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as1_temp_script.py
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ldata=[]
m_ldata=[]
ldata=lig_data
m_ldata=metals
nol_m=len(m_ldata)
nol=(len(ldata))
def out_atoms():
nr=nol
ligands = []
metal_ligands = []
k=0
if(nr==0):
cmd.hide('lines', '%s'%modelName)
cmd.show('cartoon', '%s'%modelName)
cmd.util.cbc(selection='%s'%modelName,first_color=7,quiet=1,legacy=0,_self=cmd)
cmd.hide('cartoon', 'HETATM and %s'%modelName)
cmd.show('lines','HETATM and %s'%modelName)
cmd.color('blue','HETATM and %s'%modelName)
cmd.color('brown','HETATM and resn HOH and %s'%modelName)
if(nr>0):
for i in ldata[1:]:
a= i.split()
residue = a[2]
chains = a[1]
ligands.append('((%s and resi %s and chain %s))'%(modelName, residue, chains))
if (nol_m>0):
for i_m in m_ldata:
b= i.split()
metal_ligands.append('((%s and resi %s and chain %s))'%(modelName, b[1], b[2]))
cmd.hide('lines', '%s'%modelName)
cmd.show('cartoon', '%s'%modelName)
cmd.util.cbc(selection='%s'%modelName,first_color=7,quiet=1,legacy=0,_self=cmd)
cmd.hide('cartoon', 'HETATM and %s'%modelName)
cmd.show('lines','HETATM and %s'%modelName)
cmd.color('blue','HETATM and %s'%modelName)
cmd.color('brown','HETATM and resn HOH and %s'%modelName)
cmd.select('ligand', ' '.join('%s' % u1 for u1 in ligands))
cmd.show('sticks', '(%s) and ligand'%(modelName))
cmd.util.cbag(selection='ligand')
if (nol_m>0):
cmd.select('metal_ligand', ' '.join('%s' % u2 for u2 in metal_ligands))
cmd.hide('sticks','%s and metal_ligand'%modelName)
cmd.set("sphere_scale", 0.2, 'metal_ligand')
cmd.show('spheres','%s and metal_ligand'%modelName)
cmd.util.cbag(selection='metal_ligand')
cmd.deselect()