1.1beta2 *** QUASI-BAYESIAN DIPOLE FIELD ANALYSIS! *** * It is now possible to constrain muon sites with respect to atomic positions. * Histogramming functions added. *** DRAWING! *** * Now automatically draws bonds between atoms of a certain type, or with a certain label. Customise colour and size. * Kill menu to delete unwanted atoms and bonds, including 'mass kill' function. *** SWISHNESS! *** * IMPORT CRYSTAL DATA FROM CIF FILES! (requires Python module PyCifRW) * Label atoms with element names, and subsequent characters to distinguish atoms are ignored by the visualisation routines--so F1 appears as a green fluorine, but can be distinguished when specifying muon site constraints, adding bonds etc. * On Windows and Linux, simply press a key, rather than key then return, to select a menu option. * Now just type 'mmcalc' at the Windows command line to start the program. * Perform dipole calculations with previously-generated vcrystral files. *** UNDER THE BONNET/BUGFIXES! *** * 'current' directory now only contains one file, session.json. * numpy module renamed np in main program. * Loop bug fixed--no longer loads every value from a CSC *.tsv value as many times as there are columns in that file! Achieved by removing a single erroneous tab. 1.0.5.1 * Fixes accidental missed variable name change which stops the program calculating dipole fields! 1.0.5 *** CRYSTAL STRUCTURE FILES WILL NO LONGER OPEN UNLESS THEY ARE CALLED '*-crystal-structure.json' where * is a wildcard for any name you like. MmCalc will automatically add this to new files, so there is no need to append it when asked to specify a filename. *** *** Truly spherical crystals will be built where alpha,beta,gamma != 90 degrees *** * Total redevelopment of the visualisation controls * A new menu devoted entirely to it * Customisation of atom colour, size, opacity... * Rationalisation of the functions controlling visualisation * 3D stereo options!!! * POV-Ray export * Can now read TSV files regardless of type of line break (Linux: \n, Windows: \r\n, Mac: \r) used * Convergence test now tries 10 points rather than 3 * Even more bugfixes! * All non-magnetic ions are now removed when building vcrystals...previously the 0th remained regardless of moment or absence thereof. 1.0.4 * Doesn't write NaNs to *-dipole-field.tsv, because some versions of NumPy crash on numpy.float('nan') and they're essentially useless anyway. * csc module writes more metadata to output files. * More minor bugfixes. 1.0.3 * Massive speed increase in the loop which calculates dipole fields (~50-100x) thanks to executing the loop entirely in NumPy rather than as a Python for loop. * See http://stackoverflow.com/questions/2586749/what-is-the-most-platform-and-python-version-independent-way-to-make-a-fast-loop * Some minor bugfixes 1.0.1 * can now draw fields between selected values, so you can draw fields where infinities are present.