Opened 4 years ago

Closed 4 years ago

Last modified 4 years ago

#3464 closed defect (fixed)

partial surface mesh

Reported by: rory.gordon.19@… Owned by: pett
Priority: normal Milestone:
Component: Surface Version:
Keywords: Cc: Tom Goddard, Elaine Meng
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        Darwin-19.5.0-x86_64-i386-64bit
ChimeraX Version: 1.0 (2020-06-04 23:15:07 UTC)
Description
Surface->Mesh not working through GUI

Log:
UCSF ChimeraX version: 1.0 (2020-06-04)  
© 2016-2020 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open /Users/rorygordon/Desktop/P450Cam-Comparison.pdb

P450Cam-Comparison.pdb title:  
Crystal structure of the electron transfer complex of cytochrome P450CAM with
putidaredoxin [more info...]  
  
Chain information for P450Cam-Comparison.pdb  
---  
Chain | Description  
1.1/A | camphor 5-monooxygenase  
1.1/B | PDX  
1.2/E | No description available  
1.2/G | No description available  
  

> select #1.1/A

3266 atoms, 3317 bonds, 7 pseudobonds, 3 models selected  

> delete atoms (#!1.1 & sel)

> delete bonds (#!1.1 & sel)

> select #1.1/B

812 atoms, 813 bonds, 4 pseudobonds, 2 models selected  

> delete atoms (#!1.1 & sel)

> delete bonds (#!1.1 & sel)

> select /G

1682 atoms, 1577 bonds, 4 pseudobonds, 2 models selected  

> color (#!1.2 & sel) cyan

> color sel byhetero

> color sel byhetero

> select /E

6947 atoms, 6610 bonds, 11 pseudobonds, 2 models selected  

> color (#!1.2 & sel) light gray

> color sel byhetero

> select clear

> set bgColor white

> preset "initial styles" "original look"

Preset implemented in Python; no expansion to individual ChimeraX commands
available.  

> lighting full

> lighting soft

> lighting shadows true intensity 0.5

> graphics silhouettes true

> lighting full

> lighting simple

> lighting shadows true

> graphics silhouettes false

> lighting full

> lighting full

> preset "initial styles" "original look"

Preset implemented in Python; no expansion to individual ChimeraX commands
available.  

> select /G

1682 atoms, 1577 bonds, 4 pseudobonds, 2 models selected  

> color (#!1.2 & sel) light sea green

> color (#!1.2 & sel) cyan

> color sel byhetero

> select /E

6947 atoms, 6610 bonds, 11 pseudobonds, 2 models selected  

> color (#!1.2 & sel) dark gray

> color (#!1.2 & sel) light gray

> color sel byhetero

> select ::name="HEM"

73 atoms, 76 bonds, 4 pseudobonds, 2 models selected  

> color (#!1.2 & sel) byelement

> color (#!1.2 & sel) #f9ffeaff

> color (#!1.2 & sel) #f8ffeaff

> color (#!1.2 & sel) #fbffe9ff

> color (#!1.2 & sel) #fff7deff

> color (#!1.2 & sel) #ffeed6ff

> color (#!1.2 & sel) #ffdcc3ff

> color (#!1.2 & sel) #fecdb0ff

> color (#!1.2 & sel) #fec7a4ff

> color (#!1.2 & sel) #fec29cff

> color (#!1.2 & sel) #fec099ff

> color (#!1.2 & sel) #febf97ff

> color (#!1.2 & sel) #febd96ff

> color (#!1.2 & sel) #feb78dff

> color (#!1.2 & sel) #feb386ff

> color (#!1.2 & sel) #feb185ff

> color (#!1.2 & sel) #feb183ff

> color (#!1.2 & sel) #feab78ff

> color (#!1.2 & sel) #fea96fff

> color (#!1.2 & sel) #fea76aff

> color (#!1.2 & sel) #fea669ff

> color (#!1.2 & sel) #fea466ff

> color (#!1.2 & sel) #fe9f60ff

> color (#!1.2 & sel) #fea162ff

> color (#!1.2 & sel) #fea261ff

> color (#!1.2 & sel) #fea459ff

> color (#!1.2 & sel) #fea654ff

> color (#!1.2 & sel) #fea755ff

> color (#!1.2 & sel) #feb45fff

> color (#!1.2 & sel) #fec974ff

> color (#!1.2 & sel) #feca76ff

> color (#!1.2 & sel) #fecc77ff

> color (#!1.2 & sel) #fecb75ff

> color (#!1.2 & sel) #fec46dff

> color (#!1.2 & sel) #febf6aff

> color (#!1.2 & sel) #feb764ff

> color (#!1.2 & sel) #feb563ff

> color (#!1.2 & sel) #feb05eff

> color (#!1.2 & sel) #feae5dff

> color (#!1.2 & sel) #fead5cff

> color (#!1.2 & sel) #fea657ff

> color (#!1.2 & sel) #fea354ff

> color (#!1.2 & sel) #fe9d50ff

> color (#!1.2 & sel) #fd9b4eff

> color (#!1.2 & sel) #fd9449ff

> color (#!1.2 & sel) #fd823cff

> color (#!1.2 & sel) #fd7f3aff

> color (#!1.2 & sel) #fd7b37ff

> color (#!1.2 & sel) #fd7c37ff

> color (#!1.2 & sel) #fd7a2eff

> color (#!1.2 & sel) #fd7c2bff

> color (#!1.2 & sel) #fd7d2bff

> color (#!1.2 & sel) #fd7e2aff

> color (#!1.2 & sel) #fd8128ff

> color (#!1.2 & sel) #fd8427ff

> color (#!1.2 & sel) #fd8528ff

> color (#!1.2 & sel) #fd8729ff

> color (#!1.2 & sel) #fd8828ff

> color (#!1.2 & sel) #fd8927ff

> color (#!1.2 & sel) #fd8b26ff

> color (#!1.2 & sel) #fd8d25ff

> color (#!1.2 & sel) #fd8e26ff

> color (#!1.2 & sel) #fd9128ff

> color (#!1.2 & sel) #fd952cff

> color (#!1.2 & sel) #fe9d32ff

> color (#!1.2 & sel) #fe9e33ff

> color (#!1.2 & sel) #fea134ff

> color (#!1.2 & sel) #fea035ff

> color (#!1.2 & sel) #fd973fff

> color (#!1.2 & sel) #fd9645ff

> color (#!1.2 & sel) #fd964aff

> color (#!1.2 & sel) #fd9750ff

> color (#!1.2 & sel) #fd9955ff

> color (#!1.2 & sel) #fd9856ff

> color (#!1.2 & sel) #fd9957ff

> color (#!1.2 & sel) #fd9959ff

> color (#!1.2 & sel) #fd9b5cff

> color (#!1.2 & sel) #fd9b5eff

> color (#!1.2 & sel) #fd9c61ff

> color (#!1.2 & sel) #fea069ff

> color (#!1.2 & sel) #fea66eff

> color (#!1.2 & sel) #feaa74ff

> color (#!1.2 & sel) #feae7cff

> color (#!1.2 & sel) #feb98aff

> color (#!1.2 & sel) #feb98cff

> color (#!1.2 & sel) #fec098ff

> color (#!1.2 & sel) #fecaa6ff

> color (#!1.2 & sel) #ffd3b0ff

> color (#!1.2 & sel) #ffd4b2ff

> color (#!1.2 & sel) #ffd6b3ff

> color (#!1.2 & sel) #ffdcb9ff

> color (#!1.2 & sel) #ffe1bfff

> color (#!1.2 & sel) #ffdfbdff

> color (#!1.2 & sel) #ffd9bdff

> color (#!1.2 & sel) #ffd8bcff

> color (#!1.2 & sel) #ffd6baff

> color (#!1.2 & sel) #fecab3ff

> color (#!1.2 & sel) #feb5a5ff

> color (#!1.2 & sel) #feb4a3ff

> color (#!1.2 & sel) #fea69bff

> color (#!1.2 & sel) #fea89bff

> color (#!1.2 & sel) #feac9aff

> color (#!1.2 & sel) #feb099ff

> color (#!1.2 & sel) #feb298ff

> color (#!1.2 & sel) #feb197ff

> color (#!1.2 & sel) #feb496ff

> color (#!1.2 & sel) #febb92ff

> color (#!1.2 & sel) #febc8fff

> color (#!1.2 & sel) #feb78cff

> color (#!1.2 & sel) #feb68aff

> color (#!1.2 & sel) #feaf87ff

> color (#!1.2 & sel) #feae86ff

> color (#!1.2 & sel) #feac85ff

> color (#!1.2 & sel) #feab83ff

> color (#!1.2 & sel) #fea780ff

> color (#!1.2 & sel) #fd9d7aff

> color (#!1.2 & sel) #fd9b79ff

> color (#!1.2 & sel) #fd9976ff

> color (#!1.2 & sel) #feac81ff

> color (#!1.2 & sel) #feae82ff

> color (#!1.2 & sel) #feae84ff

> color (#!1.2 & sel) #feaf87ff

> color (#!1.2 & sel) #feae8aff

> color (#!1.2 & sel) #fead8eff

> color (#!1.2 & sel) #feac8fff

> color (#!1.2 & sel) #feaa93ff

> color (#!1.2 & sel) #fea894ff

> color (#!1.2 & sel) #fea696ff

> color (#!1.2 & sel) #fea496ff

> color (#!1.2 & sel) #fea397ff

> color (#!1.2 & sel) #fea398ff

> color (#!1.2 & sel) #fea298ff

> color (#!1.2 & sel) #fea199ff

> color (#!1.2 & sel) #fd9a99ff

> color sel byhetero

> select clear

> select ::name="HOH"

538 atoms, 1 model selected  

> delete atoms sel

> delete bonds sel

> save /Users/rorygordon/Desktop/image1.png supersample 3

> select ::name="CAM"

27 atoms, 28 bonds, 1 model selected  

> color sel magenta

> color sel byhetero

> select ::name="CAH"

28 atoms, 29 bonds, 1 model selected  

> color sel magenta

> color sel byhetero

Drag select of 334 atoms, 12 pseudobonds, 509 residues, 302 bonds  

> select H

4004 atoms, 1 model selected  

> hide sel target a

> select clear

> save /Users/rorygordon/Desktop/image2.png supersample 3

> save /Users/rorygordon/Desktop/image3.png supersample 3

> save /Users/rorygordon/Desktop/image4.png supersample 3

> save /Users/rorygordon/Desktop/P450cam_Putida_Whole.cxs

> open /Users/rorygordon/Desktop/P450cam_putidaredoxin_Poulos.pdb

P450cam_putidaredoxin_Poulos.pdb title:  
Crystal structure of cytochrome P450CAM-putidaredoxin complex [more info...]  
  
Chain information for P450cam_putidaredoxin_Poulos.pdb #2  
---  
Chain | Description  
A | camphor 5-monooxygenase  
B | camphor 5-monooxygenase  
C D | PDX  
  
Non-standard residues in P450cam_putidaredoxin_Poulos.pdb #2  
---  
1N0 — 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione (bis(maleimido)hexane, bound
form)  
CA — calcium ion  
FES — FE2/S2 (inorganic) cluster  
HEM — protoporphyrin IX containing Fe (HEME)  
  

> open /Users/rorygordon/Desktop/P450cam_putidaredoxin_Poulos.pdb

P450cam_putidaredoxin_Poulos.pdb title:  
Crystal structure of cytochrome P450CAM-putidaredoxin complex [more info...]  
  
Chain information for P450cam_putidaredoxin_Poulos.pdb #3  
---  
Chain | Description  
A | camphor 5-monooxygenase  
B | camphor 5-monooxygenase  
C D | PDX  
  
Non-standard residues in P450cam_putidaredoxin_Poulos.pdb #3  
---  
1N0 — 1,1'-hexane-1,6-diyldipyrrolidine-2,5-dione (bis(maleimido)hexane, bound
form)  
CA — calcium ion  
FES — FE2/S2 (inorganic) cluster  
HEM — protoporphyrin IX containing Fe (HEME)  
  

> hide #!1 models

> hide #!1.2 models

> show #!1.2 models

> hide #!1 models

> show #!1 models

> open "/Users/rorygordon/Desktop/MRes Project/Reference Enzymes/P450cam -
> Putidaredoxin Complex/Putidaredoxin-P450cam-Reduced-Cleaned.pdb"

Summary of feedback from opening /Users/rorygordon/Desktop/MRes
Project/Reference Enzymes/P450cam - Putidaredoxin
Complex/Putidaredoxin-P450cam-Reduced-Cleaned.pdb  
---  
warnings | Cannot find LINK/SSBOND residue CYS (344 )  
Cannot find LINK/SSBOND residue CYS (19 )  
Cannot find LINK/SSBOND residue GLU (198 )  
Cannot find LINK/SSBOND residue CYS (39 )  
Cannot find LINK/SSBOND residue CYS (39 )  
31 messages similar to the above omitted  
  
Putidaredoxin-P450cam-Reduced-Cleaned.pdb title:  
Crystal structure of reduced cytochrome P450CAM-putidaredoxin complex bound to
camphor and 5-exo-hydroxycamphor [more info...]  
  
Chain information for Putidaredoxin-P450cam-Reduced-Cleaned.pdb #4  
---  
Chain | Description  
A | camphor 5-monooxygenase  
C | PDX  
  
Non-standard residues in Putidaredoxin-P450cam-Reduced-Cleaned.pdb #4  
---  
CA — calcium ion  
CAH — 5-exo-hydroxycamphor  
CAM — camphor  
FES — FE2/S2 (inorganic) cluster  
HEM — protoporphyrin IX containing Fe (HEME)  
  

> hide #!3 models

> hide #!2 models

> show #!2 models

> hide #!1.2 models

> hide #!1 models

> hide #!2 models

Drag select of 326 atoms, 13 pseudobonds, 511 residues, 280 bonds  

> select H

7971 atoms, 2 models selected  

> hide (#!4 & sel) target a

> select #4/C

1678 atoms, 1578 bonds, 4 pseudobonds, 2 models selected  

> color (#!4 & sel) cyan

> hide #!4 models

> select #1

8091 atoms, 8188 bonds, 12 pseudobonds, 3 models selected  

> ~select #1.2

1 model selected  

> select #2

8154 atoms, 8102 bonds, 32 pseudobonds, 3 models selected  

> select #3

8154 atoms, 8102 bonds, 32 pseudobonds, 3 models selected  

> select #1.2

8091 atoms, 8188 bonds, 12 pseudobonds, 2 models selected  

> select #1

8091 atoms, 8188 bonds, 12 pseudobonds, 3 models selected  
No visible models!  

> show #!1 models

> show #!1.2 models

> delete atoms (#!1.2 & sel)

> delete bonds (#!1.2 & sel)

> show #!2 models

> select #2

8154 atoms, 8102 bonds, 32 pseudobonds, 3 models selected  

> delete atoms (#!2 & sel)

> delete bonds (#!2 & sel)

> select #1

1 model selected  

> show #!3 models

> hide #!3 models

> show #!3 models

> select #3

8154 atoms, 8102 bonds, 32 pseudobonds, 3 models selected  

> delete atoms (#!3 & sel)

> delete bonds (#!3 & sel)

> show #!4 models

> select /A

6843 atoms, 6550 bonds, 9 pseudobonds, 2 models selected  

> color (#!4 & sel) light gray

> color sel byhetero

Drag select of 303 atoms, 13 pseudobonds, 482 residues, 257 bonds  

> color sel byhetero

> select ::name="HEM"

73 atoms, 76 bonds, 4 pseudobonds, 2 models selected  

> color (#!4 & sel) byelement

> color (#!4 & sel) #fd988aff

> color (#!4 & sel) #fd9a8cff

> color (#!4 & sel) #fea394ff

> color (#!4 & sel) #fec2aaff

> color (#!4 & sel) #fec5abff

> color (#!4 & sel) #fec6acff

> color (#!4 & sel) #fec7acff

> color (#!4 & sel) #fecaa6ff

> color (#!4 & sel) #feca9fff

> color (#!4 & sel) #fec996ff

> color (#!4 & sel) #fec895ff

> color (#!4 & sel) #fec693ff

> color (#!4 & sel) #fec091ff

> color (#!4 & sel) #feb088ff

> color (#!4 & sel) #fea983ff

> color (#!4 & sel) #fea481ff

> color (#!4 & sel) #fea280ff

> color (#!4 & sel) #fd9a7aff

> color (#!4 & sel) #fd8d71ff

> color (#!4 & sel) #fd836cff

> color (#!4 & sel) #fd816aff

> color (#!4 & sel) #fd846bff

> color (#!4 & sel) #fd866cff

> color (#!4 & sel) #fd8c6eff

> color (#!4 & sel) #fd8a6dff

> color (#!4 & sel) #fd896cff

> color (#!4 & sel) #fd907fff

> color (#!4 & sel) #fd8f7fff

> color (#!4 & sel) #fd8d7fff

> color sel byhetero

Drag select of 303 atoms, 13 pseudobonds, 511 residues, 257 bonds  

> show (#!4 & sel) target ab

> select H

3967 atoms, 1 model selected  

> hide sel target a

> select ::name="HOH"

487 atoms, 1 model selected  
Drag select of 2545 atoms, 13 pseudobonds, 511 residues, 2151 bonds  

> hbonds sel

1629 hydrogen bonds found  

> select clear

Drag select of 216 atoms, 59 residues, 178 bonds, 30 pseudobonds  

> hide (#!4 & sel) target ab

> cartoon hide (#!4 & sel)

Drag select of 278 atoms, 16 residues, 56 bonds, 36 pseudobonds  

> hide (#!4 & sel) target ab

> cartoon hide (#!4 & sel)

> select /C:106@CB

1 atom, 1 model selected  

> surface style sel mesh

> surface sel

> ui tool show "Show Sequence Viewer"

> sequence chain /C

Alignment identifier is 4.C  

> surface style (#!4 & sel) mesh

> surface hidePatches (#!4 & sel)

> surface style (#!4 & sel) mesh




OpenGL version: 4.1 INTEL-14.6.18
OpenGL renderer: Intel HD Graphics 5000 OpenGL Engine
OpenGL vendor: Intel Inc.Hardware:

    Hardware Overview:

      Model Name: MacBook Air
      Model Identifier: MacBookAir6,2
      Processor Name: Dual-Core Intel Core i5
      Processor Speed: 1.4 GHz
      Number of Processors: 1
      Total Number of Cores: 2
      L2 Cache (per Core): 256 KB
      L3 Cache: 3 MB
      Hyper-Threading Technology: Enabled
      Memory: 4 GB
      Boot ROM Version: 121.0.0.0.0
      SMC Version (system): 2.13f15

Software:

    System Software Overview:

      System Version: macOS 10.15.5 (19F101)
      Kernel Version: Darwin 19.5.0
      Time since boot: 1 day 4:35

Graphics/Displays:

    Intel HD Graphics 5000:

      Chipset Model: Intel HD Graphics 5000
      Type: GPU
      Bus: Built-In
      VRAM (Dynamic, Max): 1536 MB
      Vendor: Intel
      Device ID: 0x0a26
      Revision ID: 0x0009
      Metal: Supported, feature set macOS GPUFamily1 v4
      Displays:
        Color LCD:
          Display Type: LCD
          Resolution: 1440 x 900 (Widescreen eXtended Graphics Array Plus)
          UI Looks like: 1440 x 900
          Framebuffer Depth: 24-Bit Color (ARGB8888)
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: No
          Connection Type: Internal

PyQt version: 5.12.3
Compiled Qt version: 5.12.4
Runtime Qt version: 5.12.8

Change History (7)

comment:1 by pett, 4 years ago

Cc: Tom Goddard Elaine Meng added
Owner: set to pett
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionpartial surface mesh

Hi Rory,

I don't believe you can change just part of a surface into mesh, it's all or nothing. You can make that part of the surface partially transparent instead with Actions→Surface→Transparency.

--Eric

Eric Pettersen
UCSF Computer Graphics Lab


Tom, should the command "surface style (#!4 & sel) mesh" actually do nothing (with part of the surface selected)? That seems surprising. Seems like it should change the whole surface into mesh. Is that a bug or am I misunderstanding something?

--Eric

in reply to:  2 ; comment:2 by goddard@…, 4 years ago

surface style (#!4 & sel) mesh

does not change the surface of atomic structure #4 because the surface is model #4.1, and #!4 means model #4 and not its child models so it excludes surface #4.1.




comment:3 by pett, 4 years ago

Okay, I will fix that.

in reply to:  4 ; comment:4 by goddard@…, 4 years ago

You are correct, that a single surface cannot only be all solid or all mesh, not partially mesh.  Would be cool to mix mesh and solid.  If you go to the trouble of making two copies of the surface you could show part of one copy as solid and part of the other as mesh -- but that is a lot of trouble unless it is for a one-time publication image.

comment:5 by pett, 4 years ago

Resolution: fixed
Status: acceptedclosed

Generated style command now includes the surface model.

comment:6 by pett, 4 years ago

Component: UnassignedSurface

in reply to:  7 ; comment:7 by rory.gordon.19@…, 4 years ago

Hi Eric,

Thanks for your email.

I had actually seen a graphic in a publication which gave me that idea.

Thanks anyway for the pointers.

Cheers,

Rory
________________________________
From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Sent: 01 July 2020 18:23
Cc: goddard@cgl.ucsf.edu <goddard@cgl.ucsf.edu>; meng@cgl.ucsf.edu <meng@cgl.ucsf.edu>; pett@cgl.ucsf.edu <pett@cgl.ucsf.edu>; Gordon, Rory <rory.gordon.19@ucl.ac.uk>
Subject: Re: [ChimeraX] #3464: partial surface mesh (was: ChimeraX bug report submission)

#3464: partial surface mesh
---------------------------------------+----------------------------
          Reporter:  rory.gordon.19@…  |      Owner:  Eric Pettersen
              Type:  defect            |     Status:  accepted
          Priority:  normal            |  Milestone:
         Component:  Unassigned        |    Version:
        Resolution:                    |   Keywords:
        Blocked By:                    |   Blocking:
Notify when closed:                    |   Platform:  all
           Project:  ChimeraX          |
---------------------------------------+----------------------------
Changes (by Eric Pettersen):

 * status:  new => accepted
 * cc: Tom Goddard, Elaine Meng (added)
 * project:   => ChimeraX
 * platform:   => all
 * owner:  (none) => Eric Pettersen


Comment:

 Hi Rory,
         I don't believe you can change just part of a surface into mesh,
 it's all or nothing.  You can make that part of the surface partially
 transparent instead with Actions→Surface→Transparency.

 --Eric

         Eric Pettersen
         UCSF Computer Graphics Lab

 -----
 Tom, should the command "surface style (#!4 & sel) mesh" actually do
 nothing (with part of the surface selected)?  That seems surprising.
 Seems like it should change the whole surface into mesh.  Is that a bug or
 am I misunderstanding something?

 --Eric

--
Ticket URL: <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fplato.cgl.ucsf.edu%2Ftrac%2FChimeraX%2Fticket%2F3464%23comment%3A1&amp;data=02%7C01%7C%7Cb50922f7c1a5440c438908d81de37918%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637292210119419879&amp;sdata=GSVMvSlVzE7eo%2FbcWesHMjUigJgWIvMFzU1efXANpRI%3D&amp;reserved=0>
ChimeraX <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.rbvi.ucsf.edu%2Fchimerax%2F&amp;data=02%7C01%7C%7Cb50922f7c1a5440c438908d81de37918%7C1faf88fea9984c5b93c9210a11d9a5c2%7C0%7C0%7C637292210119429876&amp;sdata=WAAsovWYcC03Q8hQTVRlAK2lbNXj2ULqvEo00cNukV0%3D&amp;reserved=0>
ChimeraX Issue Tracker
Note: See TracTickets for help on using tickets.