diff --git a/bin/enrgmd b/bin/enrgmd index 6360704555092c60ec10f3e8526e5000cfc17b78..84d64893178a7b8921d64664fc53fae52796c47a 100755 --- a/bin/enrgmd +++ b/bin/enrgmd @@ -64,7 +64,6 @@ http://dx.doi.org/10.1093/nar/gkw155 model._clear_beads() model._generate_atomic_model(scale=args.backbone_scale) model.write_atomic_ENM( prefix ) - model.atomic_simulate( output_name = prefix ) try: shutil.copytree( get_resource_path("charmm36.nbfix"), "charmm36.nbfix" ) except FileExistsError: @@ -73,6 +72,7 @@ http://dx.doi.org/10.1093/nar/gkw155 os.makedirs('output') except FileExistsError: ... + model.atomic_simulate( output_name = prefix ) except: raise diff --git a/mrdna/readers/cadnano_segments.py b/mrdna/readers/cadnano_segments.py index 708c4cb1f245f3155ff904418f95e896870e8060..849de60a403ee57cd7f8d4cc92893e5f4c3a9ee5 100644 --- a/mrdna/readers/cadnano_segments.py +++ b/mrdna/readers/cadnano_segments.py @@ -9,6 +9,7 @@ from ..coords import readArbdCoords, readAvgArbdCoords from ..segmentmodel import SegmentModel, SingleStrandedSegment, DoubleStrandedSegment from ..model.dna_sequence import m13 as m13seq + ## TODO: separate SegmentModel from ArbdModel so multiple parts can be combined ## TODO: catch circular strands in "get_5prime" cadnano calls ## TODO: handle special motifs diff --git a/mrdna/simulate.py b/mrdna/simulate.py index c648fb1715f3a9ce9a83539cfd18baa86f3cf610..df93fc461bf72bb62524d786a98e2b1dba7f8bfb 100644 --- a/mrdna/simulate.py +++ b/mrdna/simulate.py @@ -1,6 +1,8 @@ import os import tempfile from .coords import readArbdCoords, readAvgArbdCoords +import shutil +from . import get_resource_path arbd="/home/cmaffeo2/development/cuda/arbd.dbg/src/arbd" # reduced the mem footprint cause vmd namd="/home/cmaffeo2/development/namd-bin/NAMD_Git-2017-07-06_Linux-x86_64-multicore-CUDA/namd2" @@ -97,7 +99,11 @@ def multiresolution_simulation( model, output_name, model.update_splines(coordinates) model._clear_beads() model._generate_atomic_model(scale=backbone_scale) - model.write_atomic_ENM( output_name ) + try: + shutil.copytree( get_resource_path("charmm36.nbfix"), "charmm36.nbfix" ) + except FileExistsError: + ... + model.write_atomic_ENM( output_prefix ) model.atomic_simulate( output_name = output_prefix ) ret = directory