ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

better documention and error checking for 2d general triclinic

Browse Source
This commit is contained in:
Steve Plimpton
2024-04-08 10:43:20 -06:00
parent 1a019889f2
commit c2b91ccc8a
10 changed files with 170 additions and 95 deletions
Download Patch File Download Diff File Expand all files Collapse all files

6
src/domain.cpp
View File

@ -670,9 +670,9 @@ void Domain::general_to_restricted_rotation(double *a, double *b, double *c,
// rotate general ABC to restricted triclinic A'B'C'
MathExtra::matvec(rotate_g2r,a,aprime);
MathExtra::matvec(rotate_g2r,b,bprime);
MathExtra::matvec(rotate_g2r,c,cprime);
MathExtra::matvec(rotmat,a,aprime);
MathExtra::matvec(rotmat,b,bprime);
MathExtra::matvec(rotmat,c,cprime);
}
/* ----------------------------------------------------------------------