Le 2011-07-18 à 09:00, sourceforge....@dfgh.net a écrit : > Well, I have always found handling of CIF flaky: for example, taking > a standard file from > <http://scripts.iucr.org/cgi-bin/sendcif?mu0311sup1>, OB 2.3.0 > returns this invalid output: > > > 7 > C2 D2 O4 , 2D2 O > C -0.23251 -1.#IND0 -1.#IND0 > O -0.17164 -1.#IND0 -1.#IND0 > O -0.60970 -1.#IND0 -1.#IND0 > O -0.88624 -1.#IND0 -1.#IND0 > H -0.49963 -1.#IND0 -1.#IND0 > H -0.12468 -1.#IND0 -1.#IND0 > H -2.17891 -1.#IND0 -1.#IND0
If you look at the CIF file you'll see: _cell_angle_alpha ? _cell_angle_beta 106.0599(2) _cell_angle_gamma ? which is where the error comes from - because the cell is monoclinic, the alpha and gamma angles have not been specified... If you put 90 instead of ?, the file reads fine. so babel should default to 90 when a missing value is found... that's the problem with the cif specification - no value/parameter is ever guaranteed to be there..... -- Vincent Favre-Nicolin CEA / INAC http://inac.cea.fr Université Joseph Fourier http://www.ujf-grenoble.fr http://vincefn.net ObjCryst & Fox : http://objcryst.sourceforge.net ------------------------------------------------------------------------------ Magic Quadrant for Content-Aware Data Loss Prevention Research study explores the data loss prevention market. Includes in-depth analysis on the changes within the DLP market, and the criteria used to evaluate the strengths and weaknesses of these DLP solutions. http://www.accelacomm.com/jaw/sfnl/114/51385063/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
