Commit Graph

20 Commits

Author SHA1 Message Date
92a4dc25b1 Fix unused params in packages (#1076) 2018-08-24 10:42:08 -06:00
a25e36abea Avoid more div by zero in meam/c 2018-03-16 17:45:57 +01:00
ac97c2156f Improve style, replace pow(x) with faster square() and cube() 2018-03-16 16:38:23 +01:00
22f3db4723 remove some dead code and prune argument lists accordingly 2017-07-01 18:16:36 -04:00
a1574fc03d remove unused variables 2017-07-01 17:55:13 -04:00
d68fb1cbb8 avoid repeated computation of deltaik and deltajk, calls to pow() 2017-07-01 17:49:14 -04:00
060e32973e another speedup by folding dsij() into meam_force() 2017-07-01 17:07:56 -04:00
5548704700 Move stateless functions to separate module, improve style
- use static/const
- return instead of ptr-parameter, &ref if more than one return
- replace macros from header with inline functions
- remove useless/old comments
2017-06-30 15:37:26 +02:00
e0939ac795 Re-Run clang-format 2017-06-30 12:28:22 +02:00
8fca667e4b Change indexing of remaining variables and locals
- Voigt index tables
- local variables
- remove shims from header
2017-06-26 18:09:11 +02:00
dadd1c8b4d Remove neigh_f2c/c2f, related cleanup
- neighbour lists now use C indexing
- removed many arr*v() macros
- removed some unneccessary pointers
- minor reformatting
2017-06-22 19:02:14 +02:00
02625b2855 fix typos introduced in original translation: results are correct again 2017-06-21 18:54:21 +02:00
bb47fa8783 Change indexing of all MEAM element arrays
- arrays in MEAM class
- eltind setting
- remove fmap translation
2017-06-20 19:56:14 +02:00
29e60fa53a Move rho/gamma arrays to fields of MEAM, remove arguments and arrdim macros 2017-06-13 18:39:40 +02:00
078f2a0a47 Convert/Reindex phir* arrays 2017-06-12 17:41:09 +02:00
9f852f5f58 Improve C++-ness, eliminate some macros
- fm_exp moved to math_special (exp2 was already there)
- use std::min/max template instead of macros
- use memory->create for dynamic arrays (still 1-indexed with macro)
- remove _ from function names, adjust method visibility
2017-06-11 16:55:41 +02:00
afed8bb978 make changes to pass compilation test
- move MEAM class into LAMMPS_NS namespace
- move inclusion of meam.h header to pair_meamc.cpp to reduce namespace pollution
- use forward declaration for MEAM class reference
- make that class reference a pointer and add a destructor
- replace MAX/MIN macros with versions compatible with older compilers
2017-06-11 07:18:13 -04:00
03c93b31d6 Convert to C++, allow multiple instances 2017-06-11 11:29:24 +02:00
d3f31547f9 Reformat code with clang-format (Mozilla style guide) 2017-06-11 11:29:24 +02:00
7c7468ffc2 Change c->cpp for better integration with makefile 2017-06-11 11:29:23 +02:00