Commit Graph

27 Commits

Author SHA1 Message Date
734fdf4a46 rename CG-DNA potential files 2024-06-20 14:33:26 -04:00
09a57c01da Corrected email address 2024-05-28 11:02:57 +01:00
938d117890 Updated tests to contain full stdout 2024-05-22 15:53:09 +01:00
749e259294 Moved test script 2024-05-22 14:15:48 +01:00
00cb38e823 real unit and potential file examples (#16) 2024-05-20 15:08:06 +01:00
b31071e18f Removed exit status bug 2024-05-15 22:03:56 +01:00
c0daa9550a Reformatting 2024-05-15 16:47:44 +01:00
17e0e785ab Corrected typo 2024-05-15 16:45:52 +01:00
a7fe12cd7b Reformatting 2024-05-15 16:07:59 +01:00
0e9c3fb768 Updated test script 2024-05-15 15:26:58 +01:00
775a73b67c cgDNA 'real' units and potential file reading for non-modifiable potential parameters (#15)
* oxDNA potential file reading and real units

This allows for pair and bond coefficients to be read from an appropriately formatted potential file, and also allows for the use of 'real' units within oxDNA1. The correct backend coefficients for pair and bonded interactions are set when the atom vector is initialised through the "ConstantsOxdna" class, based on the units specified within the input file.

* Extract seqav/seqdep and temp from potential files

Also includes miscellaneous string consistency changes and removes unnecessary parameter from reader.next_line instances.

* oxDNA2 potential file reading and real units

This extends previous changes to oxDNA2 specific potentials, being FENE, excluded volume, coaxial stacking and Debye-Hückel. Units now default to LJ values rather than 0.

* oxDNA potential files

* LJ <-> real units conversion tool

Converts standard oxDNA data and input file to real units, with inverse flag available for real -> LJ.

* oxRNA2 potential file reading and real units

For RNA, d_cs_x is treated as d_cs within ConstantsOxdna in order to reduce code duplication and complexity.

* Reparameterise real units

* Generalise PotentialFileReader logs

* Extract stk xi and kappa from potential files

This allows users to edit these values from the input script, as is documented, rather than them being within the potential files.

* Real unit and potential file documentation

This adds examples for real unit parameters and specific potential file documentation for each bond and pair style.
2024-05-03 15:00:29 +01:00
ca675b557f Minor edits for python2/3 support, improved comments 2024-05-03 11:23:42 +01:00
a3e4788221 Minor edits 2024-03-20 16:23:17 +00:00
add5fc07fd Changed user permissions 2024-03-20 16:23:17 +00:00
c5fc65433a Updated and added utility scripts 2024-03-20 16:23:17 +00:00
e8606a51da Changed permissions to non-executable 2024-03-20 16:23:17 +00:00
7fa0e7b730 Added script for 2-particle visualisation 2024-03-20 16:23:17 +00:00
a3682e1bd5 retain compatibility with python 2.x 2024-01-13 04:56:16 -05:00
5b05112aab fixed indentations and ported python 2 code to python 3 2024-01-12 18:19:50 -05:00
3c4b0a0c04 expand homepage checker tool to check a few more folders and apply updates 2022-10-24 10:58:39 -04:00
1f81e2afad Added duplication of stdout into logfile 2022-01-07 13:45:54 +00:00
d178a5ffa3 Extended test script 2021-11-17 13:12:44 +00:00
15b3b6445e Updated tests and documentation, added warning message 2021-07-19 11:22:06 +01:00
b7a17dc25d Added warning message in documentation and dsDNA ring test in examples 2021-07-16 12:57:21 +01:00
0f0059269d Modified data_bonds_post() and calling structure 2021-07-15 13:36:40 +01:00
4b81802ae8 Created new feature branch for PR as per request 2021-07-05 16:07:40 +01:00
4342987043 rename example folders 2021-06-29 11:23:47 -04:00