import build
import rotate
import analyze
m=14
n=9
l=13
path_in='/data/liaot/toolbox/python/protein/patchdock_sample/pdb-for-link/after-model/'
path_out='/data/liaot/toolbox/python/protein/patchdock_sample/rassf-bended-ready-for-solvate/'
for k in range(1,2):
pdb_filename='%d-%d-%d-%d.pdb' % (m, n, l, k+1)
protein_obj=build.protein()
protein_obj.read_residue_info(path_in+pdb_filename)
##### move protein to center of mass
protein_obj.move_to_com(protein_obj.com)
##### rotate protein to fit insdie a smallest box
##### print vortex to check the box size
print rotate.find_vortex(protein_obj)
protein_obj=rotate.minbox(protein_obj)
print rotate.find_vortex(protein_obj)
for natom in range(len(protein_obj.resid)):
protein_obj.resid[natom]-=204
pdb_out='rassf-%d-%d.crd' % (m, k+1)
protein_obj.write_crd(path_out+pdb_out)
del protein_obj
# pdb_filename='sarah.pdb'
# protein_obj=build.protein()
# protein_obj.read_residue_info(pdb_filename)
##### move protein to center of mass
# protein_obj.move_to_com(protein_obj.com)
##### rotate protein to fit insdie a smallest box
##### print vortex to check the box size
# print rotate.find_vortex(protein_obj)
# protein_obj=rotate.minbox(protein_obj)
# print rotate.find_vortex(protein_obj)
# superimpose two proteins
target_filename = "mra.pdb"
protein_target = build.protein()
protein_target.read_residue_info(target_filename)
arrow_filename = "ra.pdb"
protein_arrow = build.protein()
protein_arrow.read_residue_info(arrow_filename)
select_arrow = ["P", 205, 366]
protein_arrow = rotate.superimpose(protein_arrow, select_arrow, protein_target)
# protein_arrow=rotate.superimpose(protein_arrow, select_arrow, protein_target, select_target)
# protein_obj.write_pdb('mra-chain.pdb')
# protein_obj.write_crd('test.crd')