Allow PBC in just some directions

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-07-08 02:30:03 +02:00
parent 32836eebcb
commit 814f561993
5 changed files with 91 additions and 60 deletions
--- a/lammps/includes/parameter.h
+++ b/lammps/includes/parameter.h
@@ -53,6 +53,7 @@ typedef struct {
    MD_FLOAT cutforce;
    MD_FLOAT cutneigh;
    int nx, ny, nz;
+    int pbc_x, pbc_y, pbc_z;
    MD_FLOAT lattice;
    MD_FLOAT xlo, xhi, ylo, yhi, zlo, zhi;
    MD_FLOAT xprd, yprd, zprd;