The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
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
- 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
- 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
- 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
