"double and triple bonds" does not work. #104600

Closed
opened 2023-05-14 15:21:18 +02:00 by Shymanovich-Siarhei · 25 comments

System Information
Operating system: macOS-13.3.1-arm64-arm-64bit 64 Bits
Graphics card: Metal API Apple M1 Max 1.2

Blender Version
Broken: version: 3.5.1, branch: blender-v3.5-release, commit date: 2023-04-24 18:11, hash: e1ccd9d4a1d3
Worked: (newest version of Blender that worked as expected)

Addon Information
Name: Atomic Blender PDB/XYZ (1, 8, 1)
Author: Clemens Barth

Short description of error
[Please fill out a short description of the error here]

Exact steps for others to reproduce the error
[Please describe the exact steps needed to reproduce the issue]
[Based on the default startup or an attached .blend file (as simple as possible)]

With the addon settings shown in the screenshot, building double or triple ties does not happen.

**System Information** Operating system: macOS-13.3.1-arm64-arm-64bit 64 Bits Graphics card: Metal API Apple M1 Max 1.2 **Blender Version** Broken: version: 3.5.1, branch: blender-v3.5-release, commit date: 2023-04-24 18:11, hash: `e1ccd9d4a1d3` Worked: (newest version of Blender that worked as expected) **Addon Information** Name: Atomic Blender PDB/XYZ (1, 8, 1) Author: Clemens Barth **Short description of error** [Please fill out a short description of the error here] **Exact steps for others to reproduce the error** [Please describe the exact steps needed to reproduce the issue] [Based on the default startup or an attached .blend file (as simple as possible)] With the addon settings shown in the screenshot, building double or triple ties does not happen.
Shymanovich-Siarhei added the
Type
Report
Priority
Normal
Status
Needs Triage
labels 2023-05-14 15:21:18 +02:00
Member

Hi, thanks for the report. Please share file you're importing

Hi, thanks for the report. Please share file you're importing
Pratik Borhade added
Status
Needs Information from User
and removed
Status
Needs Triage
labels 2023-05-18 17:35:27 +02:00

This happens to me on any .pdb file

This happens to me on any .pdb file
Member
cc @Blendphys
Pratik Borhade added
Status
Needs Triage
and removed
Status
Needs Information from User
labels 2023-05-18 18:01:52 +02:00

I don't understand what "cc" means

I don't understand what "cc" means
Member

Hi @Shymanovich-Siarhei and @PratikPB2123 ,

thanks for the report.

So, with version 3.5.0 it works, I have to rebuild Blender to see what happens with 3.5.1 etc. This needs some time ... . Meanwhile, can you tell us if the PDB file from above contains also tripple bonds? Thx in advance.

Hi @Shymanovich-Siarhei and @PratikPB2123 , thanks for the report. So, with version 3.5.0 it works, I have to rebuild Blender to see what happens with 3.5.1 etc. This needs some time ... . Meanwhile, can you tell us if the PDB file from above contains also tripple bonds? Thx in advance.
Member

@Shymanovich-Siarhei , this doesn't answer my question: do you expect a tripple bond from your PDB file?

BTW: I see a double bond in the first image.

@Shymanovich-Siarhei , this doesn't answer my question: do you expect a tripple bond from your PDB file? BTW: I see a double bond in the first image.
Member

Considering the CONECT data in your PDB file, I only find one double bond. It is basically Atom 3 that connects two times to atom 8, and vice versa.

CONECT 1 7 9
CONECT 2 8 20
CONECT 3 8 8
CONECT 4 6 15 16
CONECT 5 6 7 10 11
CONECT 6 4 5 8 12
CONECT 7 1 5 13 14
CONECT 8 2 3 3 6
CONECT 9 1 17 18 19
CONECT 10 5
CONECT 11 5
CONECT 12 6
CONECT 13 7
CONECT 14 7
CONECT 15 4
CONECT 16 4
CONECT 17 9
CONECT 18 9
CONECT 19 9
CONECT 20 2

Considering the CONECT data in your PDB file, I only find one double bond. It is basically Atom 3 that connects two times to atom 8, and vice versa. CONECT 1 7 9 CONECT 2 8 20 CONECT 3 8 8 CONECT 4 6 15 16 CONECT 5 6 7 10 11 CONECT 6 4 5 8 12 CONECT 7 1 5 13 14 CONECT 8 2 3 3 6 CONECT 9 1 17 18 19 CONECT 10 5 CONECT 11 5 CONECT 12 6 CONECT 13 7 CONECT 14 7 CONECT 15 4 CONECT 16 4 CONECT 17 9 CONECT 18 9 CONECT 19 9 CONECT 20 2

Hi @Shymanovich-Siarhei and @PratikPB2123 ,

thanks for the report.

So, with version 3.5.0 it works, I have to rebuild Blender to see what happens with 3.5.1 etc. This needs some time ... . Meanwhile, can you tell us if the PDB file from above contains also tripple bonds? Thx in advance.

> Hi @Shymanovich-Siarhei and @PratikPB2123 , > > thanks for the report. > > So, with version 3.5.0 it works, I have to rebuild Blender to see what happens with 3.5.1 etc. This needs some time ... . Meanwhile, can you tell us if the PDB file from above contains also tripple bonds? Thx in advance.

Considering the CONECT data in your PDB file, I only find one double bond. It is basically Atom 3 that connects two times to atom 8, and vice versa.

CONECT 1 7 9 CONECT 2 8 20 CONECT 3 8 8 CONECT 4 6 15 16 CONECT 5 6 7 10 11 CONECT 6 4 5 8 12 CONECT 7 1 5 13 14 CONECT 8 2 3 3 6 CONECT 9 1 17 18 19 CONECT 10 5 CONECT 11 5 CONECT 12 6 CONECT 13 7 CONECT 14 7 CONECT 15 4 CONECT 16 4 CONECT 17 9 CONECT 18 9 CONECT 19 9 CONECT 20 2

there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now

> Considering the CONECT data in your PDB file, I only find one double bond. It is basically Atom 3 that connects two times to atom 8, and vice versa. > > `CONECT 1 7 9 > CONECT 2 8 20 > CONECT 3 8 8 > CONECT 4 6 15 16 > CONECT 5 6 7 10 11 > CONECT 6 4 5 8 12 > CONECT 7 1 5 13 14 > CONECT 8 2 3 3 6 > CONECT 9 1 17 18 19 > CONECT 10 5 > CONECT 11 5 > CONECT 12 6 > CONECT 13 7 > CONECT 14 7 > CONECT 15 4 > CONECT 16 4 > CONECT 17 9 > CONECT 18 9 > CONECT 19 9 > CONECT 20 2 ` there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now
Member

@Shymanovich-Siarhei , you have sent exactly the same message as before, without giving an answer ... . Anyway, I think that the importer works: you have one double bond that is also shown in Blender.

@Shymanovich-Siarhei , you have sent exactly the same message as before, without giving an answer ... . Anyway, I think that the importer works: you have one double bond that is also shown in Blender.

@Shymanovich-Siarhei , you have sent exactly the same message as before, without giving an answer ... . Anyway, I think that the importer works: you have one double bond that is also shown in Blender.

Connections are only displayed in "normal" mode. no connections in "dupliverts" mode!

> @Shymanovich-Siarhei , you have sent exactly the same message as before, without giving an answer ... . Anyway, I think that the importer works: you have one double bond that is also shown in Blender. Connections are only displayed in "normal" mode. no connections in "dupliverts" mode!
Member

there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now

Yes, but this is needed. Please, send us the PDB file with the tripple bond ... thx in advance.

> there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now Yes, but this is needed. Please, send us the PDB file with the tripple bond ... thx in advance.
Member

Connections are only displayed in "normal" mode. no connections in "dupliverts" mode!

You mean, vice-versa? ... well, I'm compiling Blender right now, I will see later on ... .

> Connections are only displayed in "normal" mode. no connections in "dupliverts" mode! You mean, vice-versa? ... well, I'm compiling Blender right now, I will see later on ... .

Connections are only displayed in "normal" mode. no connections in "dupliverts" mode!

You mean, vice-versa? ... well, I'm compiling Blender right now, I will see later on ... .

> > Connections are only displayed in "normal" mode. no connections in "dupliverts" mode! > > You mean, vice-versa? ... well, I'm compiling Blender right now, I will see later on ... . > >

there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now

Yes, but this is needed. Please, send us the PDB file with the tripple bond ... thx in advance.

there are both double and triple bonds in this file

> > there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now > > Yes, but this is needed. Please, send us the PDB file with the tripple bond ... thx in advance. > there are both double and triple bonds in this file

there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now

Yes, but this is needed. Please, send us the PDB file with the tripple bond ... thx in advance.

> > there is only one double bond in this file. the problem is exactly the same with the triple bond. i just don't have the triple bond file handy right now > > Yes, but this is needed. Please, send us the PDB file with the tripple bond ... thx in advance. >
1.3 MiB
1.2 MiB
Member

@Shymanovich-Siarhei

Okay, but the triple bonds are correctly shown with the Dupliverts switched on. So, why do you want them in the normal mode? Any reason to avoid dupliverts?

@Shymanovich-Siarhei Okay, but the triple bonds are correctly shown with the Dupliverts switched on. So, why do you want them in the normal mode? Any reason to avoid dupliverts?

@Shymanovich-Siarhei

Okay, but the triple bonds are correctly shown with the Dupliverts switched on. So, why do you want them in the normal mode? Any reason to avoid dupliverts?

I noticed a bug in the plugin! the checkbox "display double and triple bonds" in "normal" mode is there, but it does not work. "Dupliverts" mode does not work well if the material of the constructed molecule is glass - in this case segments are visible. if you render in evee the same way - segments are visible!

> @Shymanovich-Siarhei > > Okay, but the triple bonds are correctly shown with the Dupliverts switched on. So, why do you want them in the normal mode? Any reason to avoid dupliverts? I noticed a bug in the plugin! the checkbox "display double and triple bonds" in "normal" mode is there, but it does not work. "Dupliverts" mode does not work well if the material of the constructed molecule is glass - in this case segments are visible. if you render in evee the same way - segments are visible!
Member

@Shymanovich-Siarhei

Now I understand! ;-) Okay, I have Blender 4.0.0 Alpha now, I will see what I can do ... . Be patient plz. ;-)

@Shymanovich-Siarhei Now I understand! ;-) Okay, I have Blender 4.0.0 Alpha now, I will see what I can do ... . Be patient plz. ;-)
Blender Bot added
Status
Resolved
and removed
Status
Needs Triage
labels 2023-05-19 10:35:00 +02:00
Member

Dear @Shymanovich-Siarhei .

The normal representation mode does now show double and tripple bonds! This will be delivered from Blender version 3.6 onward. Those 'issues' you can see in the sticks, when using glass-like material and the dupliverts representation mode, are special. I will see how I can improve this. BTW, you can now also place double and tripple bonds closer together. Before, the distance was restricted.

You now have to use version 3.6 or later. Either, you compile Blender yourself (you get the code from the git Blender repro, read here) or you just download the version from here. Note that you can also use version 4.0 alpha.

Cheers.

PS 1: Let me know if things work ...

PS 2 (EDIT): BTW, you can discuss things better here

Dear @Shymanovich-Siarhei . The `normal` representation mode does now show double and tripple bonds! This will be delivered from Blender version 3.6 onward. Those 'issues' you can see in the sticks, when using glass-like material and the dupliverts representation mode, are special. I will see how I can improve this. BTW, you can now also place double and tripple bonds closer together. Before, the distance was restricted. You now have to use version 3.6 or later. Either, you compile Blender yourself (you get the code from the git Blender repro, read [here](https://wiki.blender.org/wiki/Building_Blender)) or you just download the version from [here](https://builder.blender.org/download/daily/). Note that you can also use version 4.0 alpha. Cheers. PS 1: Let me know if things work ... PS 2 (EDIT): BTW, you can discuss things better [here](https://blenderartists.org/t/atomic-blender-pdb-xyz-for-blender-2-8-and-higher/1197801)

Dear @Shymanovich-Siarhei .

The normal representation mode does now show double and tripple bonds! This will be delivered from Blender version 3.6 onward. Those 'issues' you can see in the sticks, when using glass-like material and the dupliverts representation mode, are special. I will see how I can improve this. BTW, you can now also place double and tripple bonds closer together. Before, the distance was restricted.

You now have to use version 3.6 or later. Either, you compile Blender yourself (you get the code from the git Blender repro, read here) or you just download the version from here. Note that you can also use version 4.0 alpha.

Cheers.

PS 1: Let me know if things work ...

PS 2 (EDIT): BTW, you can discuss things better here

downloaded the new version of blender... don't see any changes

> Dear @Shymanovich-Siarhei . > > The `normal` representation mode does now show double and tripple bonds! This will be delivered from Blender version 3.6 onward. Those 'issues' you can see in the sticks, when using glass-like material and the dupliverts representation mode, are special. I will see how I can improve this. BTW, you can now also place double and tripple bonds closer together. Before, the distance was restricted. > > You now have to use version 3.6 or later. Either, you compile Blender yourself (you get the code from the git Blender repro, read [here](https://wiki.blender.org/wiki/Building_Blender)) or you just download the version from [here](https://builder.blender.org/download/daily/). Note that you can also use version 4.0 alpha. > > Cheers. > > PS 1: Let me know if things work ... > > PS 2 (EDIT): BTW, you can discuss things better [here](https://blenderartists.org/t/atomic-blender-pdb-xyz-for-blender-2-8-and-higher/1197801) downloaded the new version of blender... don't see any changes
Member

downloaded the new version of blender... don't see any changes

Hi, wait until tomorrow for builds on website to update: https://builder.blender.org/download/daily/

> downloaded the new version of blender... don't see any changes Hi, wait until tomorrow for builds on website to update: https://builder.blender.org/download/daily/
Member

@Shymanovich-Siarhei ,

you have to wait probably this night because those are the daily builds ... . Best is, if you compile the newest Blender ... .

@Shymanovich-Siarhei , you have to wait probably this night because those are the daily builds ... . Best is, if you compile the newest Blender ... .
Member

Evil hack: you can download all from here and replace the old files in the correct directory where the add-on is inside on your system. ;-)

Evil hack: you can download all from [here](https://projects.blender.org/blender/blender-addons/src/branch/main/io_mesh_atomic) and replace the old files in the correct directory where the add-on is inside on your system. ;-)

Evil hack: you can download all from here and replace the old files in the correct directory where the add-on is inside on your system. ;-)

all good, everything works! thanks! checked double and triple links, checked the distance. blender versions 3.2.2, 4.0.0

> Evil hack: you can download all from [here](https://projects.blender.org/blender/blender-addons/src/branch/main/io_mesh_atomic) and replace the old files in the correct directory where the add-on is inside on your system. ;-) all good, everything works! thanks! checked double and triple links, checked the distance. blender versions 3.2.2, 4.0.0
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Reference: blender/blender-addons#104600
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