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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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33
src/domain.cpp
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@ -19,6 +19,7 @@
#include <mpi.h>
#include <cstring>
#include <cmath>
#include <string>
#include "style_region.h"
#include "atom.h"
#include "atom_vec.h"
@ -133,13 +134,39 @@ void Domain::init()
box_change_size = box_change_shape = box_change_domain = 0;
// flags for detecting, if multiple fixes try to change the
// same box size or shape parameter
int box_change_x=0, box_change_y=0, box_change_z=0;
int box_change_yz=0, box_change_xz=0, box_change_xy=0;
Fix **fixes = modify->fix;
if (nonperiodic == 2) box_change_size = 1;
for (int i = 0; i < modify->nfix; i++) {
if (modify->fix[i]->box_change_size) box_change_size = 1;
if (modify->fix[i]->box_change_shape) box_change_shape = 1;
if (modify->fix[i]->box_change_domain) box_change_domain = 1;
if (fixes[i]->box_change & Fix::BOX_CHANGE_SIZE) box_change_size = 1;
if (fixes[i]->box_change & Fix::BOX_CHANGE_SHAPE) box_change_shape = 1;
if (fixes[i]->box_change & Fix::BOX_CHANGE_DOMAIN) box_change_domain = 1;
if (fixes[i]->box_change & Fix::BOX_CHANGE_X) box_change_x++;
if (fixes[i]->box_change & Fix::BOX_CHANGE_Y) box_change_y++;
if (fixes[i]->box_change & Fix::BOX_CHANGE_Z) box_change_z++;
if (fixes[i]->box_change & Fix::BOX_CHANGE_YZ) box_change_yz++;
if (fixes[i]->box_change & Fix::BOX_CHANGE_XZ) box_change_xz++;
if (fixes[i]->box_change & Fix::BOX_CHANGE_XY) box_change_xy++;
}
std::string mesg = "Must not have multiple fixes change box parameter ";
#define CHECK_BOX_FIX_ERROR(par) \
if (box_change_ ## par > 1) error->all(FLERR,(mesg + #par).c_str())
CHECK_BOX_FIX_ERROR(x);
CHECK_BOX_FIX_ERROR(y);
CHECK_BOX_FIX_ERROR(z);
CHECK_BOX_FIX_ERROR(yz);
CHECK_BOX_FIX_ERROR(xz);
CHECK_BOX_FIX_ERROR(xy);
#undef CHECK_BOX_FIX_ERROR
box_change = 0;
if (box_change_size || box_change_shape || box_change_domain) box_change = 1;