Unverified Commit 6914d532 authored by Dannon's avatar Dannon Committed by GitHub
Browse files

Merge pull request #15797 from muon-spectroscopy-computational-project/den_fmt_charge_spin_fix 

[22.05] Account for charge and spin in den_fmt sniffer
parents 9c543084 054d2c71

lib/galaxy/datatypes/test/YbCuAs2.den_fmt

0 → 100644
+13 −0
Original line number Diff line number Diff line 
 BEGIN header

  

           Real Lattice(A)               Lattice parameters(A)    Cell Angles

     3.8420000     0.0000000     0.0000000     a =    3.842000  alpha =   90.000000

     0.0000000     3.8420000     0.0000000     b =    3.842000  beta  =   90.000000

     0.0000000     0.0000000     9.7430000     c =    9.743000  gamma =   90.000000

  

   2                            ! nspins

  32    32    90                ! fine FFT grid along <a,b,c>

 END header: data is "<a b c> charge spin" in units of electrons/grid_point * nu

 mber of grid_points

  

     1     1     1           47.798968            0.000070
 
 No newline at end of file

lib/galaxy/datatypes/text.py

+9 −1
Original line number Diff line number Diff line
@@ -1188,6 +1188,9 @@ class FormattedDensity(Text): 
        >>> fname = get_test_fname('Si.den_fmt')

        >>> FormattedDensity().sniff(fname)

        True

        >>> fname = get_test_fname('YbCuAs2.den_fmt')

        >>> FormattedDensity().sniff(fname)

        True

        >>> fname = get_test_fname('Si.param')

        >>> FormattedDensity().sniff(fname)

        False
@@ -1195,6 +1198,11 @@ class FormattedDensity(Text): 
        begin_header = "BEGIN header"

        end_header = 'END header: data is "<a b c> charge" in units of electrons/grid_point * number'

        grid_points = "of grid_points"

        end_header_spin = 'END header: data is "<a b c> charge spin" in units of electrons/grid_point * nu'

        grid_points_spin = "mber of grid_points"

        handle = file_prefix.string_io()

        lines = handle.readlines()

        return lines[0].strip() == begin_header and lines[9].strip() == end_header and lines[10].strip() == grid_points
 
        return lines[0].strip() == begin_header and (

            (lines[9].strip() == end_header and lines[10].strip() == grid_points)

            or (lines[9].strip() == end_header_spin and lines[10].strip() == grid_points_spin)

        )