Commit Graph

11437 Commits

Author SHA1 Message Date
8fc1a8ec7f start off with simpler labelmap example 2024-05-11 16:34:17 -04:00
d121d5a503 bond/create: direct type label support 2024-05-11 16:30:21 -04:00
aa9628facf fix_widom: direct type label support 2024-05-11 15:29:43 -04:00
9d7e449767 fix_gcmc: direct type label support
apparently changed text in doc description is just reflowing
2024-05-11 15:20:53 -04:00
c19db76eae delete_bonds: direct type label support 2024-05-11 14:05:48 -04:00
e5d6875287 Update Howto_rheo.rst
Typos and wording.
2024-05-09 11:52:16 -04:00
ac0513b5c4 whitespace in compute_stress_mop.rst 2024-05-09 15:25:57 +02:00
9aefa047cb Update compute_stress_mop.rst 2024-05-09 15:17:30 +02:00
8e6a232dff Update fix_reaxff_species.rst 2024-05-08 23:31:36 -04:00
ada61d96fe Update fix_reaxff_species.rst 2024-05-08 19:46:07 -04:00
05438d2357 Update create_atoms.rst 2024-05-08 18:50:02 -04:00
887ffa57d5 Merge branch 'develop' into create_atoms-overlap_w_mol 2024-05-08 18:44:23 -04:00
33525de598 fix incomplete header info on command syntax 2024-05-08 16:39:25 -06:00
3028b6f34c clean up of docs and code 2024-05-06 19:16:06 -06:00
a4449fb6ff modified doc page, added examples 2024-05-06 16:44:45 -06:00
3d4bb44911 Minor rearrangements to CoR, fix bug in granular single 2024-05-06 16:39:29 -06:00
daedaaccdc add missing false positive 2024-05-05 12:50:30 -04:00
46a441451d Update compute_stress_mop.rst 2024-05-04 20:11:08 +02:00
da7459c805 Adding heat options, prevent asynchronous mpi bond creation/deletion 2024-05-03 15:13:45 -06:00
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
21cae39d14 Documentation for fix add/heat 2024-04-24 13:04:51 -06:00
4220be380c Finishing oxidation, adding hybrid compatability for BPM 2024-04-24 11:48:44 -06:00
b2aed19c88 Update doc/src/compute_count_type.rst
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
2024-04-23 23:32:27 -04:00
6de19ec109 Tweaking doc text 2024-04-23 21:02:02 -06:00
3dbfe26b6d Extra D2min options/checks for undercoord particles 2024-04-23 20:58:20 -06:00
f6eeaaef6f Update compute_count_type.rst 2024-04-23 19:45:14 -04:00
6e45a71de3 restore numerical types example
(duplicated with type labels)
2024-04-23 10:16:46 -04:00
b227663b3b restore numerical examples
(duplicated in type label versions)
2024-04-23 10:13:50 -04:00
25a9bf1ff6 Merge branch 'develop' into jake_replicate 2024-04-22 16:10:42 -06:00
21eeb231ae remove bogus example 2024-04-22 15:27:53 -04:00
d896f307ba Update fix_hyper_local.rst 2024-04-22 14:00:38 -04:00
3ab6997a5b fix broken link 2024-04-22 07:28:53 -04:00
761cfdaabf switch markdown formatting to restructured text 2024-04-22 07:26:02 -04:00
44ec209796 direct type label for group 2024-04-22 00:29:23 -04:00
e15f7a1e96 clarify that sgcmc output is intensive 2024-04-21 23:38:15 -04:00
a50192a7d1 mol/swap also flags output as intensive value! 2024-04-21 23:29:27 -04:00
26c8a3a639 fix gcmc and widom also report 'intensively' 2024-04-21 23:25:33 -04:00
6bd57cd90a fix atom/swap reports value as intensive 2024-04-21 23:20:20 -04:00
97d8ecbac1 Improvements & bug fixes to fix def/press 2024-04-19 15:14:42 -06:00
52ab29798a Merge branch 'lammps:develop' into cg-dna 2024-04-19 22:07:32 +01:00
cf6522eebb type label support for atom/swap 2024-04-18 14:32:23 -04:00
931417da0a always return integers for counts
previously, atom, bond, angles, dihedral and improper counts were normalized by natoms when using LJ units
2024-04-18 11:00:02 -04:00
c5ecef82c1 Updating BPM reference information 2024-04-18 08:49:18 -06:00
42a4e63061 Merge branch 'lammps:develop' into ml-uf3 2024-04-17 16:45:33 -04:00
3310180a9f Fixed trailing whitespaces 2024-04-17 16:45:05 -04:00
e84540c626 fix/mol/swap: direct type label support 2024-04-17 14:35:00 -04:00
18ae98201b Updated the documentation about UF3 LAMMPS potential file 2024-04-17 10:51:21 -04:00
d45a00031b update a couple more pending version strings 2024-04-17 00:41:45 -04:00
e80954a288 Merge branch 'develop' into next_release 2024-04-17 00:38:48 -04:00
a1826b1364 fix_deposit: direct type label support 2024-04-17 00:16:00 -04:00