Scripts: insightgrid.py

# Insight II grid file format as described in
#
#       http://hincklab.uthscsa.edu/html/soft_packs/msi_docs/insight980/insight/Utilities.fcs.html
#
# Example file header
#
# RBT FFT GRID
# (1F15.10)
#   20.500  17.500  18.500  90.000  90.000  90.000
#    41   35   37
#     1  -33    8  -35    0   -5   32
#    0.0000000000
#    0.0000000000
#    ...
#
def read_insight_2_grid(path):

    f = open(path, 'r')
    h = f.readline()
    if not h.startswith('RBT FFT GRID'):
        f.close()
        raise SyntaxError('Bad format: file %s does not start with line "RBT FFT GRID"' % path)
    valfmt = f.readline()
    cell = f.readline()
    alen,blen,clen,alpha,beta,gamma = tuple(float(x) for x in cell.split()) # Unit cell params
    size = f.readline()
    asize,bsize,csize = tuple(int(i)+1 for i in size.split())
    origin = f.readline()
    fastaxis,a0,a1,b0,b1,c0,c1 = tuple(int(i) for i in origin.split())
    if fastaxis != 1:
        raise SyntaxError('File %s, cannot read data with y-axis varying fastest.' % path)
    from numpy import empty, float32
    a = empty((csize,bsize,asize), float32)
    from VolumeData import readarray
    readarray.read_float_lines(f, a, None)
    from VolumeData import Array_Grid_Data
    from os.path import basename
    step = (alen/(asize-1), blen/(bsize-1), clen/(csize-1))
    orig = (a0*step[0], b0*step[1], c0*step[2])
    angles = (alpha, beta, gamma)
    g = Array_Grid_Data(a, orig, step, angles, name = basename(path))
    import VolumeViewer
    v = VolumeViewer.volume_from_grid_data(g)

if len(arguments) == 1:
    from os import path
    p = path.expanduser(arguments[0])
    read_insight_2_grid(p)
else:
    from chimera import replyobj
    replyobj.status('runscript insightgrid.py <filename>')