0000004: molfile_to_params misassigns mm atom types - MantisBT

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ID

Project

Category

View Status

Date Submitted

Last Update

0000004

Rosetta

[All Projects] Incorrect Results

public

2012-06-19 11:15

2013-03-13 11:09

Reporter

smlewis

Assigned To

delucasl

Priority

low

Severity

minor

Reproducibility

always

Status

resolved

Resolution

fixed

Platform

All platforms

OS

Any

OS Version

Any

Product Version

Fixed in Version

Summary

0000004: molfile_to_params misassigns mm atom types

Description

molfile_to_params.py should assign VIRT, not X, for mm atom types. This will prevent these ligands from crashing if the torsion code tries to calculate on the ligand. Alternatively, this could be a flagged behavior; maybe it should crash to indicate that you're doing something wrong?

Tags

No tags attached.

Application(s) Affected

molfile_to_params.py

Command Line Used

molfile_to_params.py

Developer Options

Fixed in SVN Version

50204

Relationships

parent of	0000203	assigned	delucasl	make molfile_to_params.py --mm-as-virt default to true
related to	0000202	new		in fa_standard_05.2009_icoor, many atoms have X instead of VIRT for mm atom type
Not all the children of this issue are yet resolved or closed.

Notes
(0000047) delucasl (Administrator) 2012-08-03 12:22	--mm-as-virt option will now assign all mm atom types in the params file as VIRT rather than X. This option is false by default to preserve existing functionality.

Issue History
Date Modified	Username	Field	Change
2012-06-19 11:15	delucasl	New Issue
2012-06-19 11:15	delucasl	Status	new => assigned
2012-06-19 11:15	delucasl	Assigned To	=> delucasl
2012-06-19 11:30	smlewis	Reporter	delucasl => smlewis
2012-08-03 12:22	delucasl	Fixed in SVN Version	=> 50204
2012-08-03 12:22	delucasl	Note Added: 0000047
2012-08-03 12:22	delucasl	Status	assigned => resolved
2012-08-03 12:22	delucasl	Resolution	open => fixed
2013-03-12 17:01	delucasl	Relationship added	related to 0000202
2013-03-13 11:09	delucasl	Relationship added	parent of 0000203

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