diff --git a/pycgtool/__main__.py b/pycgtool/__main__.py index 412b83e8dad4dda32d0281bc9a21302cf0e4b517..d339bfe1c8be5e61ba222bb7f9d6970a85d4bf51 100755 --- a/pycgtool/__main__.py +++ b/pycgtool/__main__.py @@ -45,7 +45,7 @@ class PyCGTOOL: frame_number=0) if self.out_frame.n_frames > 1: - self.train_backmapper(self.in_frame, self.out_frame) + self.train_backmapper() self.bondset = None if self.config.bondset: @@ -93,7 +93,8 @@ class PyCGTOOL: self.config.out_dir) logger.info('Finished writing bond measurements to file') - def get_coords(self, frame: Frame, resname: str) -> np.ndarray: + @staticmethod + def get_coords(frame: Frame, resname: str) -> np.ndarray: return np.concatenate([ frame._trajectory.atom_slice( [atom.index for atom in residue.atoms]).xyz @@ -101,15 +102,16 @@ class PyCGTOOL: if residue.name == resname ]) - def train_backmapper(self, aa_frame: Frame, cg_frame: Frame): + def train_backmapper(self): # resname = 'POPC' # aa_coords = get_coords(aa_frame, resname) # cg_coords = get_coords(cg_frame, resname) + sel = 'resid 0' - cg_subset_traj = cg_frame._trajectory.atom_slice( - cg_frame._trajectory.topology.select('resid 0')) - aa_subset_traj = aa_frame._trajectory.atom_slice( - aa_frame._trajectory.topology.select('resid 0')) + aa_subset_traj = self.in_frame._trajectory.atom_slice( + self.in_frame._trajectory.topology.select(sel)) + cg_subset_traj = self.out_frame._trajectory.atom_slice( + self.out_frame._trajectory.topology.select(sel)) cg_subset_traj.save('cg_test.gro') aa_subset_traj.save('aa_test.gro') @@ -143,13 +145,12 @@ class BooleanAction(argparse.Action): def parse_arguments(arg_list): + # yapf: disable parser = argparse.ArgumentParser( formatter_class=argparse.ArgumentDefaultsHelpFormatter, - description= - "Generate coarse-grained molecular dynamics models from atomistic trajectories." + description="Generate coarse-grained molecular dynamics models from atomistic trajectories." ) - # yapf: disable # Input files input_files = parser.add_argument_group("input files") @@ -298,9 +299,8 @@ def main(): pycgtool = PyCGTOOL(args) elapsed_time = time.time() - start_time - logger.info( - f'Processed {pycgtool.out_frame.n_frames} frames in {elapsed_time:.2f}s' - ) + logger.info('Processed %d frames in %.2f s', + pycgtool.out_frame.n_frames, elapsed_time) logger.info('Finished processing - goodbye!') except Exception as exc: