Title: Cygne 1.1.0
Type Software Simone Conti (2014): Cygne 1.1.0. Zenodo. Software. https://zenodo.org/record/10645
Links
- Item record in Zenodo
- Digital object URL
Summary
Cygne 1.1.0
This version, labelled 1.1.0, is the first stable usable release of the cygne software. The old 1.0 is to be considered a beta version and is no compatible with this new release. Starting from this version, this software is released using the Semantic Versioning 2.0.0 scheme to manage version numbers (see http://semver.org ). If you find any mismatch or error I encorage you to let me know in order to get it fixed.
The software from now on is strictly divided in two subprojects: the libcygne library, and the cygnesoftware. The libcygne library contains all the functions definitions and implementations and is completely independent from the cygne software. The cygne software instead is a command line interactive interface on libcygne.
Also a manual with a lot of hopefully interesting information is written.
libcygne library
Change in the libcygne library:
All code is now documented via Doxygen. All previous functions were renamed. Now all functions start with the cyg_ prefix in order to avoid clashes with other libraries. A lot of new functions were added. See the pdf manual for a complete list and for the documentation. Beside the old functions, were added functions to calcuate the moments of inertia, the principla axis of rotations and to align them to the rest of the system; function to write a MOPAC2012 input file (mop file) and to read the atomic coordinate from the MOPAC2012 output file (arc file); a draft of a function to read the CHARMM psf is added; and finally a small module to do stuff with 3x3 matrix is written.cygne software
The first version of the cygne software is released. It is the first interactive version able to word as a frontend for a large functionality of libcygne.
Actually the following commands are available:
read geometry from xyz and MOPAC2012 arc file; write the geometry as xyz file; write an input mop file for MOPAC2012; manipulate atom coordinate: move by a translation vector; rotate by an angle along an arbritary direction; get the inertia tensor; align the molecules to its principal rotation axis make a selection based on the resname build orthorombic graphene layers with and without dangling hydrogens; For a documentation, see the manual.More information
- DOI: 10.5281/zenodo.10645
Dates
- Publication date: 2014
- Issued: June 24, 2014
Rights
- https://opensource.org/licenses/GPL-3.0 GNU General Public License v3.0 only
- info:eu-repo/semantics/openAccess Open Access
Format
electronic resource
Relateditems
| Description | Item type | Relationship | Uri |
|---|---|---|---|
| IsSupplementTo | https://github.com/SimoneCnt/cygne/tree/v1.1.0 | ||
| IsPartOf | https://zenodo.org/communities/zenodo |