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Restoring some error message locations, minor edits

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This commit is contained in:
jtclemm
2024-01-30 15:50:40 -07:00
parent 7f152de062
commit a835c5f3d9
2 changed files with 10 additions and 15 deletions
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6
src/EXTRA-FIX/fix_deform_pressure.cpp
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@ -138,12 +138,6 @@ id_temp(nullptr), id_press(nullptr)
options(narg - iarg, &arg[iarg]); options(narg - iarg, &arg[iarg]);
// repeat: check triclinic
dimension = domain->dimension;
if (triclinic == 0 && (set[3].style || set[4].style || set[5].style))
error->all(FLERR, "Fix deform tilt factors require triclinic box");
// repeat: setup dimflags used by other classes to check for volume-change conflicts // repeat: setup dimflags used by other classes to check for volume-change conflicts
for (int i = 0; i < 6; i++) for (int i = 0; i < 6; i++)

19
src/fix_deform.cpp
View File

@ -75,6 +75,8 @@ irregular(nullptr), set(nullptr)
// parse arguments // parse arguments
triclinic = domain->triclinic;
int index; int index;
int iarg = 4; int iarg = 4;
while (iarg < narg) { while (iarg < narg) {
@ -86,6 +88,7 @@ irregular(nullptr), set(nullptr)
else if (strcmp(arg[iarg], "y") == 0) index = 1; else if (strcmp(arg[iarg], "y") == 0) index = 1;
else if (strcmp(arg[iarg], "z") == 0) index = 2; else if (strcmp(arg[iarg], "z") == 0) index = 2;
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform", error);
if (strcmp(arg[iarg + 1], "final") == 0) { if (strcmp(arg[iarg + 1], "final") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform final", error); if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform final", error);
set[index].style = FINAL; set[index].style = FINAL;
@ -152,10 +155,14 @@ irregular(nullptr), set(nullptr)
strcmp(arg[iarg], "xz") == 0 || strcmp(arg[iarg], "xz") == 0 ||
strcmp(arg[iarg], "yz") == 0) { strcmp(arg[iarg], "yz") == 0) {
if (triclinic == 0)
error->all(FLERR,"Fix deform tilt factors require triclinic box");
if (strcmp(arg[iarg], "xy") == 0) index = 5; if (strcmp(arg[iarg], "xy") == 0) index = 5;
else if (strcmp(arg[iarg], "xz") == 0) index = 4; else if (strcmp(arg[iarg], "xz") == 0) index = 4;
else if (strcmp(arg[iarg], "yz") == 0) index = 3; else if (strcmp(arg[iarg], "yz") == 0) index = 3;
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform", error);
if (strcmp(arg[iarg + 1], "final") == 0) { if (strcmp(arg[iarg + 1], "final") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform final", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform final", error);
set[index].style = FINAL; set[index].style = FINAL;
@ -217,15 +224,9 @@ irregular(nullptr), set(nullptr)
} else break; } else break;
} }
// reparse all arguments for optional keywords // read options from end of input line
options(narg - 4, &arg[4]); options(narg - iarg, &arg[iarg]);
// check triclinic
triclinic = domain->triclinic;
if (triclinic == 0 && (set[3].style || set[4].style || set[5].style))
error->all(FLERR, "Fix deform tilt factors require triclinic box");
// no x remap effectively moves atoms within box, so set restart_pbc // no x remap effectively moves atoms within box, so set restart_pbc
@ -787,7 +788,7 @@ void FixDeform::apply_volume()
if (set[i].substyle == ONE_FROM_ONE) { if (set[i].substyle == ONE_FROM_ONE) {
shift = 0.5 * (v0 / (set[dynamic1].hi_target - set[dynamic1].lo_target) / shift = 0.5 * (v0 / (set[dynamic1].hi_target - set[dynamic1].lo_target) /
(set[fixed].hi_start-set[fixed].lo_start)); (set[fixed].hi_start - set[fixed].lo_start));
} else if (set[i].substyle == ONE_FROM_TWO) { } else if (set[i].substyle == ONE_FROM_TWO) {
shift = 0.5 * (v0 / (set[dynamic1].hi_target - set[dynamic1].lo_target) / shift = 0.5 * (v0 / (set[dynamic1].hi_target - set[dynamic1].lo_target) /
(set[dynamic2].hi_target - set[dynamic2].lo_target)); (set[dynamic2].hi_target - set[dynamic2].lo_target));