Bug #812
g_sham needs more documentation
Description
-map and -mdata inputs are not discussed in the help text or any code comments.
It would be useful if there was a suggestion in the documentation that the log file contains an ordered set of indices of energy minima that are useful for going and looking at low-energy structures, after using trjconv -sub bindex.ndx.
I'd assign this to David van der Spoel, who seems to have written g_sham, but he's not a member of this project.
Associated revisions
History
#1 Updated by Rossen Apostolov about 8 years ago
- Assignee set to David van der Spoel
Assigning to David.
#2 Updated by David van der Spoel about 8 years ago
- Target version changed from 4.5.5 to 4.6
Updated target version.
#3 Updated by Rossen Apostolov over 7 years ago
David, could you add info before the 4.6-beta next week?
#4 Updated by Rossen Apostolov almost 6 years ago
- Target version changed from 4.6 to 4.6.x
- Affected version set to 4.6
#5 Updated by Erik Lindahl over 5 years ago
- Target version changed from 4.6.x to 5.x
- Affected version changed from 4.6 to 4.6
Unless somebody looks into it the next few days, we should consider removing undocumented options (and corresponding code) from 5.0.
#6 Updated by Rossen Apostolov over 5 years ago
- Project changed from Documentation to GROMACS
- Category changed from manual and in-source to documentation
the issue was moved to project "Gromacs", category "documentation", and the original sub-project "Documentation" was removed.
#7 Updated by Erik Lindahl over 5 years ago
Time to remove the options & code.
#8 Updated by Gerrit Code Review Bot over 5 years ago
Gerrit received a related patchset '1' for Issue #812.
Uploader: Erik Lindahl (erik@kth.se)
Change-Id: I4d60cf3d58da89d76a4461cdc2e75f031676d2c9
Gerrit URL: https://gerrit.gromacs.org/3575
#9 Updated by Erik Lindahl over 5 years ago
- Status changed from New to Fix uploaded
"Fix", meaning "kill" uploaded :-)
#10 Updated by Erik Lindahl over 5 years ago
- Status changed from Fix uploaded to Resolved
- % Done changed from 0 to 100
Applied in changeset 3a52686eb02334c843e2c2063699cdaab7b8e3e0.
#11 Updated by Erik Lindahl over 5 years ago
- Status changed from Resolved to Closed
#12 Updated by Teemu Murtola over 5 years ago
- Target version changed from 5.x to 5.0
Removed undocumented -map and -mdata options from g_sham.
Both options and code were completely undocumented, and
nobody seemed interested in helping document them for the
last two years, so for now they are gone.
Fixes #812.
Change-Id: I4d60cf3d58da89d76a4461cdc2e75f031676d2c9