Releases: jewettaij/moltemplate
error checking now understands "pair_coeff @{atom:b1}*@{atom:b3}" commands
syntax error checking no longer crashes when it encounters @{atom:b1}*@{atom:b3} style ranges specifiers in pair_coeff commands (or "Pair Coeffs" sections from data files).
(Note: I have only tested input scripts with "pair_coeff" commands that use this syntax. Hopefully data files with "Pair Coeffs" also work.)
fixed 2 bugs and 1 example
The bugs effected some python environments, and also users who use atom_style ellipsoid. (Thanks to LunarLanding, Clemens Possel, and Johannes Haataja!)
added a small feature to dump2data.py (moltemplate.sh is not effected)
added the "-type", "-mol", "-id" arguments to dump2data.py, to enable users to be able to select atoms based on type, id, or molecule-id. (I'm not sure if this small feature justifies a version update.)
fixed .matrix(), added features to genpoly_lt.py
-Fixed a bug in the ".matrix()" and ".quatT()" coordinate transforms.
-Added the "-orientations", "-quaternions", and "-helix-angles" arguments
to genpoly_lt.py.
-Updated the documentation.
(I doubt these are popular features, hence I don't think anyone will notice.)
add .matrix(). fixed .quat()
added the .matrix() feature, allowing arbitrary linear transformations on molecule coordinates. Fixed a bug in the .quat() coordinate transformation. Updated the moltemplate_manual.
added the "-molc" argument to moltemplate
This performs additional post-processing for users of the MOLC coarse-grained model.
(Thanks to Otello M Roscioni and possibly Matteo Ricci at U.Bologna for contributing this feature!)
absolute path imports now working
Fixed a bug preventing imports with absolute paths from working. (I'm referring to the "import" command in moltemplate, not the "import" command in python.) Thanks to Otello M. Roscioni for reporting the bug.
minor new feature, a bug fix, and a new coarse-grained DNA example
- new feature: added the "create_static_var" command.
- fixed a bug in ltemplify.py's python API.
- added a complex new DNA example into the "examples/coarse_grained" subdirectory.
new scoping rules
Simplified the scoping rules for Object definitions and static counter variables (eg @Aton:C, @bond:CH, @Angle:HCH, ...). Hopefully this should make it easier to create LT files using namespaces and (nested) class definitions which behave in a way which is more similar to languages like python.
(This may eventually ease the transition to creating a version of moltemplate where static node definitions are implemented as python class definitions. It would be nice to have a version of moltemplate which can be run from within python itself.)
ltemplify.py working
This version has a stable, working version of ltemplify.py.
This is the first version of moltemplate where I bothered to click on the "Draft a Release" button.
In the future, I'll try to remember to do that.