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replace Fix::box_change_xxx variables with Fix::box_change bitmask and add check to Domain::init()

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This allows a more specific tracking of whether multiple fixes are
modifying the same box parameter and error out in that case.
This commit is contained in:
Axel Kohlmeyer
2020-02-08 15:12:26 -05:00
parent f0935feabe
commit 5f68f3006f
22 changed files with 108 additions and 41 deletions
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8
src/fix_nh.cpp
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@ -476,8 +476,12 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
if (p_flag[i]) pstat_flag = 1;
if (pstat_flag) {
if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1;
if (p_flag[0]) box_change |= BOX_CHANGE_X;
if (p_flag[1]) box_change |= BOX_CHANGE_Y;
if (p_flag[2]) box_change |= BOX_CHANGE_Z;
if (p_flag[3]) box_change |= BOX_CHANGE_YZ;
if (p_flag[4]) box_change |= BOX_CHANGE_XZ;
if (p_flag[5]) box_change |= BOX_CHANGE_XY;
no_change_box = 1;
if (allremap == 0) restart_pbc = 1;