def get_decoys_from_pdb(self):
"""
Returns the pdb_code decoys
"""
out_log, err_log = fu.get_logs(path=self.path,
mutation=self.mutation,
step=self.step)
out_log.info(self.pdb_code + ' not in target list checking cluster')
print 'hola'
if self.pdb_code in self.targets:
target = self.targets.get(self.pdb_code.lower())
else:
out_log.info(self.pdb_code +
' not in target list checking cluster')
print '2'
pdb_set = pdb.MmbPdb().get_cluster_pdb_codes(self.pdb_code.lower())
targets_set = set(self.targets.keys())
targets_pdb_set = pdb_set.intersection(targets_set)
target = self.targets.get(targets_pdb_set.pop()).lower()
print target
if not target:
return None
decoys_file_name = 'decoys_final.sdf.gz'
url = self.url + '/targets/' + target.lower() + '/' + decoys_file_name
print url
req = requests.get(url, allow_redirects=True)
with open(decoys_file_name, 'wb') as gz_file:
gz_file.write(req.content)
with gzip.open(decoys_file_name, 'rb') as gz_file:
with open(self.output_sdf_path, 'wb') as sdf_file:
sdf_file.write(gz_file.read())
return self.output_sdf_path
def get_decoys_from_pdb(self, pdb_code, output_sdf_path):
"""
Returns the pdb_code decoys
"""
if pdb_code in self.targets:
target = self.targets.get(pdb_code.lower())
else:
pdb_set = pdb.MmbPdb().get_cluster_pdb_codes(pdb_code.lower())
targets_set = set(self.targets.keys())
targets_pdb_set = pdb_set.intersection(targets_set)
target = self.targets.get(targets_pdb_set.pop()).lower()
if not target:
return None
decoys_file_name = 'decoys_final.sdf.gz'
url = self.url + '/targets/' + target.lower() + '/' + decoys_file_name
req = requests.get(url, allow_redirects=True)
with open(decoys_file_name, 'wb') as gz_file:
gz_file.write(req.content)
with gzip.open(decoys_file_name, 'rb') as gz_file:
with open(output_sdf_path, 'wb') as sdf_file:
sdf_file.write(gz_file.read())
return output_sdf_path
def main():
from pycompss.api.api import compss_open
start_time = time.time()
yaml_path = sys.argv[1]
system = sys.argv[2]
conf = settings.YamlReader(yaml_path, system)
workflow_path = conf.properties[system]['workflow_path']
fu.create_dir(os.path.abspath(workflow_path))
out_log, _ = fu.get_logs(path=workflow_path, console=True)
paths_glob = conf.get_paths_dic()
prop_glob = conf.get_prop_dic()
out_log.info('')
out_log.info('_______GROMACS FULL WORKFLOW_______')
out_log.info('')
out_log.info('step1: mmbpdb -- Get PDB')
structure = conf.properties[system].get('initial_structure_pdb_path', None)
if structure is None or not os.path.isfile(structure):
out_log.info(' Selected PDB code: ' +
prop_glob['step1_mmbpdb']['pdb_code'])
fu.create_dir(prop_glob['step1_mmbpdb']['path'])
pdb.MmbPdb().get_pdb(prop_glob['step1_mmbpdb']['pdb_code'],
paths_glob['step1_mmbpdb']['output_pdb_path'])
structure = paths_glob['step1_mmbpdb']['output_pdb_path']
out_log.info('step2: mmbuniprot -- Get mutations')
mutations = conf.properties.get('input_mapped_mutations_list', None)
if mutations is None or len(mutations) < 7:
mmbuniprot = uniprot.MmbVariants(prop_glob['step1_mmbpdb']['pdb_code'])
mutations = mmbuniprot.get_pdb_variants()
if mutations is None or len(mutations) == 0: return
else:
mutations = [
m.strip() for m in conf.properties.get(
'input_mapped_mutations_list').split(',')
]
mutations_limit = min(
len(mutations), int(prop_glob.get('mutations_limit', len(mutations))))
out_log.info('')
out_log.info('Number of mutations to be modelled: ' + str(mutations_limit))
rms_list = []
mutations_counter = 0
for mut in mutations:
if mutations_counter == mutations_limit: break
mutations_counter += 1
paths = conf.get_paths_dic(mut)
prop = conf.get_prop_dic(mut)
out_log.info('')
out_log.info('-------------------------')
out_log.info(
str(mutations_counter) + '/' + str(mutations_limit) + ' ' + mut)
out_log.info('-------------------------')
out_log.info('')
out_log.info('step3: scw ------ Model mutation')
fu.create_dir(prop['step3_scw']['path'])
paths['step3_scw']['input_pdb_path'] = structure
scwrl_pc(properties=prop['step3_scw'], **paths['step3_scw'])
out_log.info('step4: p2g ------ Create gromacs topology')
fu.create_dir(prop['step4_p2g']['path'])
pdb2gmx_pc(properties=prop['step4_p2g'], **paths['step4_p2g'])
out_log.info('step5: ec ------- Define box dimensions')
fu.create_dir(prop['step5_ec']['path'])
editconf_pc(properties=prop['step5_ec'], **paths['step5_ec'])
out_log.info('step6: sol ------ Fill the box with water molecules')
fu.create_dir(prop['step6_sol']['path'])
solvate_pc(properties=prop['step6_sol'], **paths['step6_sol'])
out_log.info(
'step7: gppions -- Preprocessing: Adding monoatomic ions')
fu.create_dir(prop['step7_gppions']['path'])
grompp_pc(properties=prop['step7_gppions'], **paths['step7_gppions'])
out_log.info('step8: gio ------ Running: Adding monoatomic ions')
fu.create_dir(prop['step8_gio']['path'])
genion_pc(properties=prop['step8_gio'], **paths['step8_gio'])
out_log.info('step9: gppmin --- Preprocessing: Energy minimization')
fu.create_dir(prop['step9_gppmin']['path'])
grompp_pc(properties=prop['step9_gppmin'], **paths['step9_gppmin'])
out_log.info('step10: mdmin ---- Running: Energy minimization')
fu.create_dir(prop['step10_mdmin']['path'])
mdrun_pc(properties=prop['step10_mdmin'], **paths['step10_mdmin'])
out_log.info(
'step11: gppnvt --- Preprocessing: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step11_gppnvt']['path'])
grompp_pc(properties=prop['step11_gppnvt'], **paths['step11_gppnvt'])
out_log.info(
'step12: mdnvt ---- Running: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step12_mdnvt']['path'])
mdrun_pc_cpt(properties=prop['step12_mdnvt'], **paths['step12_mdnvt'])
out_log.info(
'step13: gppnpt --- Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step13_gppnpt']['path'])
grompp_pc_cpt(properties=prop['step13_gppnpt'],
**paths['step13_gppnpt'])
out_log.info(
'step14: mdnpt ---- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step14_mdnpt']['path'])
mdrun_pc_cpt(properties=prop['step14_mdnpt'], **paths['step14_mdnpt'])
out_log.info(
'step15: gppeq ---- Preprocessing: 1ns Molecular dynamics Equilibration'
)
fu.create_dir(prop['step15_gppeq']['path'])
grompp_pc_cpt(properties=prop['step15_gppeq'], **paths['step15_gppeq'])
out_log.info(
'step16: mdeq ----- Running: 1ns Molecular dynamics Equilibration')
fu.create_dir(prop['step16_mdeq']['path'])
mdrun_pc(properties=prop['step16_mdeq'], **paths['step16_mdeq'])
out_log.info('step17: rmsd ----- Computing RMSD')
fu.create_dir(prop['step17_rmsd']['path'])
rms_list.append(
rms_pc(properties=prop['step17_rmsd'], **paths['step17_rmsd']))
xvg_dict = reduce(merge_dictionaries, rms_list)
out_log.info('step18: gnuplot ----- Creating RMSD plot')
fu.create_dir(prop_glob['step18_gnuplot']['path'])
output_png_path = paths_glob['step18_gnuplot']['output_png_path']
properties = prop_glob['step18_gnuplot']
gnuplot_pc(xvg_dict, output_png_path, properties)
png = compss_open(output_png_path)
elapsed_time = time.time() - start_time
with open(opj(workflow_path, 'time.txt'), 'a') as time_file:
time_file.write('Elapsed time: ')
time_file.write(str(elapsed_time))
time_file.write('\n')
time_file.write('Config File: ')
time_file.write(sys.argv[1])
time_file.write('\n')
time_file.write('Sytem: ')
time_file.write(sys.argv[2])
time_file.write('\n')
if len(sys.argv) >= 4:
time_file.write('Nodes: ')
time_file.write(sys.argv[3])
time_file.write('\n')
def main():
start_time = time.time()
yaml_path = sys.argv[1]
system = sys.argv[2]
conf = settings.YamlReader(yaml_path, system)
workflow_path = conf.properties[system]['workflow_path']
fu.create_dir(os.path.abspath(workflow_path))
out_log, _ = fu.get_logs(path=workflow_path, console=True, level='DEBUG')
paths = conf.get_paths_dic()
prop = conf.get_prop_dic(global_log=out_log)
out_log.info('')
out_log.info('_______GROMACS FULL WORKFLOW_______')
out_log.info('')
out_log.info("Command Executed:")
out_log.info(" ".join(sys.argv))
out_log.info('Workflow_path: ' + workflow_path)
out_log.info('Config File: ' + yaml_path)
out_log.info('System: ' + system)
out_log.info('')
#Download initial structure
out_log.info('step1: mmbpdb -- Get PDB')
structure = conf.properties[system].get('initial_structure_pdb_path', None)
if structure is None or not os.path.isfile(structure):
out_log.info(' Selected PDB code: ' +
prop['step1_mmbpdb']['pdb_code'])
fu.create_dir(prop['step1_mmbpdb']['path'])
pdb.MmbPdb().get_pdb(prop['step1_mmbpdb']['pdb_code'],
paths['step1_mmbpdb']['output_pdb_path'],
"filter=:" + prop['step1_mmbpdb']['pdb_chain'])
structure = paths['step1_mmbpdb']['output_pdb_path']
decoys_sdf_path = conf.properties[system].get('decoys_sdf_path', None)
if not decoys_sdf_path:
#Dowload decoys
out_log.info('Downloading decoys from DUDe')
fu.create_dir(prop['dude']['path'])
out_log.debug('\nPaths:\n' + str(paths['dude']) + '\nProperties:\n' +
str(prop['dude']) + '\n')
decoys_sdf_path = dude.Dude(properties=prop['dude'],
**paths['dude']).get_decoys_from_pdb()
#SDF to PDB list
out_log.info('Converting sdf to pdb')
fu.create_dir(prop['sdf2pdb']['path'])
out_log.debug('\nPaths:\n' + str(paths['sdf2pdb']) + '\nProperties:\n' +
str(prop['sdf2pdb']) + '\n')
decoys_pdb_list = sdf2pdb.SDF2PDB(input_sdf_path=decoys_sdf_path,
properties=prop['sdf2pdb']).launch()
#Get Actives
actives_dir_path = conf.properties[system].get('actives_dir_path', None)
actives_pdb_list = []
if not actives_dir_path:
pass
for dirpath, _, filenames in os.walk(actives_dir_path):
for f in filenames:
actives_pdb_list.append(os.path.abspath(os.path.join(dirpath, f)))
#Merge actives and decoys
small_molecules_list = decoys_pdb_list + actives_pdb_list
#Get bindingsite
out_log.info('bindingsite')
fu.create_dir(prop['bindingsite']['path'])
out_log.debug('\nPaths:\n' + str(paths['bindingsite']) +
'\nProperties:\n' + str(prop['bindingsite']) + '\n')
bindingsite.BindingSite(properties=prop['bindingsite'],
**paths['bindingsite']).launch()
# Get Receptor pdb cluster
receptors_pdb_path = conf.properties[system].get('receptors_pdb_path',
None)
if not receptors_pdb_path:
out_log.info('md_clustering workflow')
fu.create_dir(prop['md_clustering']['path'])
out_log.debug('\nPaths:\n' + str(paths['md_clustering']) +
'\nProperties:\n' + str(prop['md_clustering']) + '\n')
receptors_pdb_path = md_cluster.MDCluster(
yaml_path=prop['md_clustering']['yaml_path'],
system=prop['md_clustering']['system'],
workflow_path=paths['md_clustering']['workflow_path'],
structure_pdb_path=structure).launch()
# Get BindingSite BOX
out_log.info('box')
fu.create_dir(prop['box']['path'])
out_log.debug('\nPaths:\n' + str(paths['box']) + '\nProperties:\n' +
str(prop['box']) + '\n')
box.Box(properties=prop['box'],
input_pdb_path=receptors_pdb_path,
**paths['box']).launch()
# Split receptor PDB into multiple PDBs
parser = Bio.PDB.PDBParser()
st = parser.get_structure('st', receptors_pdb_path)
receptors_list = []
for i in range(len(st)):
structure_tmp = st.copy()
for j in range(len(st)):
if j != i:
structure_tmp.detach_child(j)
io = Bio.PDB.PDBIO()
io.set_structure(structure_tmp)
receptor_name = 'receptor_' + str(i) + '.pdb'
io.save(receptor_name)
receptors_list.append(receptor_name)
max_receptors = conf.properties[system].get('max_receptors',
len(receptors_list))
max_ligands = conf.properties[system].get('max_ligands',
len(small_molecules_list))
for receptor_index, receptor_path in enumerate(receptors_list):
if receptor_index >= max_receptors: break
#Prepare receptor
out_log.info('Prepare receptor')
fu.create_dir(prop['prepare_receptor']['path'])
out_log.debug('\nPaths:\n' + str(paths['prepare_receptor']) +
'\nProperties:\n' + str(prop['prepare_receptor']) + '\n')
prepare_receptor.VinaPrepareReceptor(
properties=prop['prepare_receptor'],
input_receptor_pdb_path=receptor_path,
**paths['prepare_receptor']).launch()
for ligand_index, ligand_path in enumerate(small_molecules_list):
if ligand_index >= max_ligands: break
#Prepare Ligand
out_log.info('Prepare ligand')
fu.create_dir(prop['prepare_ligand']['path'])
out_log.debug('\nPaths:\n' + str(paths['prepare_ligand']) +
'\nProperties:\n' + str(prop['prepare_ligand']) +
'\n')
prepare_ligand.VinaPrepareLigand(
properties=prop['prepare_ligand'],
input_ligand_pdb_path=ligand_path,
**paths['prepare_ligand']).launch()
#Launch vina docking
paths['vina']['output_path'] = os.path.join(
prop['vina']['path'],
os.path.splitext(os.path.basename(receptor_path))[0] + '_' +
os.path.splitext(os.path.basename(ligand_path))[0] +
'_docking.pdbqt')
out_log.info('vina')
fu.create_dir(prop['vina']['path'])
out_log.debug('\nPaths:\n' + str(paths['vina']) +
'\nProperties:\n' + str(prop['vina']) + '\n')
vina.AutoDockVina(properties=prop['vina'],
**paths['vina']).launch()
#Docking to list
#Get top 10 ligands
elapsed_time = time.time() - start_time
out_log.info('')
out_log.info('')
out_log.info('Execution sucessful: ')
out_log.info(' Workflow_path: ' + workflow_path)
out_log.info(' Config File: ' + yaml_path)
out_log.info(' System: ' + system)
out_log.info('')
out_log.info('Elapsed time: ' + str(elapsed_time) + ' seconds')
out_log.info('')
def main():
from pycompss.api.api import compss_open, compss_barrier
start_time = time.time()
yaml_path = sys.argv[1]
system = sys.argv[2]
n_mutations = sys.argv[3]
conf = settings.YamlReader(yaml_path, system)
workflow_path = conf.properties[system]['workflow_path']
fu.create_dir(os.path.abspath(workflow_path))
out_log, _ = fu.get_logs(path=workflow_path, console=True, level='DEBUG')
paths_glob = conf.get_paths_dic()
prop_glob = conf.get_prop_dic()
out_log.info('')
out_log.info('_______GROMACS FULL WORKFLOW_______')
out_log.info('')
out_log.info("Command Executed:")
out_log.info(" ".join(sys.argv))
out_log.info('Workflow_path: ' + workflow_path)
out_log.info('Config File: ' + yaml_path)
out_log.info('System: ' + system)
out_log.info('Mutations limit: ' + n_mutations)
if len(sys.argv) >= 5:
out_log.info('Nodes: ' + sys.argv[4])
out_log.info('')
out_log.info('step1: mmbpdb -- Get PDB')
structure = conf.properties[system].get('initial_structure_pdb_path', None)
if structure is None or not os.path.isfile(structure):
out_log.info(22 * ' ' + 'Selected PDB code: ' +
prop_glob['step1_mmbpdb']['pdb_code'])
fu.create_dir(prop_glob['step1_mmbpdb']['path'])
pdb.MmbPdb().get_pdb(prop_glob['step1_mmbpdb']['pdb_code'],
paths_glob['step1_mmbpdb']['output_pdb_path'])
structure = paths_glob['step1_mmbpdb']['output_pdb_path']
else:
out_log.info(22 * ' ' + 'Selected PDB structure: ' + structure)
out_log.info('step2: mmbuniprot -- Get mutations')
mutations = conf.properties.get('input_mapped_mutations_list', None)
if mutations is None or len(mutations) < 7:
mmbuniprot = uniprot.MmbVariants(prop_glob['step1_mmbpdb']['pdb_code'])
mutations = mmbuniprot.get_pdb_variants()
if mutations is None or len(mutations) == 0:
return
else:
out_log.info(22 * ' ' + 'Number of obtained mutations: ' +
str(len(mutations)))
else:
mutations = [
m.strip() for m in conf.properties.get(
'input_mapped_mutations_list').split(',')
]
out_log.info(22 * ' ' + 'Number of mutations in list: ' +
str(len(mutations)))
mutations_limit = min(len(mutations), int(n_mutations))
out_log.info('')
out_log.info('Number of mutations to be modelled: ' + str(mutations_limit))
rms_list = []
mutations_counter = 0
for mut in mutations:
if mutations_counter == mutations_limit: break
mutations_counter += 1
mut = mut if not mut.startswith('*') else mut.replace('*', 'ALL')
paths = conf.get_paths_dic(mut)
prop = conf.get_prop_dic(mut)
out_log.info('')
out_log.info('-------------------------')
out_log.info(
str(mutations_counter) + '/' + str(mutations_limit) + ' ' + mut)
out_log.info('-------------------------')
out_log.info('')
out_log.info('step3: scw ---------- Model mutation')
fu.create_dir(prop['step3_scw']['path'])
paths['step3_scw']['input_pdb_path'] = structure
out_log.debug('Paths:')
out_log.debug(str(paths['step3_scw']))
out_log.debug('Properties:')
out_log.debug(str(prop['step3_scw']) + '\n')
scwrl_pc(properties=prop['step3_scw'], **paths['step3_scw'])
out_log.info('step4: p2g ---------- Create gromacs topology')
fu.create_dir(prop['step4_p2g']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step4_p2g']))
out_log.debug('Properties:')
out_log.debug(str(prop['step4_p2g']) + '\n')
pdb2gmx_pc(properties=prop['step4_p2g'], **paths['step4_p2g'])
out_log.info('step5: ec ----------- Define box dimensions')
fu.create_dir(prop['step5_ec']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step5_ec']))
out_log.debug('Properties:')
out_log.debug(str(prop['step5_ec']) + '\n')
editconf_pc(properties=prop['step5_ec'], **paths['step5_ec'])
out_log.info('step6: sol ---------- Fill the box with water molecules')
fu.create_dir(prop['step6_sol']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step6_sol']))
out_log.debug('Properties:')
out_log.debug(str(prop['step6_sol']) + '\n')
solvate_pc(properties=prop['step6_sol'], **paths['step6_sol'])
out_log.info(
'step7: gppions ------ Preprocessing: Adding monoatomic ions')
fu.create_dir(prop['step7_gppions']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step7_gppions']))
out_log.debug('Properties:')
out_log.debug(str(prop['step7_gppions']) + '\n')
grompp_pc(properties=prop['step7_gppions'], **paths['step7_gppions'])
out_log.info('step8: gio ---------- Running: Adding monoatomic ions')
fu.create_dir(prop['step8_gio']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step8_gio']))
out_log.debug('Properties:')
out_log.debug(str(prop['step8_gio']) + '\n')
genion_pc(properties=prop['step8_gio'], **paths['step8_gio'])
out_log.info('Step9: gppndx ------- Preprocessing index creation')
fu.create_dir(prop['step9_gppndx']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step9_gppndx']))
out_log.debug('Properties:')
out_log.debug(str(prop['step9_gppndx']) + '\n')
grompp_pc(properties=prop['step9_gppndx'], **paths['step9_gppndx'])
out_log.info('Step10: make_ndx ---- Create restrain index')
fu.create_dir(prop['step10_make_ndx']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step10_make_ndx']))
out_log.debug('Properties:')
out_log.debug(str(prop['step10_make_ndx']) + '\n')
make_ndx_pc(properties=prop['step10_make_ndx'],
**paths['step10_make_ndx'])
out_log.info('Step11: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step11_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step11_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step11_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step11_ndx2resttop'],
**paths['step11_ndx2resttop'])
out_log.info(
'step12: gppresmin --- Preprocessing: Mutated residue minimization'
)
fu.create_dir(prop['step12_gppresmin']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step12_gppresmin']))
out_log.debug('Properties:')
out_log.debug(str(prop['step12_gppresmin']) + '\n')
grompp_pc(properties=prop['step12_gppresmin'],
**paths['step12_gppresmin'])
out_log.info(
'step13: mdresmin ---- Running: Mutated residue minimization')
fu.create_dir(prop['step13_mdresmin']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step13_mdresmin']))
out_log.debug('Properties:')
out_log.debug(str(prop['step13_mdresmin']) + '\n')
mdrun_pc(properties=prop['step13_mdresmin'],
**paths['step13_mdresmin'])
out_log.info('Step14: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step14_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step14_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step14_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step14_ndx2resttop'],
**paths['step14_ndx2resttop'])
out_log.info('step15: gppmin ------ Preprocessing: minimization')
fu.create_dir(prop['step15_gppmin']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step15_gppmin']))
out_log.debug('Properties:')
out_log.debug(str(prop['step15_gppmin']) + '\n')
grompp_pc(properties=prop['step15_gppmin'], **paths['step15_gppmin'])
out_log.info('step16: mdmin ------- Running: minimization')
fu.create_dir(prop['step16_mdmin']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step16_mdmin']))
out_log.debug('Properties:')
out_log.debug(str(prop['step16_mdmin']) + '\n')
mdrun_pc(properties=prop['step16_mdmin'], **paths['step16_mdmin'])
out_log.info('Step17: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step17_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step17_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step17_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step17_ndx2resttop'],
**paths['step17_ndx2resttop'])
out_log.info(
'step18: gppsa ------- Preprocessing: simulated annealing')
fu.create_dir(prop['step18_gppsa']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step18_gppsa']))
out_log.debug('Properties:')
out_log.debug(str(prop['step18_gppsa']) + '\n')
grompp_pc(properties=prop['step18_gppsa'], **paths['step18_gppsa'])
out_log.info('step19: mdsa -------- Running: simulated annealing')
fu.create_dir(prop['step19_mdsa']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step19_mdsa']))
out_log.debug('Properties:')
out_log.debug(str(prop['step19_mdsa']) + '\n')
mdrun_pc_cpt(properties=prop['step19_mdsa'], **paths['step19_mdsa'])
out_log.info(
'step20: gppnvt_1000 - Preprocessing: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step20_gppnvt_1000']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step20_gppnvt_1000']))
out_log.debug('Properties:')
out_log.debug(str(prop['step20_gppnvt_1000']) + '\n')
grompp_pc_cpt(properties=prop['step20_gppnvt_1000'],
**paths['step20_gppnvt_1000'])
out_log.info(
'step21: mdnvt_1000 -- Running: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step21_mdnvt_1000']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step21_mdnvt_1000']))
out_log.debug('Properties:')
out_log.debug(str(prop['step21_mdnvt_1000']) + '\n')
mdrun_pc_cpt(properties=prop['step21_mdnvt_1000'],
**paths['step21_mdnvt_1000'])
out_log.info('Step22: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step22_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step22_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step22_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step22_ndx2resttop'],
**paths['step22_ndx2resttop'])
out_log.info(
'step23: gppnvt_800 -- Preprocessing: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step23_gppnvt_800']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step23_gppnvt_800']))
out_log.debug('Properties:')
out_log.debug(str(prop['step23_gppnvt_800']) + '\n')
grompp_pc_cpt(properties=prop['step23_gppnvt_800'],
**paths['step23_gppnvt_800'])
out_log.info(
'step24: mdnvt_800 --- Running: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step24_mdnvt_800']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step24_mdnvt_800']))
out_log.debug('Properties:')
out_log.debug(str(prop['step24_mdnvt_800']) + '\n')
mdrun_pc_cpt(properties=prop['step24_mdnvt_800'],
**paths['step24_mdnvt_800'])
out_log.info('Step25: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step25_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step25_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step25_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step25_ndx2resttop'],
**paths['step25_ndx2resttop'])
out_log.info(
'step26: gppnpt_500 -- Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step26_gppnpt_500']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step26_gppnpt_500']))
out_log.debug('Properties:')
out_log.debug(str(prop['step26_gppnpt_500']) + '\n')
grompp_pc_cpt(properties=prop['step26_gppnpt_500'],
**paths['step26_gppnpt_500'])
out_log.info(
'step27: mdnpt_500 --- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step27_mdnpt_500']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step27_mdnpt_500']))
out_log.debug('Properties:')
out_log.debug(str(prop['step27_mdnpt_500']) + '\n')
mdrun_pc_cpt(properties=prop['step27_mdnpt_500'],
**paths['step27_mdnpt_500'])
out_log.info('Step28: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step28_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step28_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step28_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step28_ndx2resttop'],
**paths['step28_ndx2resttop'])
out_log.info(
'step29: gppnpt_300 -- Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step29_gppnpt_300']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step29_gppnpt_300']))
out_log.debug('Properties:')
out_log.debug(str(prop['step29_gppnpt_300']) + '\n')
grompp_pc_cpt(properties=prop['step29_gppnpt_300'],
**paths['step29_gppnpt_300'])
out_log.info(
'step30: mdnpt_300 --- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step30_mdnpt_300']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step30_mdnpt_300']))
out_log.debug('Properties:')
out_log.debug(str(prop['step30_mdnpt_300']) + '\n')
mdrun_pc_cpt(properties=prop['step30_mdnpt_300'],
**paths['step30_mdnpt_300'])
out_log.info('Step31: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step31_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step31_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step31_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step31_ndx2resttop'],
**paths['step31_ndx2resttop'])
out_log.info(
'step32: gppnpt_200 -- Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step32_gppnpt_200']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step32_gppnpt_200']))
out_log.debug('Properties:')
out_log.debug(str(prop['step32_gppnpt_200']) + '\n')
grompp_pc_cpt(properties=prop['step32_gppnpt_200'],
**paths['step32_gppnpt_200'])
out_log.info(
'step33: mdnpt_200 --- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step33_mdnpt_200']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step33_mdnpt_200']))
out_log.debug('Properties:')
out_log.debug(str(prop['step33_mdnpt_200']) + '\n')
mdrun_pc_cpt(properties=prop['step33_mdnpt_200'],
**paths['step33_mdnpt_200'])
out_log.info('Step34: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step34_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step34_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step34_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step34_ndx2resttop'],
**paths['step34_ndx2resttop'])
out_log.info(
'step35: gppnpt_100 -- Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step35_gppnpt_100']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step35_gppnpt_100']))
out_log.debug('Properties:')
out_log.debug(str(prop['step35_gppnpt_100']) + '\n')
grompp_pc_cpt(properties=prop['step35_gppnpt_100'],
**paths['step35_gppnpt_100'])
out_log.info(
'step36: mdnpt_100 --- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step36_mdnpt_100']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step36_mdnpt_100']))
out_log.debug('Properties:')
out_log.debug(str(prop['step36_mdnpt_100']) + '\n')
mdrun_pc_cpt(properties=prop['step36_mdnpt_100'],
**paths['step36_mdnpt_100'])
out_log.info('Step37: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step37_ndx2resttop']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step37_ndx2resttop']))
out_log.debug('Properties:')
out_log.debug(str(prop['step37_ndx2resttop']) + '\n')
ndx2resttop_pc(properties=prop['step37_ndx2resttop'],
**paths['step37_ndx2resttop'])
out_log.info(
'step38: gppnpt ------ Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step38_gppnpt']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step38_gppnpt']))
out_log.debug('Properties:')
out_log.debug(str(prop['step38_gppnpt']) + '\n')
grompp_pc_cpt(properties=prop['step38_gppnpt'],
**paths['step38_gppnpt'])
out_log.info(
'step39: mdnpt ------- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step39_mdnpt']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step39_mdnpt']))
out_log.debug('Properties:')
out_log.debug(str(prop['step39_mdnpt']) + '\n')
mdrun_pc_cpt(properties=prop['step39_mdnpt'], **paths['step39_mdnpt'])
out_log.info(
'step40: gppmd ------- Preprocessing: Free Molecular dynamics')
fu.create_dir(prop['step40_gppmd']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step40_gppmd']))
out_log.debug('Properties:')
out_log.debug(str(prop['step40_gppmd']) + '\n')
grompp_pc_cpt(properties=prop['step40_gppmd'], **paths['step40_gppmd'])
out_log.info('step41: md ---------- Running: Free Molecular dynamics')
fu.create_dir(prop['step41_md']['path'])
out_log.debug('Paths:')
out_log.debug(str(paths['step41_md']))
out_log.debug('Properties:')
out_log.debug(str(prop['step41_md']) + '\n')
mdrun_pc_cpt(properties=prop['step41_md'], **paths['step41_md'])
# out_log.info('step42: rmsd -------- Computing RMSD')
# fu.create_dir(prop['step42_rmsd']['path'])
# out_log.debug('Paths:')
# out_log.debug(str(paths['step42_rmsd']))
# out_log.debug('Properties:')
# out_log.debug(str(prop['step42_rmsd'])+'\n')
# rms_list.append(rms_pc(properties=prop['step42_rmsd'], **paths['step42_rmsd']))
# fu.remove_temp_files(['#', '.top', '.plotscript', '.edr', '.xtc', '.itp', '.top', '.log', '.pdb', '.cpt', '.mdp', '.xvg', '.seq'])
#
# xvg_dict = reduce(merge_dictionaries, rms_list)
#
# out_log.info('')
# out_log.info('step43: gnuplot ----- Creating RMSD plot')
# fu.create_dir(prop_glob['step43_gnuplot']['path'])
# output_png_path = paths_glob['step43_gnuplot']['output_png_path']
# properties = prop_glob['step43_gnuplot']
# gnuplot_pc(xvg_dict, output_png_path, properties)
#
# png = compss_open(output_png_path)
compss_barrier()
elapsed_time = time.time() - start_time
out_log.info('')
out_log.info('')
out_log.info('Execution sucessful: ')
out_log.info(' Workflow_path: ' + workflow_path)
out_log.info(' Config File: ' + yaml_path)
out_log.info(' System: ' + system)
if len(sys.argv) >= 5:
out_log.info(' Nodes: ' + sys.argv[4])
out_log.info('')
out_log.info('Elapsed time: ' + str(elapsed_time) + ' seconds')
out_log.info('')
def main():
start_time = time.time()
yaml_path=sys.argv[1]
system=sys.argv[2]
n_mutations=sys.argv[3]
conf = settings.YamlReader(yaml_path, system)
workflow_path = conf.properties[system]['workflow_path']
fu.create_dir(os.path.abspath(workflow_path))
out_log, _ = fu.get_logs(path=workflow_path, console=True)
paths_glob = conf.get_paths_dic()
prop_glob = conf.get_prop_dic()
out_log.info('')
out_log.info('_______GROMACS FULL WORKFLOW_______')
out_log.info('')
out_log.info("Command Executed:")
out_log.info(" ".join(sys.argv))
out_log.info('Workflow_path: '+workflow_path)
out_log.info('Config File: '+yaml_path)
out_log.info('System: '+system)
out_log.info('Mutations limit: '+n_mutations)
if len(sys.argv) >= 5:
out_log.info('Nodes: '+sys.argv[4])
out_log.info('')
out_log.info( 'step1: mmbpdb -- Get PDB')
structure = conf.properties[system].get('initial_structure_pdb_path', None)
if structure is None or not os.path.isfile(structure):
out_log.info( ' Selected PDB code: ' + prop_glob['step1_mmbpdb']['pdb_code'])
fu.create_dir(prop_glob['step1_mmbpdb']['path'])
pdb.MmbPdb().get_pdb(prop_glob['step1_mmbpdb']['pdb_code'], paths_glob['step1_mmbpdb']['output_pdb_path'])
structure = paths_glob['step1_mmbpdb']['output_pdb_path']
out_log.info( 'step2: mmbuniprot -- Get mutations')
mutations = conf.properties.get('input_mapped_mutations_list', None)
if mutations is None or len(mutations) < 7:
mmbuniprot = uniprot.MmbVariants(prop_glob['step1_mmbpdb']['pdb_code'])
mutations = mmbuniprot.get_pdb_variants()
if mutations is None or len(mutations) == 0: return
else:
mutations = [m.strip() for m in conf.properties.get('input_mapped_mutations_list').split(',')]
mutations_limit = min(len(mutations), int(n_mutations))
out_log.info('')
out_log.info('Number of mutations to be modelled: ' + str(mutations_limit))
rms_list = []
mutations_counter = 0
for mut in mutations:
if mutations_counter == mutations_limit: break
mutations_counter += 1
paths = conf.get_paths_dic(mut)
prop = conf.get_prop_dic(mut, global_log=out_log)
out_log.info('')
out_log.info('-------------------------')
out_log.info(str(mutations_counter) + '/' + str(mutations_limit) + ' ' + mut)
out_log.info('-------------------------')
out_log.info('')
out_log.info('step3: scw ------ Model mutation')
fu.create_dir(prop['step3_scw']['path'])
paths['step3_scw']['input_pdb_path']=structure
scwrl.Scwrl4(properties=prop['step3_scw'], **paths['step3_scw']).launch()
out_log.info('step4: p2g ------ Create gromacs topology')
fu.create_dir(prop['step4_p2g']['path'])
pdb2gmx.Pdb2gmx(properties=prop['step4_p2g'], **paths['step4_p2g']).launch()
out_log.info('step5: ec ------- Define box dimensions')
fu.create_dir(prop['step5_ec']['path'])
editconf.Editconf(properties=prop['step5_ec'], **paths['step5_ec']).launch()
out_log.info('step6: sol ------ Fill the box with water molecules')
fu.create_dir(prop['step6_sol']['path'])
solvate.Solvate(properties=prop['step6_sol'], **paths['step6_sol']).launch()
out_log.info('step7: gppions -- Preprocessing: Adding monoatomic ions')
fu.create_dir(prop['step7_gppions']['path'])
grompp.Grompp(properties=prop['step7_gppions'], **paths['step7_gppions']).launch()
out_log.info('step8: gio ------ Running: Adding monoatomic ions')
fu.create_dir(prop['step8_gio']['path'])
genion.Genion(properties=prop['step8_gio'], **paths['step8_gio']).launch()
out_log.info('step9: gppmin --- Preprocessing: Energy minimization')
fu.create_dir(prop['step9_gppmin']['path'])
grompp.Grompp(properties=prop['step9_gppmin'], **paths['step9_gppmin']).launch()
out_log.info('step10: mdmin ---- Running: Energy minimization')
fu.create_dir(prop['step10_mdmin']['path'])
mdrun.Mdrun(properties=prop['step10_mdmin'], **paths['step10_mdmin']).launch()
out_log.info('step11: gppnvt --- Preprocessing: nvt constant number of molecules, volume and temp')
fu.create_dir(prop['step11_gppnvt']['path'])
grompp.Grompp(properties=prop['step11_gppnvt'], **paths['step11_gppnvt']).launch()
out_log.info('step12: mdnvt ---- Running: nvt constant number of molecules, volume and temp')
fu.create_dir(prop['step12_mdnvt']['path'])
mdrun.Mdrun(properties=prop['step12_mdnvt'], **paths['step12_mdnvt']).launch()
out_log.info('step13: gppnpt --- Preprocessing: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step13_gppnpt']['path'])
grompp.Grompp(properties=prop['step13_gppnpt'], **paths['step13_gppnpt']).launch()
out_log.info('step14: mdnpt ---- Running: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step14_mdnpt']['path'])
mdrun.Mdrun(properties=prop['step14_mdnpt'], **paths['step14_mdnpt']).launch()
out_log.info('step15: gppeq ---- Preprocessing: 1ns Molecular dynamics Equilibration')
fu.create_dir(prop['step15_gppeq']['path'])
grompp.Grompp(properties=prop['step15_gppeq'], **paths['step15_gppeq']).launch()
out_log.info('step16: mdeq ----- Running: Free Molecular dynamics Equilibration')
fu.create_dir(prop['step16_mdeq']['path'])
mdrun.Mdrun(properties=prop['step16_mdeq'], **paths['step16_mdeq']).launch()
out_log.info('step17: rmsd ----- Computing RMSD')
fu.create_dir(prop['step17_rmsd']['path'])
rms_list.append(rms.Rms(properties=prop['step17_rmsd'], **paths['step17_rmsd']).launch())
removed_list = fu.remove_temp_files(['#', '.top', '.plotscript', '.edr', '.xtc', '.itp', '.top', '.log', '.pdb', '.cpt', '.mdp', '.xvg', '.grp', '.seq'])
xvg_dict=reduce(lambda a, b: dict(a, **b), rms_list)
out_log.info('step18: gnuplot ----- Creating RMSD plot')
fu.create_dir(prop_glob['step18_gnuplot']['path'])
gnuplot.Gnuplot(input_xvg_path_dict=xvg_dict, properties=prop_glob['step18_gnuplot'], **paths_glob['step18_gnuplot']).launch()
elapsed_time = time.time() - start_time
out_log.info('')
out_log.info('')
out_log.info('Execution sucessful: ')
out_log.info(' Workflow_path: '+workflow_path)
out_log.info(' Config File: '+yaml_path)
out_log.info(' System: '+system)
if len(sys.argv) >= 5:
out_log.info(' Nodes: '+sys.argv[4])
out_log.info('')
out_log.info('Elapsed time: '+str(elapsed_time)+' seconds')
out_log.info('')
def main():
start_time = time.time()
yaml_path=sys.argv[1]
system=sys.argv[2]
n_mutations=sys.argv[3]
conf = settings.YamlReader(yaml_path, system)
workflow_path = conf.properties[system]['workflow_path']
fu.create_dir(os.path.abspath(workflow_path))
out_log, _ = fu.get_logs(path=workflow_path, console=True)
paths_glob = conf.get_paths_dic()
prop_glob = conf.get_prop_dic()
out_log.info('')
out_log.info('_______GROMACS FULL WORKFLOW_______')
out_log.info('')
out_log.info("Command Executed:")
out_log.info(" ".join(sys.argv))
out_log.info('Workflow_path: '+workflow_path)
out_log.info('Config File: '+yaml_path)
out_log.info('System: '+system)
out_log.info('Mutations limit: '+n_mutations)
if len(sys.argv) >= 5:
out_log.info('Nodes: '+sys.argv[4])
out_log.info('')
out_log.info( 'step1: mmbpdb -- Get PDB')
structure = conf.properties[system].get('initial_structure_pdb_path', None)
if structure is None or not os.path.isfile(structure):
out_log.info( ' Selected PDB code: ' + prop_glob['step1_mmbpdb']['pdb_code'])
fu.create_dir(prop_glob['step1_mmbpdb']['path'])
pdb.MmbPdb().get_pdb(prop_glob['step1_mmbpdb']['pdb_code'], paths_glob['step1_mmbpdb']['output_pdb_path'])
structure = paths_glob['step1_mmbpdb']['output_pdb_path']
out_log.info( 'step2: mmbuniprot -- Get mutations')
mutations = conf.properties.get('input_mapped_mutations_list', None)
if mutations is None or len(mutations) < 7:
mmbuniprot = uniprot.MmbVariants(prop_glob['step1_mmbpdb']['pdb_code'])
mutations = mmbuniprot.get_pdb_variants()
if mutations is None or len(mutations) == 0: return
else:
mutations = [m.strip() for m in conf.properties.get('input_mapped_mutations_list').split(',')]
mutations_limit = min(len(mutations), int(n_mutations))
out_log.info('')
out_log.info('Number of mutations to be modelled: ' + str(mutations_limit))
rms_list = []
mutations_counter = 0
for mut in mutations:
if mutations_counter == mutations_limit: break
mutations_counter += 1
mut = mut if not mut.startswith('*') else mut.replace('*', 'ALL')
paths = conf.get_paths_dic(mut)
prop = conf.get_prop_dic(mut, global_log=out_log)
out_log.info('')
out_log.info('-------------------------')
out_log.info(str(mutations_counter) + '/' + str(mutations_limit) + ' ' + mut)
out_log.info('-------------------------')
out_log.info('')
out_log.info('step3: scw --------- Model mutation')
fu.create_dir(prop['step3_scw']['path'])
paths['step3_scw']['input_pdb_path']=structure
scwrl.Scwrl4(properties=prop['step3_scw'], **paths['step3_scw']).launch()
out_log.info('step4: p2g --------- Create gromacs topology')
fu.create_dir(prop['step4_p2g']['path'])
pdb2gmx.Pdb2gmx(properties=prop['step4_p2g'], **paths['step4_p2g']).launch()
out_log.info('step5: ec ---------- Define box dimensions')
fu.create_dir(prop['step5_ec']['path'])
editconf.Editconf(properties=prop['step5_ec'], **paths['step5_ec']).launch()
out_log.info('step6: sol --------- Fill the box with water molecules')
fu.create_dir(prop['step6_sol']['path'])
solvate.Solvate(properties=prop['step6_sol'], **paths['step6_sol']).launch()
out_log.info('step7: gppions ----- Preprocessing: Adding monoatomic ions')
fu.create_dir(prop['step7_gppions']['path'])
grompp.Grompp(properties=prop['step7_gppions'], **paths['step7_gppions']).launch()
out_log.info('step8: gio --------- Running: Adding monoatomic ions')
fu.create_dir(prop['step8_gio']['path'])
genion.Genion(properties=prop['step8_gio'], **paths['step8_gio']).launch()
out_log.info('Step9: gppndx ------- Preprocessing index creation')
fu.create_dir(prop['step9_gppndx']['path'])
grompp.Grompp(properties=prop['step9_gppndx'], **paths['step9_gppndx']).launch()
out_log.info('Step10: make_ndx ---- Create restrain index')
fu.create_dir(prop['step10_make_ndx']['path'])
make_ndx.MakeNdx(properties=prop['step10_make_ndx'], **paths['step10_make_ndx']).launch()
out_log.info('Step11: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step11_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step11_ndx2resttop'], **paths['step11_ndx2resttop']).launch()
out_log.info('step12: gppresmin Preprocessing: Mutated residue minimization')
fu.create_dir(prop['step12_gppresmin']['path'])
grompp.Grompp(properties=prop['step12_gppresmin'], **paths['step12_gppresmin']).launch()
out_log.info('step13: mdresmin ---- Running: Mutated residue minimization')
fu.create_dir(prop['step13_mdresmin']['path'])
mdrun.Mdrun(properties=prop['step13_mdresmin'], **paths['step13_mdresmin']).launch()
out_log.info('Step14: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step14_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step14_ndx2resttop'], **paths['step14_ndx2resttop']).launch()
out_log.info('step15: gppmin Preprocessing: minimization')
fu.create_dir(prop['step15_gppmin']['path'])
grompp.Grompp(properties=prop['step15_gppmin'], **paths['step15_gppmin']).launch()
out_log.info('step16: mdmin ---- Running: minimization')
fu.create_dir(prop['step16_mdmin']['path'])
mdrun.Mdrun(properties=prop['step16_mdmin'], **paths['step16_mdmin']).launch()
out_log.info('Step17: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step17_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step17_ndx2resttop'], **paths['step17_ndx2resttop']).launch()
out_log.info('step18: gppsa Preprocessing: simulated annealing')
fu.create_dir(prop['step18_gppsa']['path'])
grompp.Grompp(properties=prop['step18_gppsa'], **paths['step18_gppsa']).launch()
out_log.info('step19: mdsa ---- Running: simulated annealing')
fu.create_dir(prop['step19_mdsa']['path'])
mdrun.Mdrun(properties=prop['step19_mdsa'], **paths['step19_mdsa']).launch()
out_log.info('step20: gppnvt_1000 Preprocessing: nvt constant number of molecules, volume and temp')
fu.create_dir(prop['step20_gppnvt_1000']['path'])
grompp.Grompp(properties=prop['step20_gppnvt_1000'], **paths['step20_gppnvt_1000']).launch()
out_log.info('step21: mdnvt_1000 ---- Running: nvt constant number of molecules, volume and temp')
fu.create_dir(prop['step21_mdnvt_1000']['path'])
mdrun.Mdrun(properties=prop['step21_mdnvt_1000'], **paths['step21_mdnvt_1000']).launch()
out_log.info('Step22: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step22_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step22_ndx2resttop'], **paths['step22_ndx2resttop']).launch()
out_log.info('step23: gppnvt_800 Preprocessing: nvt constant number of molecules, volume and temp')
fu.create_dir(prop['step23_gppnvt_800']['path'])
grompp.Grompp(properties=prop['step23_gppnvt_800'], **paths['step23_gppnvt_800']).launch()
out_log.info('step24: mdnvt_800 ---- Running: nvt constant number of molecules, volume and temp')
fu.create_dir(prop['step24_mdnvt_800']['path'])
mdrun.Mdrun(properties=prop['step24_mdnvt_800'], **paths['step24_mdnvt_800']).launch()
out_log.info('Step25: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step25_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step25_ndx2resttop'], **paths['step25_ndx2resttop']).launch()
out_log.info('step26: gppnpt_500 Preprocessing: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step26_gppnpt_500']['path'])
grompp.Grompp(properties=prop['step26_gppnpt_500'], **paths['step26_gppnpt_500']).launch()
out_log.info('step27: mdnpt_500 ---- Running: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step27_mdnpt_500']['path'])
mdrun.Mdrun(properties=prop['step27_mdnpt_500'], **paths['step27_mdnpt_500']).launch()
out_log.info('Step28: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step28_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step28_ndx2resttop'], **paths['step28_ndx2resttop']).launch()
out_log.info('step29: gppnpt_300 Preprocessing: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step29_gppnpt_300']['path'])
grompp.Grompp(properties=prop['step29_gppnpt_300'], **paths['step29_gppnpt_300']).launch()
out_log.info('step30: mdnpt_300 ---- Running: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step30_mdnpt_300']['path'])
mdrun.Mdrun(properties=prop['step30_mdnpt_300'], **paths['step30_mdnpt_300']).launch()
out_log.info('Step31: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step31_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step31_ndx2resttop'], **paths['step31_ndx2resttop']).launch()
out_log.info('step32: gppnpt_200 Preprocessing: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step32_gppnpt_200']['path'])
grompp.Grompp(properties=prop['step32_gppnpt_200'], **paths['step32_gppnpt_200']).launch()
out_log.info('step33: mdnpt_200 ---- Running: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step33_mdnpt_200']['path'])
mdrun.Mdrun(properties=prop['step33_mdnpt_200'], **paths['step33_mdnpt_200']).launch()
out_log.info('Step34: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step34_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step34_ndx2resttop'], **paths['step34_ndx2resttop']).launch()
out_log.info('step35: gppnpt_100 Preprocessing: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step35_gppnpt_100']['path'])
grompp.Grompp(properties=prop['step35_gppnpt_100'], **paths['step35_gppnpt_100']).launch()
out_log.info('step36: mdnpt_100 ---- Running: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step36_mdnpt_100']['path'])
mdrun.Mdrun(properties=prop['step36_mdnpt_100'], **paths['step36_mdnpt_100']).launch()
out_log.info('Step37: ndx2resttop - Create restrain topology')
fu.create_dir(prop['step37_ndx2resttop']['path'])
ndx2resttop.Ndx2resttop(properties=prop['step37_ndx2resttop'], **paths['step37_ndx2resttop']).launch()
out_log.info('step38: gppnpt - Preprocessing: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step38_gppnpt']['path'])
grompp.Grompp(properties=prop['step38_gppnpt'], **paths['step38_gppnpt']).launch()
out_log.info('step39: mdnpt ---- Running: npt constant number of molecules, pressure and temp')
fu.create_dir(prop['step39_mdnpt']['path'])
mdrun.Mdrun(properties=prop['step39_mdnpt'], **paths['step39_mdnpt']).launch()
fu.remove_temp_files(['#', '.top', '.plotscript', '.edr', '.xtc', '.itp', '.top', '.log', '.pdb', '.cpt', '.mdp', '.xvg', '.seq'])
elapsed_time = time.time() - start_time
out_log.info('')
out_log.info('')
out_log.info('Execution sucessful: ')
out_log.info(' Workflow_path: '+workflow_path)
out_log.info(' Config File: '+yaml_path)
out_log.info(' System: '+system)
if len(sys.argv) >= 5:
out_log.info(' Nodes: '+sys.argv[4])
out_log.info('')
out_log.info('Elapsed time: '+str(elapsed_time)+' seconds')
out_log.info('')
def main():
start_time = time.time()
yaml_path = sys.argv[1]
system = sys.argv[2]
conf = settings.YamlReader(yaml_path, system)
workflow_path = conf.properties[system]['workflow_path']
fu.create_dir(os.path.abspath(workflow_path))
out_log, _ = fu.get_logs(path=workflow_path, console=True)
paths = conf.get_paths_dic()
prop = conf.get_prop_dic(global_log=out_log)
out_log.info('')
out_log.info('_______MD SETUP FULL WORKFLOW_______')
out_log.info('')
out_log.info('step1: mmbpdb --- Get PDB')
structure = conf.properties[system].get('initial_structure_pdb_path', None)
if structure is None or not os.path.isfile(structure):
out_log.info(' Selected PDB code: ' +
prop['step1_mmbpdb']['pdb_code'])
fu.create_dir(prop['step1_mmbpdb']['path'])
pdb.MmbPdb().get_pdb(prop['step1_mmbpdb']['pdb_code'],
paths['step1_mmbpdb']['output_pdb_path'])
structure = paths['step1_mmbpdb']['output_pdb_path']
out_log.info('step2: p2g ------ Create gromacs topology')
fu.create_dir(prop['step2_p2g']['path'])
pdb2gmx.Pdb2gmx(properties=prop['step2_p2g'],
**paths['step2_p2g']).launch()
out_log.info('step3: ec ------- Define box dimensions')
fu.create_dir(prop['step3_ec']['path'])
editconf.Editconf(properties=prop['step3_ec'],
**paths['step3_ec']).launch()
out_log.info('step4: sol ------ Fill the box with water molecules')
fu.create_dir(prop['step4_sol']['path'])
solvate.Solvate(properties=prop['step4_sol'],
**paths['step4_sol']).launch()
out_log.info('step5: gppions -- Preprocessing: Adding monoatomic ions')
fu.create_dir(prop['step5_gppions']['path'])
grompp.Grompp(properties=prop['step5_gppions'],
**paths['step5_gppions']).launch()
out_log.info('step6: gio ------ Running: Adding monoatomic ions')
fu.create_dir(prop['step6_gio']['path'])
genion.Genion(properties=prop['step6_gio'], **paths['step6_gio']).launch()
out_log.info('step7: gppmin --- Preprocessing: Energy minimization')
fu.create_dir(prop['step7_gppmin']['path'])
grompp.Grompp(properties=prop['step7_gppmin'],
**paths['step7_gppmin']).launch()
out_log.info('step8: mdmin ---- Running: Energy minimization')
fu.create_dir(prop['step8_mdmin']['path'])
mdrun.Mdrun(properties=prop['step8_mdmin'],
**paths['step8_mdmin']).launch()
out_log.info(
'step9: gppnvt --- Preprocessing: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step9_gppnvt']['path'])
grompp.Grompp(properties=prop['step9_gppnvt'],
**paths['step9_gppnvt']).launch()
out_log.info(
'step10: mdnvt ---- Running: nvt constant number of molecules, volume and temp'
)
fu.create_dir(prop['step10_mdnvt']['path'])
mdrun.Mdrun(properties=prop['step10_mdnvt'],
**paths['step10_mdnvt']).launch()
out_log.info(
'step11: gppnpt --- Preprocessing: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step11_gppnpt']['path'])
grompp.Grompp(properties=prop['step11_gppnpt'],
**paths['step11_gppnpt']).launch()
out_log.info(
'step12: mdnpt ---- Running: npt constant number of molecules, pressure and temp'
)
fu.create_dir(prop['step12_mdnpt']['path'])
mdrun.Mdrun(properties=prop['step12_mdnpt'],
**paths['step12_mdnpt']).launch()
out_log.info(
'step13: gppeq ---- Preprocessing: Molecular dynamics Equilibration')
fu.create_dir(prop['step13_gppeq']['path'])
grompp.Grompp(properties=prop['step13_gppeq'],
**paths['step13_gppeq']).launch()
out_log.info(
'step14: mdeq ----- Running: Molecular dynamics Equilibration')
fu.create_dir(prop['step14_mdeq']['path'])
mdrun.Mdrun(properties=prop['step14_mdeq'],
**paths['step14_mdeq']).launch()
#Create setupfiles dir and copy files
setupfiles_path = os.path.join(workflow_path, 'setupfiles')
fu.create_dir(setupfiles_path)
shutil.copy(paths['step14_mdeq']['output_gro_path'],
os.path.join(setupfiles_path, 'md_setup.gro'))
shutil.copy(paths['step14_mdeq']['output_cpt_path'],
os.path.join(setupfiles_path, 'md_setup.cpt'))
shutil.copy(paths['step6_gio']['output_top_zip_path'],
os.path.join(setupfiles_path, 'md_setup.zip'))
removed_list = fu.remove_temp_files([
'#', '.top', '.plotscript', '.edr', '.xtc', '.itp', '.top', '.log',
'.pdb', '.cpt', '.mdp'
])
out_log.info('')
out_log.info('Removing unwanted files: ')
for removed_file in removed_list:
out_log.info(' X ' + removed_file)
elapsed_time = time.time() - start_time
out_log.info('')
out_log.info('')
out_log.info('Execution sucessful: ')
out_log.info(' Workflow_path: ' + workflow_path)
out_log.info(' Config File: ' + yaml_path)
out_log.info(' System: ' + system)
if len(sys.argv) >= 4:
out_log.info(' Nodes: ' + sys.argv[3])
out_log.info('')
out_log.info('Elapsed time: ' + str(elapsed_time) + ' seconds')
out_log.info('')