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, cg_residue_type)
for group in residue_type[cg_residue_type]:
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 in g_var.np_residues:
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 g_var.sol_residues:
return atomistic_fragments_list, sol_p_bead*len(cg_residues)
else:
return atomistic_fragments_list, len(atomistic_fragments)
def add_posres_file():
print()
frag_location = gen.fragment_location(g_var.args.posre)[:-4]
molecule, posre, footer = read_itp(frag_location + '.itp')
write_posre_file(frag_location, posre)
if not footer:
append_ifdef(frag_location + '.itp')
sys.exit()
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))
xyz_rot_apply = at_mod.get_rotation(cg_connect, at_connect, center, resname, group, residue_number)
coord_atomistic[chain_count] = at_mod.apply_rotations(coord_atomistic[chain_count],residue_number, group_fit, center, xyz_rot_apply)
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 read_solvent_conversion(cg_residue_type, cg_residues):
residue_type = {}
residue_type_mass = {}
for cg_resid, cg_residue in enumerate(cg_residues):
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 res_type in residue_type[cg_residue_type]:
if g_var.water in residue_type[cg_residue_type][res_type]:
sol_p_bead = 0
for atom in residue_type[cg_residue_type][res_type][
g_var.water].values():
if int(atom['resid_ori']) > sol_p_bead:
sol_p_bead = int(atom['resid_ori'])
return sol_p_bead, sol_p_bead * len(cg_residues)
def read_solvent_conversion(cg_residue_type,cg_residues):
residue_type={}
residue_type_mass={}
for cg_resid, cg_residue in enumerate(cg_residues):
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, cg_residue_type)
for group in residue_type[cg_residue_type]:
sol_p_bead = 0
for frag in residue_type[cg_residue_type][group].values():
for atom in frag.values():
if int(atom['resid_ori']) > sol_p_bead:
sol_p_bead = int(atom['resid_ori'])
return sol_p_bead, sol_p_bead*len(cg_residues)
sys.exit('There is an issue with the solvent recalculation')
def sanity_check_fragments(res, cg, sin_bead):
#### fetches bead and atom info from fragment database
location = gen.fragment_location(res)
residue, fragment_mass = get_atomistic(location, res)
atom_list = []
bead_list = []
for group in residue.values():
for bead in group:
bead_list.append(bead)
if not sin_bead:
for atom in group[bead]:
atom_list.append(atom)
else:
if bead == sin_bead:
for atom in group[bead]:
atom_list.append(atom)
return sorted(bead_list), atom_list
def atomistic_non_protein_non_solvent(cg_residue_type, cg_residues):
atomistic_fragments = {} #### residue dictionary
#### run through every residue in a particular residue type
residue_type = {}
residue_type_mass = {}
if not os.path.exists(g_var.working_dir + cg_residue_type + '/' +
cg_residue_type + '_all.pdb'):
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]:
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)
if len(at_connect) == len(cg_connect) and len(cg_connect) > 0:
try:
xyz_rot_apply = at_mod.kabsch_rotate(
np.array(at_connect) - center,
np.array(cg_connect) - center)
except BaseException:
sys.exit('There is a issue with residue: ' +
cg_residue_type + ' in group: ' + str(group))
else:
print('atom connections: ' + str(len(at_connect)) +
' does not match CG connections: ' +
str(len(cg_connect)))
sys.exit('residue number: ' + str(cg_resid) +
', residue type: ' + str(cg_residue_type) +
', 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()
atomistic_fragments[cg_resid][atom] = atom_new
return atomistic_fragments, 0
else:
return atomistic_fragments, len(cg_residues)
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 = 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)
if os.path.exists(g_var.working_dir + 'SOL' +
'/SOL_all.pdb') and cg_residue_type == 'SOL':
sol_p_bead = 0
for atom in residue_type_mass[cg_residue_type][g_var.water]:
if atom[3] > 1:
sol_p_bead += 1
return sol_p_bead, sol_p_bead * len(cg_residues)
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 = gen.AnglesToRotMat([
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, 0