Opened 5 years ago

Closed 5 years ago

#3252 closed defect (fixed)

DCD "append" not working

Reported by: bssfh@… 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 pett, 5 years ago

Cc: pett added
Component: UnassignedMD/Ensemble Analysis
Owner: set to Tom Goddard
Platform: all
Project: ChimeraX
Status: newassigned
Summary: ChimeraX bug report submissionDCD "append" not working

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.

comment:2 by Tom Goddard, 5 years ago

Resolution: fixed
Status: assignedclosed

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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