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# Copyright 2004-2008 Nanorex, Inc. See LICENSE file for details.
"""
writemdlfile.py -- write a Part into an MDL (Animation Master Model) file
(available from NE1's File -> Export menu)
@author: Chris Phoenix and Mark Sims
@version: $Id$
@copyright: 2004-2008 Nanorex, Inc. See LICENSE file for details.
History:
Bruce 080917 split this out of graphics/rendering/fileIO.py.
For earlier history see that file's repository log.
"""
import math
from geometry.VQT import A
from graphics.rendering.mdl.mdldata import mdlheader
from graphics.rendering.mdl.mdldata import mdlfooter
from utilities.constants import diINVISIBLE
# ==
# Create an MDL file - by Chris Phoenix and Mark for John Burch [04-12-03]
# ninad060802 has disabled the File > Save As option to save the MDL file. (see bug 1508. Also, since in Alpha9 we will support OpenBabel, there will be a confusion between this MDL file format and the one that OpenBabel includes extension. If we support this filetype in future, its description field should be changed.
def writemdlfile(part, glpane, filename): #bruce 050927 replaced assy argument with part and glpane args, added docstring
"""
write the given part into a new MDL file with the given name,
using glpane.displayMode
"""
alist = [] #bruce 050325 changed assy.alist to localvar alist
natoms = 0
# Specular values keyed by atom color
# Only Carbon, Hydrogen and Silicon supported here
specValues = {(117,117,117):((183, 183, 183), 16, 44), \
(256,256,256):((183, 183, 183), 15, 44), \
(111,93,133):((187,176,200), 16, 44)}
# Determine the number of visible atoms in the part.
# Invisible atoms are drawn. Hidden atoms are not drawn.
# This is a bug to be fixed in the future. Will require work in chunk/chem.writemdl, too.
# writepov may have this problem, too.
# Mark [04-12-05]
# To test this, we need to get a copy of Animation Master.
# Mark [05-01-14]
for mol in part.molecules:
if (not mol.hidden) and (mol.display != diINVISIBLE): natoms += len(mol.atoms) #bruce 050421 disp->display (bugfix?)
f = open(filename, 'w');
# Write the header
f.write(mdlheader)
# Write atoms with spline coordinates
f.write("Splines=%d\n"%(13*natoms))
part.topnode.writemdl(alist, f, glpane.displayMode)
#bruce 050421 changed assy.tree to assy.part.topnode to fix an assy/part bug
#bruce 050927 changed assy.part -> new part arg
# Write the GROUP information
# Currently, each atom is
f.write("[ENDMESH]\n[GROUPS]\n")
atomindex = 0
for mol in part.molecules:
col = mol.color # Color of molecule
for a in mol.atoms.values():
# Begin GROUP record for this atom.
f.write("[GROUP]\nName=Atom%d\nCount=80\n"%atomindex)
# Write atom mesh IDs
for j in range(80):
f.write("%d\n"%(98-j+atomindex*80))
# Write Pivot record for this atom.
# print "a.pos = ", a.posn()
xyz=a.posn()
n=(float(xyz[0]), float(xyz[1]), float(xyz[2]))
f.write("Pivot= %f %f %f\n" % n)
# Add DiffuseColor record for this atom.
color = col or a.element.color
# if this was color = a.drawing_color() it would mess up the specularity lookup below;
# could be fixed somehow... [bruce 070417 comment]
rgb=map(int,A(color)*255) # rgb = 3-tuple of int
color=(int(rgb[0]), int(rgb[1]), int(rgb[2]))
f.write("DiffuseColor=%d %d %d\n"%color)
# Added specularity per John Burch's request
# Specular values keyed by atom color
(specColor, specSize, specIntensity) = \
specValues.get(color, ((183,183,183),16,44))
f.write("SpecularColor=%d %d %d\n"%specColor)
f.write("SpecularSize=%d\n"%specSize)
f.write("SpecularIntensity=%d\n"%specIntensity)
# End the group for this atom.
f.write("[ENDGROUP]\n")
atomindex += 1
# ENDGROUPS
f.write("[ENDGROUPS]\n")
# Write the footer and close
fpos = f.tell()
f.write(mdlfooter)
f.write("FileInfoPos=%d\n"%fpos)
f.close()
return
# end
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