Opened 6 years ago
Closed 6 years ago
#3033 closed defect (duplicate)
OpenMM: 'coords' is None
Reported by: | Owned by: | Tristan Croll | |
---|---|---|---|
Priority: | normal | Milestone: | |
Component: | Third Party | Version: | |
Keywords: | Cc: | ||
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: 0.9 (2019-06-06) Description (Describe the actions that caused this problem to occur here) Log: Startup Messages --- warning | 'clip' is a prefix of an existing command 'clipper' UCSF ChimeraX version: 0.9 (2019-06-06) © 2016-2019 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > open /Users/navid/Models/LPAR-Gi-Lysophosphatidic-Acid/LPAR-Gi-DM-CFM- SS.ccp4 Opened LPAR-Gi-DM-CFM-SS.ccp4, grid size 178,172,232, pixel 0.532,0.532,0.532, shown at level 4.53, step 1, values float32 > open /Users/navid/Downloads/LPAR-Aligned.pdb Summary of feedback from opening /Users/navid/Downloads/LPAR-Aligned.pdb --- warnings | Ignored bad PDB record found on line 85 ALLOWED : 5.33 % Ignored bad PDB record found on line 86 CIS-PROLINE : 0.0 Ignored bad PDB record found on line 87 CIS-GENERAL : 0.0 Ignored bad PDB record found on line 88 FAVORED : 94.67 % Ignored bad PDB record found on line 89 OUTLIERS : 0.00 % 16 messages similar to the above omitted Chain information for LPAR-Aligned.pdb #2 --- Chain | Description A | No description available B | No description available G | No description available R | No description available > set bgColor black > set bgColor white > lighting full > style selAtoms stick Changed 7191 atom styles > style selAtoms ball Changed 7191 atom styles > select #2 7191 atoms, 7332 bonds, 4 pseudobonds, 1 model selected > style selAtoms stick Changed 7191 atom styles > style selAtoms ball Changed 7191 atom styles > toolshed show ISOLDE > set selectionWidth 4 Chain information for LPAR-Aligned.pdb --- Chain | Description 2.3/A | No description available 2.3/B | No description available 2.3/G | No description available 2.3/R | No description available Done loading forcefield Bad residue number: match Adding hydrogens Summary of feedback from adding hydrogens to LPAR-Aligned.pdb #2.3 --- warnings | Not adding hydrogens to /R ARG 79 CB because it is missing heavy- atom bond partners Not adding hydrogens to /R ARG 162 CB because it is missing heavy-atom bond partners Not adding hydrogens to /A ILE 56 CB because it is missing heavy-atom bond partners Not adding hydrogens to /A HIS 57 CB because it is missing heavy-atom bond partners notes | No usable SEQRES records for LPAR-Aligned.pdb (#2.3) chain A; guessing termini instead No usable SEQRES records for LPAR-Aligned.pdb (#2.3) chain B; guessing termini instead No usable SEQRES records for LPAR-Aligned.pdb (#2.3) chain G; guessing termini instead No usable SEQRES records for LPAR-Aligned.pdb (#2.3) chain R; guessing termini instead Chain-initial residues that are actual N termini: /A SER 6, /B LEU 4, /G SER 8, /R PRO 22 Chain-initial residues that are not actual N termini: /A THR 182, /A GLU 239, /B VAL 133, /R ASN 249 Chain-final residues that are actual C termini: /A PHE 354, /B ASN 340 Chain-final residues that are not actual C termini: /A HIS 57, /A LEU 234, /B THR 128, /G LYS 64, /R ILE 325, /R GLY 245 759 hydrogen bonds Adding 'H' to /A THR 182 Adding 'H' to /A GLU 239 Adding 'H' to /B VAL 133 Adding 'H' to /R ASN 249 /A HIS 57 is not terminus, removing H atom from 'C' /A LEU 234 is not terminus, removing H atom from 'C' /B THR 128 is not terminus, removing H atom from 'C' /G LYS 64 is not terminus, removing H atom from 'C' /R ILE 325 is not terminus, removing H atom from 'C' 1 messages similar to the above omitted 7165 hydrogens added Bad residue number: 913 Excluding residue Map is too large for fast cubic interpolation on the GPU! Switching to slower, more memory-efficient implementation. > select up 14 atoms, 13 bonds, 2 models selected Unable to flip peptide bond after 50 rounds. Giving up. Unable to flip peptide bond after 50 rounds. Giving up. /programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/matplotlib/font_manager.py:232: UserWarning: Matplotlib is building the font cache using fc-list. This may take a moment. 'Matplotlib is building the font cache using fc-list. ' QWidget::repaint: Recursive repaint detected > select up 15 atoms, 14 bonds, 1 model selected > select down 1 atom, 1 model selected > select up 15 atoms, 14 bonds, 1 model selected > select up 232 atoms, 234 bonds, 2 models selected > select down 15 atoms, 14 bonds, 2 models selected > select down 1 atom, 2 models selected > select up 15 atoms, 14 bonds, 1 model selected > select up 232 atoms, 234 bonds, 2 models selected > select up 12 atoms, 11 bonds, 2 models selected > select up 244 atoms, 243 bonds, 2 models selected > select down 12 atoms, 11 bonds, 2 models selected Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. Traceback (most recent call last): File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/core/triggerset.py", line 130, in invoke return self._func(self._name, data) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 1611, in _push_coords_to_sim self.thread_handler.coords = self._pending_coords File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/isolde/openmm/openmm_interface.py", line 309, in coords f(self._c_pointer, n, pointer(coords)) File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] AttributeError: 'NoneType' object has no attribute 'dtype' Error processing trigger "coord update": 'NoneType' object has no attribute 'dtype': AttributeError: 'NoneType' object has no attribute 'dtype' File "/programs/i386-mac/chimerax/0.9/ChimeraX.app/Contents/Library/Frameworks/Python.framework/Versions/3.7/lib/python3.7/site- packages/chimerax/atomic/molc.py", line 320, in pointer cty = numpy_type_to_ctype[a.dtype.type] See log for complete Python traceback. OpenGL version: 4.1 ATI-2.11.20 OpenGL renderer: AMD Radeon Pro Vega 56 OpenGL Engine OpenGL vendor: ATI Technologies Inc.
Change History (2)
comment:1 by , 6 years ago
Component: | Unassigned → Third Party |
---|---|
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → assigned |
Summary: | ChimeraX bug report submission → OpenMM: 'coords' is None |
comment:2 by , 6 years ago
Resolution: | → duplicate |
---|---|
Status: | assigned → closed |
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Duplicate of #2990. Fixed in the latest build.