def at_np_solvent(cg_residue_type, cg_residues):
atomistic_fragments = {} #### residue dictionary
#### run through every residue in a particular residue type
residue_type = {}
residue_type_mass = {}
atomistic_fragments_list = []
for cg_resid, cg_residue in enumerate(cg_residues):
atomistic_fragments[cg_resid] = {}
frag_location = gen.fragment_location(
cg_residue_type) ### get fragment location from database
residue_type[cg_residue_type], residue_type_mass[
cg_residue_type] = at_mod.get_atomistic(frag_location)
for group in residue_type[cg_residue_type]:
if convert_question(residue_type[cg_residue_type][group],
cg_residue_type, cg_residues[cg_residue]):
center, at_frag_centers, cg_frag_centers, group_fit = at_mod.rigid_fit(
residue_type[cg_residue_type][group],
residue_type_mass[cg_residue_type], cg_residue,
cg_residues[cg_residue])
at_connect, cg_connect = at_mod.connectivity(
cg_residues[cg_residue], at_frag_centers, cg_frag_centers,
group_fit, group)
xyz_rot_apply = at_mod.get_rotation(cg_connect, at_connect,
center, cg_residue_type,
group, cg_resid)
atomistic_fragments = at_mod.apply_rotations(
atomistic_fragments, cg_resid, group_fit, center,
xyz_rot_apply)
if cg_residue_type not in ['SOL', 'ION']:
atomistic_fragments[cg_resid] = at_mod.check_hydrogens(
atomistic_fragments[cg_resid])
atomistic_fragments_list, sol_p_bead = sort_np_dictionary(
atomistic_fragments[cg_resid], atomistic_fragments_list)
if cg_residue_type in ['SOL']:
return atomistic_fragments_list, sol_p_bead * len(cg_residues)
else:
return atomistic_fragments_list, len(atomistic_fragments)
def atomistic_non_protein_solvent(cg_residue_type,cg_residues):
atomistic_fragments={} #### residue dictionary
#### run through every residue in a particular residue type
residue_type={}
residue_type_mass={}
for cg_resid, cg_residue in enumerate(cg_residues):
for bead in cg_residues[cg_residue]:
fragment = bead
break
atomistic_fragments[cg_resid]={}
frag_location=at_mod.fragment_location(cg_residue_type) ### get fragment location from database
residue_type[cg_residue_type], residue_type_mass[cg_residue_type] = at_mod.get_atomistic(cg_residue_type, frag_location)
for res_type in residue_type[cg_residue_type]:
if fragment in residue_type[cg_residue_type][res_type]:
center, at_frag_centers, cg_frag_centers, group_fit = at_mod.rigid_fit(residue_type[cg_residue_type][res_type], residue_type_mass[cg_residue_type]
, cg_residue, cg_residues[cg_residue])
xyz_rot_apply=[np.random.uniform(0, math.pi*2), np.random.uniform(0, math.pi*2), np.random.uniform(0, math.pi*2)]
for bead in group_fit:
for atom in group_fit[bead]:
group_fit[bead][atom]['coord'] = at_mod.rotate_atom(group_fit[bead][atom]['coord'], center, xyz_rot_apply)
atom_new = group_fit[bead][atom].copy()
atomistic_fragments[cg_resid][atom] = atom_new
return atomistic_fragments
def build_multi_residue_atomistic_system(cg_residues, sys_type):
#### initisation of counters
chain_count = 0
coord_atomistic = {}
g_var.seq_cg = {sys_type: {}}
g_var.ter_res = {sys_type: {}}
gen.mkdir_directory(g_var.working_dir +
sys_type) ### make and change to protein directory
#### for each residue in protein
residue_type = {}
residue_type_mass = {}
new_chain = True
for cg_residue_id, residue_number in enumerate(cg_residues[sys_type]):
if np.round((cg_residue_id / len(cg_residues[sys_type])) * 100,
2).is_integer():
print('Converting de_novo ' + sys_type + ': ',
np.round((cg_residue_id / len(cg_residues[sys_type])) * 100,
2),
'%',
end='\r')
resname = cg_residues[sys_type][residue_number][next(
iter(cg_residues[sys_type][residue_number]))]['residue_name']
if new_chain:
if chain_count not in coord_atomistic:
if sys_type == 'PROTEIN':
g_var.backbone_coords[chain_count] = []
coord_atomistic[chain_count] = {}
g_var.seq_cg[sys_type][chain_count] = []
g_var.ter_res[sys_type][chain_count] = [resname, False]
new_chain = False
coord_atomistic[chain_count][residue_number] = {}
frag_location = gen.fragment_location(
resname) ### get fragment location from database
residue_type[resname], residue_type_mass[
resname] = at_mod.get_atomistic(frag_location)
g_var.seq_cg[sys_type] = add_to_sequence(g_var.seq_cg[sys_type],
resname, chain_count)
new_chain = False
for group in residue_type[resname]:
for key in list(residue_type[resname][group].keys()):
if key not in cg_residues[sys_type][residue_number]:
del residue_type[resname][group][key]
if len(residue_type[resname][group]) > 0:
center, at_frag_centers, cg_frag_centers, group_fit = at_mod.rigid_fit(
residue_type[resname][group], residue_type_mass[resname],
residue_number, cg_residues[sys_type][residue_number])
at_connect, cg_connect = at_mod.connectivity(
cg_residues[sys_type][residue_number], at_frag_centers,
cg_frag_centers, group_fit, group)
for group_bead in group_fit:
if group_bead in g_var.res_top[resname]['CONNECT']:
at_connect, cg_connect, new_chain = at_mod.BB_connectivity(
at_connect, cg_connect, cg_residues[sys_type],
group_fit[group_bead], residue_number, group_bead)
if sys_type == 'PROTEIN':
g_var.backbone_coords[chain_count].append(
np.append(
cg_residues[sys_type][residue_number]
[group_bead]['coord'], 1))
if len(at_connect) == len(cg_connect) and len(at_connect) != 0:
xyz_rot_apply = at_mod.kabsch_rotate(
np.array(at_connect) - center,
np.array(cg_connect) - center)
elif len(at_connect) == 0:
xyz_rot_apply = False
print('Cannot find any connectivity for residue number: ' +
str(residue_number) + ', residue type: ' +
str(resname) + ', group: ' + str(group))
else:
print('atom connections: ' + str(len(at_connect)) +
' does not equal CG connections: ' +
str(len(cg_connect)))
sys.exit('residue number: ' + str(residue_number) +
', residue type: ' + str(resname) + ', group: ' +
group)
for bead in group_fit:
for atom in group_fit[bead]:
group_fit[bead][atom]['coord'] = at_mod.rotate_atom(
group_fit[bead][atom]['coord'], center,
xyz_rot_apply)
atom_new = group_fit[bead][atom].copy()
coord_atomistic[chain_count][residue_number][
atom] = atom_new
if new_chain:
g_var.ter_res[sys_type][chain_count][1] = resname
chain_count += 1
print('Completed initial conversion of ' + sys_type + '\n')
g_var.system[sys_type] = chain_count
if sys_type == 'PROTEIN':
for chain in range(chain_count):
g_var.skip_disul[chain] = False
return coord_atomistic
def build_protein_atomistic_system(cg_residues, box_vec):
#### initisation of counters
chain_count=0
system={}
backbone_coords={}
backbone_coords[chain_count]=[]
terminal={}
terminal[chain_count]=[]
coordinates_atomistic={}
coordinates_atomistic[chain_count]={}
sequence={}
sequence[chain_count]=[]
print('Converting Protein')
gen.mkdir_directory(g_var.working_dir+'PROTEIN') ### make and change to protein directory
#### for each residue in protein
initial=True
residue_type={}
residue_type_mass={}
for cg_residue_id, residue_number in enumerate(cg_residues):
resname = cg_residues[residue_number][next(iter(cg_residues[residue_number]))]['residue_name']
if cg_residue_id == 0:
terminal[chain_count].append(f_loc.backbone[resname]['ter'])
coordinates_atomistic[chain_count][residue_number]={}
frag_location=at_mod.fragment_location(resname) ### get fragment location from database
residue_type[resname], residue_type_mass[resname] = at_mod.get_atomistic(frag_location)
for group in residue_type[resname]:
center, at_frag_centers, cg_frag_centers, group_fit = at_mod.rigid_fit(residue_type[resname][group], residue_type_mass[resname], residue_number, cg_residues[residue_number])
at_connect, cg_connect = at_mod.connectivity(cg_residues[residue_number], at_frag_centers, cg_frag_centers, group_fit, group)
if 'BB' in group_fit:
BB_connect = []
for atom in group_fit['BB']:
if group_fit['BB'][atom]['atom'] == f_loc.backbone[resname]['N_ter']:
N_ter=atom
if group_fit['BB'][atom]['atom'] == f_loc.backbone[resname]['C_ter']:
C_ter=atom
at_connect, cg_connect, new_chain = BB_connectivity(at_connect,cg_connect, cg_residues, group_fit['BB'], residue_number, N_ter, C_ter)
sequence = at_mod.add_to_sequence(sequence, resname, chain_count)
backbone_coords[chain_count].append(np.append(cg_residues[residue_number]['BB']['coord'], 1))
if resname == 'CYS' and 'BB' not in group_fit:
at_connect, cg_connect, disulphide, disul_at_info, disul_cg_info= find_closest_cysteine(at_connect, cg_connect, cg_residues, group_fit, residue_number)
if len(at_connect) == len(cg_connect):
xyz_rot_apply=at_mod.rotate(np.array(at_connect)-center, np.array(cg_connect)-center, False)
else:
print('atom connections: '+str(len(at_connect))+' does not equal CG connections: '+str(len(cg_connect)))
sys.exit('residue number: '+str(residue_number)+', residue type: '+str(resname)+', group: '+group)
for bead in group_fit:
for atom in group_fit[bead]:
group_fit[bead][atom]['coord'] = at_mod.rotate_atom(group_fit[bead][atom]['coord'], center, xyz_rot_apply)
atom_new = group_fit[bead][atom].copy()
coordinates_atomistic[chain_count][residue_number][atom] = atom_new
#### if disulphide bond found move the S atoms to within 2 A of each other
if 'disulphide' in locals():
if disulphide:
coordinates_atomistic[chain_count][residue_number] = shift_sulphur(residue_number, disul_at_info, disul_cg_info, coordinates_atomistic[chain_count], cg_residues)
disulphide = False
if new_chain:
terminal[chain_count].append(f_loc.backbone[resname]['ter'])
chain_count+=1
if cg_residue_id+1 != len(cg_residues):
backbone_coords[chain_count]=[]
coordinates_atomistic[chain_count]={}
terminal[chain_count]=[]
terminal[chain_count].append(f_loc.backbone[cg_residues[residue_number+1]['BB']['residue_name']]['ter'])
sequence[chain_count]=[]
if g_var.v >=1:
print('\n{0:^15}{1:^12}'.format('chain number', 'length of chain')) # \nchain number\tDelta A\t\tno in pdb\tlength of chain')
print('\n{0:^15}{1:^12}'.format('------------', '---------------'))
for chain in sequence:
print('{0:^15}{1:^12}'.format(chain, len(sequence[chain])))
print()
final_coordinates_atomistic = finalise_novo_atomistic(coordinates_atomistic, cg_residues, box_vec)
system['terminal_residue']=terminal
system['PROTEIN']=chain_count
return system, backbone_coords, final_coordinates_atomistic, sequence