class IO( File ):
def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ):
File.__init__( self, path, opts, sysopts )
self.geom = Geometry( 'xyz' )
self.species = {}
# end def
def read( self, opts = None ):
raise NotImplementedError( "read" )
# end def
### begin write
def write( self, opts = None ):
line = ["",""]
self.rewind()
self.clean()
# dump header
self.putline( self.geom.natoms() )
self.putline( self.geom.name )
try:
pt = opts['pt']
except:
pt = PT.Cart
# end try
# dump coordinates
for atom in self.geom.atoms:
s = atom.symbol
mov = atom.moveable
line[0] = " %2s" % s
# convert
pos = atom.position
if self.geom.pt != pt:
if pt == PT.Cart:
# D -> C
opos = atom.position
pos = self.geom.position_cart( atom.position )
else:
# C -> D
pos = self.geom.position_direct( atom.position )
# end if
# end if
for i in range( 0, 3 ):
line[0] += " %20.16f" % pos[i]
# end for
self.putline( line[0] )
# end for
#
self.write_buffer()
