Dear dr. Thiralluvar, > The output BH2413cifpm7.mol file consists of the initial input Cartesian > coordinates present in the > input BH2413cifpm7.out file. In-fact, I must get the final Cartesian > coordinates present in the > input BH2413cifpm7.out file. Why the Open Babel does not bring the final > Cartesian coordinates? > It brings only the initial Cartesian coordinates.
If I'm not mistaken, there was some change in the output format of MOPAC in the last MOPAC2012 release. There used to be a block of output Cartesian coordinates just like the input coordinates (starting with "CARTESIAN COORDINATES"). However, that block seems to have disappeared from the MOPAC output now, and there's only the block with ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) I'm not sure if that change was intentional or if it is a bug in MOPAC. I've come across it in a different context. From the OpenBabel 2.3.2 release source (and the source in the Git repository) I suspect this change is the problem, as the code seems to be looking still for "CARTESIAN COORDINATES". I don't know if there's any real workaround for this (without changing the OpenBabel source). It could also be a bit of a challenge to change the OpenBabel code to work with this while keeping it compatible with older versions of MOPAC (such as the zoo of MOPAC 7 modifications that are everywhere). So I'm afraid that I don't have a solution here, but maybe one of the other people on this list have better ideas. Kind regards, Paul Becherer. ------------------------------------------------------------------------------ Android is increasing in popularity, but the open development platform that developers love is also attractive to malware creators. Download this white paper to learn more about secure code signing practices that can help keep Android apps secure. http://pubads.g.doubleclick.net/gampad/clk?id=65839951&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
