming laziness. The program parses coordinates, stopping when tokenize(vs, buffer).size() != 3 however this is wrong, as in the example 6.29515362457206E+00 -2.43255788376700E+00 1.01738544341254E+01 5.58007856838859E+00 -3.26245586477436E-02 1.24332273200431E+01 7.99638633064185E+00 4.79391480902887E-01 1.01358897458248E+01 Reduced coordinates (xred) -3.05505620801227E-13 -3.33333334900465E-01 1.56971916426294E-01 3.33333334900465E-01 3.05505620801227E-13 1.56971916426294E-01 -3.33333334899359E-01 3.33333334899359E-01 1.56971916426294E-01 this combines with using atof to receive the number, with no clue of possible errors. Since natom directive appears before cartesian coordinates I would suggest using natom to just read the correct number of rows. Also the check for where coordinates start is a bit loose, it could be easily improved with a regexp, but I see babel is not linked against a regexp library. In my outputs cartesian coordinates always have "(xcart)" in the introducing line, so ---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr] -2.72475664443090E+00 -1.57313898213819E+00 4.44950896807670E+00 2.72475664443090E+00 -1.57313898213819E+00 4.44950896807670E+00 I think this is the general pattern, though I am not sure. If you agree with the above, I will gladly patch the code. Fulvio ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
