Differential D25648

Molecular editor: Enable loading molecules in other formats than cml
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Authored by christianschaerf on Dec 1 2019, 11:36 AM.

Details

Reviewers

yurchor

Group Reviewers

Kalzium

Commits

R326:363a9f5dcde5: Molecular editor: Enable loading molecules in other formats than cml

Summary

This patch implements loading Molecules in the XYZ and PDB formats by instantiating the appropriate subclass of Avogadro::Io::FileFormat
based on the file ending.

Additionally, some error handling code was added so Kalzium does not crash when loading a molecule fails.

Note that this patch requires C++14 since make_unique is used. Should it, for some reason, not be possible to include C++14-only code into Kalzium,
this can be worked around by constructing a std::unique_ptr with raw new.

Diff Detail

Repository

R326 Kalzium

Lint

Automatic diff as part of commit; lint not applicable.

Unit

Automatic diff as part of commit; unit tests not applicable.

christianschaerf created this revision.Dec 1 2019, 11:36 AM

Restricted Application added a project: KDE Edu. · View Herald TranscriptDec 1 2019, 11:36 AM

Restricted Application added a subscriber: kde-edu. · View Herald Transcript

christianschaerf requested review of this revision.Dec 1 2019, 11:36 AM

Tested on PDB from rcsb.org and converted XYZ files. Thanks.

aacid added a subscriber: aacid.Dec 1 2019, 7:03 PM

aacid added inline comments.

compoundviewer/CMakeLists.txt
35	This is wrong CXX_STANDARD_REQUIRED is a bool not a number see https://cmake.org/cmake/help/latest/prop_tgt/CXX_STANDARD_REQUIRED.html

Sorry, I did not know that. Hope it is fixed now.

In D25648#570674, @christianschaerf wrote:

Sorry, I did not know that. Hope it is fixed now.

No need to be sorry :)

This is why we do code review, so we can all collectively improve the code :)

@yurchor will you do the honors and commit this to master or want me to?

In D25648#571204, @aacid wrote:

@yurchor will you do the honors and commit this to master or want me to?

We need some Dr. Christian Schärf's email for this commit for proper attribution.

@christianschaerf Can you give an email address?

My email is c.schaerf@t-online.de

And I don't have a doctoral degree :)

Thanks.

This revision is now accepted and ready to land.Dec 3 2019, 9:49 PM

Closed by commit R326:363a9f5dcde5: Molecular editor: Enable loading molecules in other formats than cml (authored by christianschaerf, committed by yurchor). · Explain WhyDec 3 2019, 9:55 PM

This revision was automatically updated to reflect the committed changes.

Revision Contents
Changeset List

			Path	Packages
M			compoundviewer/CMakeLists.txt (2 lines)
M			compoundviewer/iowrapper.h (11 lines)
M			compoundviewer/iowrapper.cpp (34 lines)
M			src/tools/moleculeview.cpp (9 lines)

Diff	ID	Base	Description	Created	Lint	Unit
Base			Base
Diff 1	70655			Dec 1 2019, 11:23 AM	★	★
Diff 2	70726			Dec 2 2019, 8:37 AM	★	★
Diff 3	70862	9fb18f8	R326:363a9f5dcde56330fce336948851ffdcf7d5e8ec	Dec 3 2019, 9:50 PM	★	★