Commit Graph

13 Commits

Author SHA1 Message Date
adf74b3a22 use https://lammps.sandia.gov based URLs consistently 2020-10-21 16:45:30 -04:00
bb7447363c more include cleanup and IWYU tweaks 2020-09-04 07:22:39 -04:00
88ddfa4eb0 more IWYU cleanup in packages 2020-09-03 05:20:02 -04:00
9e0e046eb2 MEAM/C: improve error messages and documentation 2020-03-26 17:20:23 +01:00
81fb0d613f * This commit includes the addition of new reference structures such as
ch4: methane-like structure only for binary system.
dia3: diamond structure with primary 1NN and secondary 3NN inteation
tri: H2O-like structure that has an angle
zig: zigzag structure with a uniform angle
lin: linear structure (180 degree angle)

** tri, zig, and lin reference structures require angle information (in degree)
such as the following.
   theta = 109.5
2019-12-03 19:36:35 +01:00
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
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
c79dc53c6a code improvement, less pointer params 2017-06-20 19:36:07 +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