Opened 5 years ago
Closed 5 years ago
#3252 closed defect (fixed)
DCD "append" not working
Reported by: | Owned by: | Tom Goddard | |
---|---|---|---|
Priority: | normal | Milestone: | |
Component: | MD/Ensemble Analysis | Version: | |
Keywords: | Cc: | pett | |
Blocked By: | Blocking: | ||
Notify when closed: | Platform: | all | |
Project: | ChimeraX |
Description
The following bug report has been submitted: Platform: Darwin-18.7.0-x86_64-i386-64bit ChimeraX Version: 0.93 (2020-04-03) Description I want to load a series of trajectories, stored as .dcd files, into a pdb file. When I use the replace false option whilst opening the trajectory, I get a python error. When I use the default or specify replace true, the command works but it overwrites the previous trajectory Log: Startup Messages --- warning | 'clip' is a prefix of an existing command 'clipper' UCSF ChimeraX version: 0.93 (2020-04-03) © 2016-2020 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" Must specify a structure model to read the coordinates into Missing or invalid "filename" argument: Expected a file name > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb" Summary of feedback from opening /Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic Biology (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb --- warning | Ignored bad PDB record found on line 1 REMARK original generated coordinate pdb file Chain information for LL_cMDFF_model4_autopsf.pdb #1 --- Chain | Description A | No description available B | No description available C | No description available D | No description available E | No description available > hide atoms > show cartoons > lighting simple > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 102 new frames Missing or invalid "models" argument: empty atom specifier > mseries #1 > mseries slider #1 > movie record > movie encode /Users/samuelhaysom/Desktop/movie.mp4 framerate 25.0 Movie saved to /Users/samuelhaysom/Desktop/movie.mp4 > mseries slider #1 step 1 > mseries slider #1 step 1 Expected a keyword > coordset slider #1 > close session > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb" Summary of feedback from opening /Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic Biology (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb --- warning | Ignored bad PDB record found on line 1 REMARK original generated coordinate pdb file Chain information for LL_cMDFF_model4_autopsf.pdb #1 --- Chain | Description A | No description available B | No description available C | No description available D | No description available E | No description available > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 102 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth5_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth4_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth3_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth2_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth1_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth0_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > coordset slider #1 > close session > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb" Summary of feedback from opening /Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic Biology (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb --- warning | Ignored bad PDB record found on line 1 REMARK original generated coordinate pdb file Chain information for LL_cMDFF_model4_autopsf.pdb #1 --- Chain | Description A | No description available B | No description available C | No description available D | No description available E | No description available > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 replace false Traceback (most recent call last): File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/cmd_line/tool.py", line 258, in execute cmd.run(cmd_text) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/cli.py", line 2848, in run result = ci.function(session, **kw_args) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/open.py", line 68, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/models.py", line 729, in open session, filenames, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 507, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 460, in open_data models, status = open_func(*args, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) NameError: name 'model' is not defined NameError: name 'model' is not defined File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) See log for complete Python traceback. > coordset slider #1 > hide cartoons > hide atoms > show cartoons > close session > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb" Summary of feedback from opening /Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic Biology (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/model4/LL_cMDFF_model4_autopsf.pdb --- warning | Ignored bad PDB record found on line 1 REMARK original generated coordinate pdb file Chain information for LL_cMDFF_model4_autopsf.pdb #1 --- Chain | Description A | No description available B | No description available C | No description available D | No description available E | No description available > hide cartoons > hide atoms > show cartoons > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 replace false Traceback (most recent call last): File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/cmd_line/tool.py", line 258, in execute cmd.run(cmd_text) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/cli.py", line 2848, in run result = ci.function(session, **kw_args) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/open.py", line 68, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/models.py", line 729, in open session, filenames, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 507, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 460, in open_data models, status = open_func(*args, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) NameError: name 'model' is not defined NameError: name 'model' is not defined File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) See log for complete Python traceback. > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 102 new frames Missing "replace" keyword's argument > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 replace false Traceback (most recent call last): File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/cmd_line/tool.py", line 258, in execute cmd.run(cmd_text) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/cli.py", line 2848, in run result = ci.function(session, **kw_args) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/open.py", line 68, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/models.py", line 729, in open session, filenames, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 507, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 460, in open_data models, status = open_func(*args, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) NameError: name 'model' is not defined NameError: name 'model' is not defined File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) See log for complete Python traceback. > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth6_gscale1.dcd" > structureModel #1 replace false Traceback (most recent call last): File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/cmd_line/tool.py", line 258, in execute cmd.run(cmd_text) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/cli.py", line 2848, in run result = ci.function(session, **kw_args) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/open.py", line 68, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/models.py", line 729, in open session, filenames, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 507, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 460, in open_data models, status = open_func(*args, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) NameError: name 'model' is not defined NameError: name 'model' is not defined File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) See log for complete Python traceback. Missing "replace" keyword's argument Missing "replace" keyword's argument > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth5_gscale1.dcd" > structureModel #1 replace true Replaced existing frames of LL_cMDFF_model4_autopsf.pdb #1 with 100 new frames > open "/Users/samuelhaysom/OneDrive - University of Leeds/PhD Mechanistic > Biology > (2018-22)/Computing/MDFF/200428_cMDFF_LL_OO/Run4_model4/Replicate_3/map_smooth5_gscale1.dcd" > structureModel #1 replace false Traceback (most recent call last): File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/cmd_line/tool.py", line 258, in execute cmd.run(cmd_text) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/cli.py", line 2848, in run result = ci.function(session, **kw_args) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/commands/open.py", line 68, in open path_models = session.models.open(paths, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/models.py", line 729, in open session, filenames, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 507, in open_multiple_data models, status = open_data(session, fspec, format=format, name=name, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/io.py", line 460, in open_data models, status = open_func(*args, **kw) File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) NameError: name 'model' is not defined NameError: name 'model' is not defined File "/Applications/ChimeraX-0.93.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/md_crds/__init__.py", line 30, in open_file return [], "Added %d frames to %s" % (num_coords, model) See log for complete Python traceback. > mseries slider #1 Unknown command: trajectory OpenGL version: 4.1 ATI-2.11.21 OpenGL renderer: AMD Radeon Pro 555X OpenGL Engine OpenGL vendor: ATI Technologies Inc.
Change History (2)
comment:1 by , 5 years ago
Cc: | added |
---|---|
Component: | Unassigned → MD/Ensemble Analysis |
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → assigned |
Summary: | ChimeraX bug report submission → DCD "append" not working |
comment:2 by , 5 years ago
Resolution: | → fixed |
---|---|
Status: | assigned → closed |
Fixed.
Reading DCD coordinates with replace false was ignoring the replace false due to some optimization a few years ago to read the dcd coordinates faster.
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The direct error is fixed in the release candidate, but the coordinate sets still get replaced instead of appended, even with "replace false".
Reported by Samual Haysom.