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new accessor APIs for fixes and computes in Modify plus a few applications

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This commit is contained in:
Axel Kohlmeyer
2021-08-08 17:25:06 -04:00
parent ef04f6ca69
commit 5b40e4cb38
20 changed files with 397 additions and 388 deletions
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30
src/domain.cpp
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@ -140,19 +140,19 @@ void Domain::init()
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;
const auto &fixes = modify->get_fix_list();
if (nonperiodic == 2) box_change_size = 1;
for (int i = 0; i < modify->nfix; i++) {
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++;
for (const auto &fix : fixes) {
if (fix->box_change & Fix::BOX_CHANGE_SIZE) box_change_size = 1;
if (fix->box_change & Fix::BOX_CHANGE_SHAPE) box_change_shape = 1;
if (fix->box_change & Fix::BOX_CHANGE_DOMAIN) box_change_domain = 1;
if (fix->box_change & Fix::BOX_CHANGE_X) box_change_x++;
if (fix->box_change & Fix::BOX_CHANGE_Y) box_change_y++;
if (fix->box_change & Fix::BOX_CHANGE_Z) box_change_z++;
if (fix->box_change & Fix::BOX_CHANGE_YZ) box_change_yz++;
if (fix->box_change & Fix::BOX_CHANGE_XZ) box_change_xz++;
if (fix->box_change & Fix::BOX_CHANGE_XY) box_change_xy++;
}
std::string mesg = "Must not have multiple fixes change box parameter ";
@ -174,12 +174,12 @@ void Domain::init()
// check for fix deform
deform_flag = deform_vremap = deform_groupbit = 0;
for (int i = 0; i < modify->nfix; i++)
if (utils::strmatch(modify->fix[i]->style,"^deform")) {
for (const auto &fix : fixes)
if (utils::strmatch(fix->style,"^deform")) {
deform_flag = 1;
if (((FixDeform *) modify->fix[i])->remapflag == Domain::V_REMAP) {
if (((FixDeform *) fix)->remapflag == Domain::V_REMAP) {
deform_vremap = 1;
deform_groupbit = modify->fix[i]->groupbit;
deform_groupbit = fix->groupbit;
}
}