Add modules

.gitignore

@@ -1,4 +1,3 @@
-auto_namd/
 __pycache__
 testing
 hosts.sh

auto_namd/functions.py

@@ -0,0 +1,46 @@
+import os
+import re
+import argparse
+
+# Natural sort
+def natural_key(string_):
+    return [int(s) if s.isdigit() else s for s in re.split(r'(\d+)', string_)]
+
+
+# Return absolute path from relative or absolute path
+def abs_path(path):
+    abs_path = os.path.abspath(path)
+    return abs_path
+
+
+# Sanitize user input paths
+def san_path(path):
+    san_path = os.path.normpath(path)
+    return san_path
+
+
+# Argument parser for run_simulations.py
+def sim_parser(defaults):
+    # Use default settings from run_simulation.py to generate argument parser
+    parser = argparse.ArgumentParser()
+    for _arg, _val in defaults.items():
+            parser.add_argument(f'--{_arg}', type=type(_val[0]), default=_val[0], help=_val[1])
+    args_dict = vars(parser.parse_args())
+    return args_dict
+
+
+# Argument parser for run_analysis.py
+def analysis_parser():
+    parser = argparse.ArgumentParser()
+    parser.add_argument('--steps', type=int,
+                    help='Number of timesteps to run the simulation')
+    parser.add_argument('--jobs_path', type=str, nargs='+', action='append',
+                    help='Directory path containing the jobs to be run')
+    parser.add_argument('--namd_params', type=str,
+                    help='Optional parameters to send to namd')
+    parser.add_argument('--ffs_path', type=str,
+                    help='Location of the forcefield files')
+    parser.add_argument('--namd2_bin', type=str,
+                    help='Location of the namd2 executable')
+    args = parser.parse_args()
+    return args

auto_namd/job.py

@@ -0,0 +1,113 @@
+import os
+import sys
+import glob
+
+from auto_namd.functions import *
+from auto_namd.simulation import Simulation
+
+
+class Job:
+    """
+    A class that represents a job/system residing in a unique directory path
+
+    Attributes:
+    self.path = absolute job directory path
+    self.name = name of the job, derived from parent directory
+    self.prefix = self.path + self.name
+    self.pdb = latest .pdb file
+    self.psf = latest .psf file
+    self.coor = latest .coor file
+    self.stage = current simulation stage
+    self.step = current simulation steps
+    """
+
+    def __init__(self, path):
+        self.path = path
+        self.name = self.get_job_name()
+        self.prefix = os.path.join(self.path, self.name)
+        self.pdb, self.psf = self.get_pdb_and_psf()
+        self.stage, self.step, self.coor = self.get_stage()
+
+
+    def get_job_name(self):
+        '''Get job name from path'''
+        name = os.path.basename(self.path)
+        return name
+
+
+    def get_pdb_and_psf(self):
+        pdb = glob.glob(f'{self.prefix}*_solv_ion.pdb')
+        psf = glob.glob(f'{self.prefix}*_solv_ion.psf')
+        if len(pdb) == 1 and len(psf) == 1:
+            return pdb[0], psf[0]
+        pdb = glob.glob(f'{self.prefix}.pdb')
+        psf = glob.glob(f'{self.prefix}.psf')
+        if len(pdb) == 1 and len(psf) == 1:
+            return pdb[0], psf[0]
+        else:
+            print('No PDB or PSF files found, exiting...')
+            sys.exit(1)
+
+
+    def get_stage(self):
+        coors_path = self.prefix + '*.coor'
+        coors = glob.glob(coors_path)
+        coors.sort(key=natural_key)
+        if len(coors) >= 1:
+            coor = coors[-1]
+            stage = coor.split('_')[-2].split('.')[0]
+            step = int(coor.split('_')[-1].split('.')[0])
+        else:
+            coor = ''
+            stage = ''
+            step = 0
+        return stage, int(step), coor
+
+
+    # allow the Simulation class to instantiate via the simulate() method
+    def simulate(self, ffs_path, steps, namdbin, params):
+        Simulation(self, ffs_path, steps, namdbin, params)
+
+
+    def info(self):
+        print(f'Job Path: {self.path}\n'
+              f'Name: {self.name}\n'
+              f'Working PDB: {self.pdb}\n'
+              f'Working PSF: {self.psf}\n'
+              f'Previous Step: {self.stage}\n'
+              f'Previous Step Number: {str(self.step)}\n'
+              )
+
+
+"""Job control"""
+def get_next_job(jobs_path):
+    jobs_path = san_path(jobs_path)
+    job_dirs_l = get_jobs_from_path(jobs_path)
+    jobs = create_job_instances(job_dirs_l)
+    next_job = get_youngest_job(jobs)
+    return next_job
+
+
+def get_jobs_from_path(jobs_path):
+    # Only return job paths with a pdb file
+    jobs_path = os.path.join(jobs_path, '**/*.pdb')
+    job_dirs = glob.glob(jobs_path, recursive=True)
+    job_dirs_l = []
+    for job_dir in job_dirs:
+        job_dirs_l.append(os.path.dirname(job_dir))
+    if len(job_dirs_l) < 1:
+        print('No valid jobs found in jobs path!')
+        sys.exit(1)
+    return job_dirs_l
+
+
+def create_job_instances(job_paths):
+    job_instances = []
+    for job_path in job_paths:
+        job_instances.append(Job(job_path))
+    return job_instances
+
+
+def get_youngest_job(jobs):
+    jobs.sort(key=lambda x: (x.stage, x.step))
+    return jobs[0]

auto_namd/simulation.py

@@ -0,0 +1,356 @@
+import glob
+import subprocess as sp
+import vmd
+
+from auto_namd.functions import *
+
+class Simulation:
+    """
+    A class representing a simulation of a job
+    """
+
+    def __init__(self, job, ffs_path, steps, namdbin, params):
+        self.job = job
+        self.steps = int(steps)
+        self.namdbin = namdbin
+        self.params = params
+        # NAMD requires FF paths relative to the NAMD configuration file
+        # and not the CWD. So we make the paths to the ffs absolute
+        self.job.ffs_path = abs_path(san_path(ffs_path))
+        self.job.ffs = self.get_ffs()
+        self.job.next_stage, self.job.next_step = self.get_next_stage()
+        self.job.conf, self.job.out = self.set_conf_out()
+        print(self.info())
+        self.namd_conf()
+        self.namd()
+
+
+    def get_next_stage(self):
+        if self.job.stage == '4-sim':
+            next_stage = '4-sim'
+            next_step = self.job.step + self.steps
+        elif self.job.stage == '3-heat':
+            next_stage = '4-sim'
+            next_step = self.steps
+        elif self.job.stage == '2-min':
+            next_stage = '3-heat'
+            next_step = 0
+        elif self.job.stage == '1-min':
+            next_stage = '2-min'
+            next_step = 0
+        elif self.job.stage == '':
+            next_stage = '1-min'
+            next_step = 0
+        return next_stage, int(next_step)
+
+
+    def get_ffs(self):
+        ffs = glob.glob(os.path.join(self.job.ffs_path, '*'))
+        return ffs
+
+
+    def set_conf_out(self):
+        """Set the NAMD configration and NAMD output filenames"""
+        if self.job.next_stage == '4-sim':
+            conf = f'{self.job.prefix}_{self.job.next_stage}' \
+                        f'_{str(self.next_step)}.conf'
+            out = f'{self.job.prefix}_{self.job.next_stage}' \
+                       f'_{str(self.job.next_step)}.out'
+        else:
+            conf = f'{self.job.prefix}_{self.job.next_stage}.conf'
+            out = f'{self.job.prefix}_{self.job.next_stage}.out'
+        return conf, out
+
+
+    def namd_conf(self):
+        if self.job.next_stage == '1-min':
+            self.min1()
+        if self.job.next_stage == '2-min':
+            self.min2()
+        if self.job.next_stage == '3-heat':
+            self.heat()
+        if self.job.next_stage == '4-sim':
+            self.sim()
+
+
+    def min1(self):
+        steps = 15000
+        with open(self.job.conf, 'w') as conf:
+            conf.write('# Input\n')
+            conf.write(f'structure {self.job.psf}\n')
+            conf.write(f'coordinates {self.job.pdb}\n')
+            conf.write('paraTypeCharmm on\n')
+            for ff in job.ffs:
+              conf.write(f'parameters {ff}\n')
+            conf.write('\n')
+            conf.write('# Temperature\n')
+            conf.write('temperature 0\n')
+            conf.write('\n')
+            conf.write('# Force-Field Parameters\n')
+            conf.write('exclude scaled1-4\n')
+            conf.write('1-4scaling 1.0\n')
+            conf.write('cutoff 12.\n')
+            conf.write('switching on\n')
+            conf.write('switchdist 10.\n')
+            conf.write('pairlistdist 14\n')
+            conf.write('\n')
+            conf.write('# Integrator Parameters\n')
+            conf.write('timestep 1.0  ;# 1fs/step\n')
+            conf.write('nonbondedFreq 1\n')
+            conf.write('fullElectFrequency 2\n')
+            conf.write('stepspercycle 10\n')
+            conf.write('\n')
+            conf.write('# Output\n')
+            conf.write(f'outputName {self.job.name}_{self.job.next_stage}_{steps}\n')
+            conf.write('outputEnergies 100\n')
+            conf.write('outputPressure 100\n')
+            conf.write('\n')
+            conf.write('# Run\n')
+            conf.write(f'minimize {steps}')
+
+
+    def min2(self):
+        solv_ion(self.job)
+        cbvx, cbvy, cbvz, corx, cory, corz = self.calc_pcell(self.job)
+        steps = 15000
+        with open(self.job.conf, 'w') as conf:
+            conf.write('# Input\n')
+            conf.write(f'structure {self.job.psf}\n')
+            conf.write(f'coordinates {self.job.pdb}\n')
+            conf.write('paraTypeCharmm on\n')
+            for ff in self.job.ffs:
+              conf.write(f'parameters {ff}\n')
+            conf.write('\n')
+            conf.write('# Temperature\n')
+            conf.write('temperature 0\n')
+            conf.write('\n')
+            conf.write('# Periodic Boundary Conditions\n')
+            conf.write('wrapWater on\n')
+            conf.write('wrapAll on\n')
+            conf.write(f'cellOrigin\t{corx}\t{cory}\t{corz}\n')
+            conf.write(f'cellBasisVector1\t{cbvx}\t0.0\t0.0\n')
+            conf.write(f'cellBasisVector2\t0.0\t{cbvy}\t0.0\n')
+            conf.write(f'cellBasisVector3\t0.0\t0.0\t{cbvz}\n')
+            conf.write('\n')
+            conf.write('# Force-Field Parameters\n')
+            conf.write('exclude scaled1-4\n')
+            conf.write('1-4scaling 1.0\n')
+            conf.write('cutoff 12.\n')
+            conf.write('switching on\n')
+            conf.write('switchdist 10.\n')
+            conf.write('pairlistdist 14\n')
+            conf.write('\n')
+            conf.write('# Integrator Parameters\n')
+            conf.write('timestep 1.0  ;# 1fs/step\n')
+            conf.write('nonbondedFreq 1\n')
+            conf.write('fullElectFrequency 2\n')
+            conf.write('stepspercycle 10\n')
+            conf.write('\n')
+            conf.write('# Output\n')
+            conf.write(f'outputName {self.job.name}_{self.job.next_stage}_{steps}\n')
+            conf.write('outputEnergies 100\n')
+            conf.write('outputPressure 100\n')
+            conf.write('\n')
+            conf.write('# Run\n')
+            conf.write(f'minimize {steps}')
+
+
+    def heat(self):
+        temp_reinit_steps = 100
+        steps = 10000
+        final_steps = 30 * temp_reinit_steps + steps
+        cbvx, cbvy, cbvz, corx, cory, corz = self.calc_pcell()
+        with open(self.job.conf, 'w') as conf:
+            conf.write('# Input\n')
+            conf.write(f'structure {self.job.psf}\n')
+            conf.write(f'coordinates {self.job.pdb}\n')
+            conf.write(f'bincoordinates {self.job.coor}\n')
+            conf.write('paraTypeCharmm on\n')
+            for ff in self.job.ffs:
+              conf.write(f'parameters {ff}\n')
+            conf.write('\n')
+            conf.write('# Temperature\n')
+            conf.write('temperature 0\n')
+            conf.write('\n')
+            conf.write('# Periodic Boundary Conditions\n')
+            conf.write('wrapWater on\n')
+            conf.write('wrapAll on\n')
+            conf.write(f'cellOrigin\t{corx}\t{cory}\t{corz}\n')
+            conf.write(f'cellBasisVector1\t{cbvx}\t0.0\t0.0\n')
+            conf.write(f'cellBasisVector2\t0.0\t{cbvy}\t0.0\n')
+            conf.write(f'cellBasisVector3\t0.0\t0.0\t{cbvz}\n')
+            conf.write('# Force-Field Parameters\n')
+            conf.write('exclude scaled1-4\n')
+            conf.write('1-4scaling 1.0\n')
+            conf.write('cutoff 12.\n')
+            conf.write('switching on\n')
+            conf.write('switchdist 10.\n')
+            conf.write('pairlistdist 14\n')
+            conf.write('\n')
+            conf.write('# Full Electrostatics\n')
+            conf.write('PME on\n')
+            conf.write('PMEGridSpacing 1.0\n')
+            conf.write('\n')
+            conf.write('# Integrator Parameters\n')
+            conf.write('timestep 1.0 ;# 1fs/step\n')
+            conf.write('nonbondedFreq 1\n')
+            conf.write('fullElectFrequency 2\n')
+            conf.write('stepspercycle 10\n')
+            conf.write('\n')
+            conf.write('# Output\n')
+            conf.write(f'outputName {self.job.name}_{self.job.next_stage}_{self.job.next_step}\n')
+            conf.write('outputEnergies 100\n')
+            conf.write('outputPressure 100\n')
+            conf.write('dcdfreq 1000\n')
+            conf.write('\n')
+            conf.write('# Constant Temperature Control\n')
+            conf.write('langevin on ;# do langevin dynamics\n')
+            conf.write('langevinDamping 0.5 ;# damping coefficient (gamma) of 0.5/ps\n')
+            conf.write('langevinTemp 310\n')
+            conf.write('langevinHydrogen yes ;# couple langevin bath to hydrogens\n')
+            conf.write('\n')
+            conf.write('# Constant Pressure Control\n')
+            conf.write('useGroupPressure no ;# needed for 2fs steps\n')
+            conf.write('useFlexibleCell yes ;# no for water box, yes for membrane\n')
+            conf.write('useConstantRatio yes ;# no for water box, yes for membrane\n')
+            conf.write('langevinPiston on\n')
+            conf.write('langevinPistonTarget 1.01325 ;#  in bar -> 1 atm\n')
+            conf.write('langevinPistonPeriod 100.\n')
+            conf.write('langevinPistonDecay 50.\n')
+            conf.write('langevinPistonTemp 310\n')
+            conf.write('\n')
+            conf.write('# Run equilibration\n')
+            conf.write(f'set freq {temp_reinit_steps}\n')
+            conf.write('for {set i 10} {$i <= 310} {incr i 10} {\n')
+            conf.write('reinitvels $i\n')
+            conf.write('langevinTemp $i\n')
+            conf.write('run $freq\n')
+            conf.write('}\n')
+            conf.write('# Run stabilization\n')
+            conf.write(f'run {steps}')
+
+
+    def sim(self):
+        cbvx, cbvy, cbvz, corx, cory, corz = self.calc_pcell()
+        with open(self.job.conf, 'w') as conf:
+            conf.write('# Input\n')
+            conf.write(f'structure {self.job.psf}\n')
+            conf.write(f'coordinates {self.job.pdb}\n')
+            conf.write(f'bincoordinates {self.job.coor}\n')
+            conf.write('paraTypeCharmm on\n')
+            for ff in self.job.ffs:
+              conf.write(f'parameters {ff}\n')
+            conf.write('\n')
+            conf.write('# Temperature\n')
+            conf.write('temperature 0\n')
+            conf.write('\n')
+            conf.write('# Periodic Boundary Conditions\n')
+            conf.write('wrapWater on\n')
+            conf.write('wrapAll on\n')
+            conf.write(f'cellOrigin\t{corx}\t{cory}\t{corz}\n')
+            conf.write(f'cellBasisVector1\t{cbvx}\t0.0\t0.0\n')
+            conf.write(f'cellBasisVector2\t0.0\t{cbvy}\t0.0\n')
+            conf.write(f'cellBasisVector3\t0.0\t0.0\t{cbvz}\n')
+            conf.write('# Force-Field Parameters\n')
+            conf.write('exclude scaled1-4\n')
+            conf.write('1-4scaling 1.0\n')
+            conf.write('cutoff 12.\n')
+            conf.write('switching on\n')
+            conf.write('switchdist 10.\n')
+            conf.write('pairlistdist 14\n')
+            conf.write('\n')
+            conf.write('# Full Electrostatics\n')
+            conf.write('PME on\n')
+            conf.write('PMEGridSpacing 1.0\n')
+            conf.write('\n')
+            conf.write('# Integrator Parameters\n')
+            conf.write('timestep 2.0 ;# 2fs/step\n')
+            conf.write('rigidBonds all ;# needed for 2fs steps\n')
+            conf.write('nonbondedFreq 1\n')
+            conf.write('fullElectFrequency 2\n')
+            conf.write('stepspercycle 10\n')
+            conf.write('\n')
+            conf.write('# Output\n')
+            conf.write(f'outputName {self.job.name}_{self.job.next_stage}_{self.job.next_step}\n')
+            conf.write('outputEnergies 10000\n')
+            conf.write('outputPressure 10000\n')
+            conf.write('dcdfreq 10000\n')
+            conf.write('\n')
+            conf.write('# Constant Temperature Control\n')
+            conf.write('langevin on ;# do langevin dynamics\n')
+            conf.write('langevinDamping 0.5 ;# damping coefficient (gamma) of 0.5/ps\n')
+            conf.write('langevinTemp 310\n')
+            conf.write('langevinHydrogen no ;# couple langevin bath to hydrogens\n')
+            conf.write('\n')
+            conf.write('# Constant Pressure Control\n')
+            conf.write('useGroupPressure yes ;# needed for 2fs steps\n')
+            conf.write('useFlexibleCell yes ;# no for water box, yes for membrane\n')
+            conf.write('useConstantRatio yes ;# no for water box, yes for membrane\n')
+            conf.write('langevinPiston on\n')
+            conf.write('langevinPistonTarget 1.01325 ;#  in bar -> 1 atm\n')
+            conf.write('langevinPistonPeriod 100.\n')
+            conf.write('langevinPistonDecay 50.\n')
+            conf.write('langevinPistonTemp 310\n')
+            conf.write('\n')
+            conf.write('# Run\n')
+            conf.write(f'run {self.job.steps}')
+
+
+    def solv_ion(self):
+        pdb_f = f'{self.job.prefix}_{self.job.stage}.pdb'
+        psf_f = f'{self.job.prefix}.psf'
+        solv_f = f'{self.job.prefix}_{self.job.stage}_solv'
+        solv_ion_f = f'{self.job.prefix}_{self.job.stage}_solv_ion'
+        molid = vmd.molecule.load('psf', psf_f, 'namdbin', self.job.coor)
+        vmd.molecule.write(molid, 'pdb', pdb_f)
+        vmd.evaltcl('package require solvate')
+        vmd.evaltcl(f'solvate {self.job.psf} {pdb_f} -o {solv_f} '
+                f'-s WT -x 13 -y 13 -z 13 +x 13 +y 13 +z 13 -b 2.4')
+        vmd.evaltcl('package require autoionize')
+        vmd.evaltcl(f'autoionize -psf {solv_f}.psf -pdb {solv_f}.pdb -o {solv_ion_f} '
+                f'-sc 0.15')
+        self.del_all_mols()
+
+
+    def calc_pcell(self):
+        if self.job.next_stage == '2-min' or self.job.next_stage == '3-min':
+            molid = vmd.molecule.load('psf', self.job.psf, 'pdb', self.job.pdb)
+        else:
+            molid = vmd.molecule.load('psf', self.job.psf, 'namdbin', self.job.coor)
+        all = vmd.atomsel("all", molid=molid)
+        minmax = all.minmax()
+        center = all.center()
+        cbvx = minmax[1][0] - minmax[0][0]
+        cbvy = minmax[1][1] - minmax[0][1]
+        cbvz = minmax[1][2] - minmax[0][2]
+        corx = center[0]
+        cory = center[1]
+        corz = center[2]
+        self.del_all_mols()
+        return cbvx, cbvy, cbvz, corx, cory, corz
+
+
+    def del_all_mols(self):
+        for mol in vmd.molecule.listall():
+            vmd.molecule.delete(mol)
+
+
+    def namd(self):
+        cmd = f'{self.namdbin} {self.params} {self.job.conf} > {self.job.out}'
+        print(f'Running: {cmd}')
+        p1 = sp.run(cmd, shell=True)
+
+
+    def info(self):
+        print(f'Job Path: {self.job.path}\n'
+              f'Name: {self.job.name}\n'
+              f'Working PDB: {self.job.pdb}\n'
+              f'Working PSF: {self.job.psf}\n'
+              f'Working COOR: {self.job.coor}\n'
+              f'Previous Step: {self.job.stage}\n'
+              f'Previous Step Number: {str(self.job.step)}\n'
+              f'Next Stage: {self.job.next_stage}\n'
+              f'Next Step Number: {str(self.job.next_step)}\n'
+              f'FF Path: {self.job.ffs_path}\n'
+              f'FFs: {self.job.ffs}\n'
+              )