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consistent error messages for parent and child class

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This commit is contained in:
Axel Kohlmeyer
2024-01-30 20:04:07 -05:00
parent bff789aac9
commit e649c0e070
2 changed files with 70 additions and 65 deletions
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10
src/EXTRA-FIX/fix_deform_pressure.cpp
View File

@ -160,17 +160,17 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
for (int i = 0; i < 3; i++) for (int i = 0; i < 3; i++)
if (set_box.style && (domain->boundary[i][0] >= 2 || domain->boundary[i][1] >= 2)) if (set_box.style && (domain->boundary[i][0] >= 2 || domain->boundary[i][1] >= 2))
error->all(FLERR, "Cannot use fix deform on a shrink-wrapped boundary"); error->all(FLERR, "Cannot use fix deform/pressure on a shrink-wrapped boundary");
// repeat: no tilt deformation on shrink-wrapped 2nd dim // repeat: no tilt deformation on shrink-wrapped 2nd dim
// b/c shrink wrap will change tilt factor in domain::reset_box() // b/c shrink wrap will change tilt factor in domain::reset_box()
if (set[3].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2)) if (set[3].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR, "Cannot use fix deform tilt on a shrink-wrapped 2nd dim"); error->all(FLERR, "Cannot use fix deform/pressure tilt on a shrink-wrapped 2nd dim");
if (set[4].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2)) if (set[4].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR, "Cannot use fix deform tilt on a shrink-wrapped 2nd dim"); error->all(FLERR, "Cannot use fix deform/pressure tilt on a shrink-wrapped 2nd dim");
if (set[5].style && (domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2)) if (set[5].style && (domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2))
error->all(FLERR, "Cannot use fix deform tilt on a shrink-wrapped 2nd dim"); error->all(FLERR, "Cannot use fix deform/pressure tilt on a shrink-wrapped 2nd dim");
// repeat: set varflag // repeat: set varflag
@ -184,7 +184,7 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
irregular = new Irregular(lmp); irregular = new Irregular(lmp);
} }
// set initial values at time fix deform is issued // set initial values at time fix deform/pressure is issued
set_box.vol_initial = domain->xprd * domain->yprd * domain->zprd; set_box.vol_initial = domain->xprd * domain->yprd * domain->zprd;

125
src/fix_deform.cpp
View File

@ -46,21 +46,22 @@ using namespace MathConst;
FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), FixDeform::FixDeform(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
irregular(nullptr), set(nullptr) irregular(nullptr), set(nullptr)
{ {
if (narg < 4) error->all(FLERR, "Illegal fix deform command"); const std::string thiscmd = fmt::format("fix {}", style);
if (narg < 4) utils::missing_cmd_args(FLERR, thiscmd, error);
no_change_box = 1; no_change_box = 1;
restart_global = 1; restart_global = 1;
pre_exchange_migrate = 1; pre_exchange_migrate = 1;
nevery = utils::inumeric(FLERR, arg[3], false, lmp); nevery = utils::inumeric(FLERR, arg[3], false, lmp);
if (nevery <= 0) error->all(FLERR, "Illegal fix deform command"); if (nevery <= 0) error->all(FLERR, "Fix {} Nevery must be > 0", style);
// arguments for child classes // arguments for child classes
std::unordered_set<std::string> child_parameters; std::unordered_set<std::string> child_parameters;
std::unordered_map<std::string, int> child_styles; std::unordered_map<std::string, int> child_styles;
int nskip; int nskip;
if (utils::strmatch(style, "pressure$")) { if (utils::strmatch(style, "^deform/pressure")) {
child_parameters.insert("box"); child_parameters.insert("box");
child_styles.insert({{"pressure", 4}, {"pressure/mean", 4}, {"volume", 3}}); child_styles.insert({{"pressure", 4}, {"pressure/mean", 4}, {"volume", 3}});
} }
@ -76,45 +77,46 @@ irregular(nullptr), set(nullptr)
int index; int index;
int iarg = 4; int iarg = 4;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "x") == 0 || if ((strcmp(arg[iarg], "x") == 0)
strcmp(arg[iarg], "y") == 0 || || (strcmp(arg[iarg], "y") == 0)
strcmp(arg[iarg], "z") == 0) { || (strcmp(arg[iarg], "z") == 0)) {
if (strcmp(arg[iarg], "x") == 0) index = 0; if (strcmp(arg[iarg], "x") == 0) index = 0;
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 (iarg + 2 > narg) utils::missing_cmd_args(FLERR, thiscmd, 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, thiscmd + " final", error);
set[index].style = FINAL; set[index].style = FINAL;
set[index].flo = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].flo = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
set[index].fhi = utils::numeric(FLERR, arg[iarg + 3], false, lmp); set[index].fhi = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4; iarg += 4;
} else if (strcmp(arg[iarg + 1], "delta") == 0) { } else if (strcmp(arg[iarg + 1], "delta") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform delta", error); if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, thiscmd + " delta", error);
set[index].style = DELTA; set[index].style = DELTA;
set[index].dlo = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].dlo = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
set[index].dhi = utils::numeric(FLERR, arg[iarg + 3], false, lmp); set[index].dhi = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4; iarg += 4;
} else if (strcmp(arg[iarg + 1], "scale") == 0) { } else if (strcmp(arg[iarg + 1], "scale") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform scale", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " scale", error);
set[index].style = SCALE; set[index].style = SCALE;
set[index].scale = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].scale = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "vel") == 0) { } else if (strcmp(arg[iarg + 1], "vel") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform vel", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " vel", error);
set[index].style = VEL; set[index].style = VEL;
set[index].vel = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].vel = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "erate") == 0) { } else if (strcmp(arg[iarg + 1], "erate") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform erate", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " erate", error);
set[index].style = ERATE; set[index].style = ERATE;
set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "trate") == 0) { } else if (strcmp(arg[iarg + 1], "trate") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform trate", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " trate", error);
set[index].style = TRATE; set[index].style = TRATE;
set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
@ -122,20 +124,20 @@ irregular(nullptr), set(nullptr)
set[index].style = VOLUME; set[index].style = VOLUME;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg + 1], "wiggle") == 0) { } else if (strcmp(arg[iarg + 1], "wiggle") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform wiggle", error); if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, thiscmd + " wiggle", error);
set[index].style = WIGGLE; set[index].style = WIGGLE;
set[index].amplitude = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].amplitude = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
set[index].tperiod = utils::numeric(FLERR, arg[iarg + 3], false, lmp); set[index].tperiod = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
if (set[index].tperiod <= 0.0) if (set[index].tperiod <= 0.0)
error->all(FLERR, "Illegal fix deform wiggle period, must be positive"); error->all(FLERR, "Illegal fix {} wiggle period, must be positive", style);
iarg += 4; iarg += 4;
} else if (strcmp(arg[iarg + 1], "variable") == 0) { } else if (strcmp(arg[iarg + 1], "variable") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform variable", error); if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, thiscmd + " variable", error);
set[index].style = VARIABLE; set[index].style = VARIABLE;
if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2]) if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2])
error->all(FLERR, "Illegal fix deform variable name {}", arg[iarg + 2]); error->all(FLERR, "Illegal fix {} variable name {}", style, arg[iarg + 2]);
if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3]) if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3])
error->all(FLERR, "Illegal fix deform variable name {}", arg[iarg + 3]); error->all(FLERR, "Illegal fix {} variable name {}", style, arg[iarg + 3]);
delete[] set[index].hstr; delete[] set[index].hstr;
delete[] set[index].hratestr; delete[] set[index].hratestr;
set[index].hstr = utils::strdup(&arg[iarg + 2][2]); set[index].hstr = utils::strdup(&arg[iarg + 2][2]);
@ -146,60 +148,58 @@ irregular(nullptr), set(nullptr)
if (iarg + nskip > narg) if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error); utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error);
iarg += nskip; iarg += nskip;
} else error->all(FLERR, "Illegal fix deform command argument: {}", arg[iarg + 1]); } else error->all(FLERR, "Illegal fix {} command argument: {}", style, arg[iarg + 1]);
} else if (strcmp(arg[iarg], "xy") == 0 || } else if ((strcmp(arg[iarg], "xy") == 0)
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 {} tilt factors require triclinic box", style);
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 (iarg + 2 > narg) utils::missing_cmd_args(FLERR, thiscmd, 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, thiscmd + " final", error);
set[index].style = FINAL; set[index].style = FINAL;
set[index].ftilt = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].ftilt = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "delta") == 0) { } else if (strcmp(arg[iarg + 1], "delta") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform delta", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " delta", error);
set[index].style = DELTA; set[index].style = DELTA;
set[index].dtilt = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].dtilt = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "vel") == 0) { } else if (strcmp(arg[iarg + 1], "vel") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform vel", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " vel", error);
set[index].style = VEL; set[index].style = VEL;
set[index].vel = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].vel = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "erate") == 0) { } else if (strcmp(arg[iarg + 1], "erate") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform erate", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " erate", error);
set[index].style = ERATE; set[index].style = ERATE;
set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "trate") == 0) { } else if (strcmp(arg[iarg + 1], "trate") == 0) {
if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "fix deform trate", error); if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, thiscmd + " trate", error);
set[index].style = TRATE; set[index].style = TRATE;
set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].rate = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg + 1], "wiggle") == 0) { } else if (strcmp(arg[iarg + 1], "wiggle") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform wiggle", error); if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, thiscmd + " wiggle", error);
set[index].style = WIGGLE; set[index].style = WIGGLE;
set[index].amplitude = utils::numeric(FLERR, arg[iarg + 2], false, lmp); set[index].amplitude = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
set[index].tperiod = utils::numeric(FLERR, arg[iarg + 3], false, lmp); set[index].tperiod = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
if (set[index].tperiod <= 0.0) if (set[index].tperiod <= 0.0)
error->all(FLERR, "Illegal fix deform wiggle period, must be positive"); error->all(FLERR, "Illegal fix {} wiggle period, must be positive", style);
iarg += 4; iarg += 4;
} else if (strcmp(arg[iarg + 1], "variable") == 0) { } else if (strcmp(arg[iarg + 1], "variable") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform variable", error); if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, thiscmd + " variable", error);
set[index].style = VARIABLE; set[index].style = VARIABLE;
if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2]) if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2])
error->all(FLERR, "Illegal fix deform variable name {}", arg[iarg + 2]); error->all(FLERR, "Illegal fix {} variable name {}", style, arg[iarg + 2]);
if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3]) if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3])
error->all(FLERR, "Illegal fix deform variable name {}", arg[iarg + 3]); error->all(FLERR, "Illegal fix {} variable name {}", style, arg[iarg + 3]);
delete[] set[index].hstr; delete[] set[index].hstr;
delete[] set[index].hratestr; delete[] set[index].hratestr;
set[index].hstr = utils::strdup(&arg[iarg + 2][2]); set[index].hstr = utils::strdup(&arg[iarg + 2][2]);
@ -210,7 +210,7 @@ irregular(nullptr), set(nullptr)
if (iarg + nskip > narg) if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error); utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error);
iarg += nskip; iarg += nskip;
} else error->all(FLERR, "Illegal fix deform command argument: {}", arg[iarg + 1]); } else error->all(FLERR, "Illegal fix {} command argument: {}", style, arg[iarg + 1]);
} else if (child_parameters.find(arg[iarg]) != child_parameters.end()) { } else if (child_parameters.find(arg[iarg]) != child_parameters.end()) {
if (child_styles.find(arg[iarg + 1]) != child_styles.end()) { if (child_styles.find(arg[iarg + 1]) != child_styles.end()) {
nskip = child_styles[arg[iarg + 1]]; nskip = child_styles[arg[iarg + 1]];
@ -247,17 +247,17 @@ irregular(nullptr), set(nullptr)
for (int i = 0; i < 3; i++) for (int i = 0; i < 3; i++)
if (set[i].style && (domain->boundary[i][0] >= 2 || domain->boundary[i][1] >= 2)) if (set[i].style && (domain->boundary[i][0] >= 2 || domain->boundary[i][1] >= 2))
error->all(FLERR, "Cannot use fix deform on a shrink-wrapped boundary"); error->all(FLERR, "Cannot use fix {} on a shrink-wrapped boundary", style);
// no tilt deformation on shrink-wrapped 2nd dim // no tilt deformation on shrink-wrapped 2nd dim
// b/c shrink wrap will change tilt factor in domain::reset_box() // b/c shrink wrap will change tilt factor in domain::reset_box()
if (set[3].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2)) if (set[3].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR, "Cannot use fix deform tilt on a shrink-wrapped 2nd dim"); error->all(FLERR, "Cannot use fix {} tilt on a shrink-wrapped 2nd dim", style);
if (set[4].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2)) if (set[4].style && (domain->boundary[2][0] >= 2 || domain->boundary[2][1] >= 2))
error->all(FLERR, "Cannot use fix deform tilt on a shrink-wrapped 2nd dim"); error->all(FLERR, "Cannot use fix {} tilt on a shrink-wrapped 2nd dim", style);
if (set[5].style && (domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2)) if (set[5].style && (domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2))
error->all(FLERR, "Cannot use fix deform tilt on a shrink-wrapped 2nd dim"); error->all(FLERR, "Cannot use fix {} tilt on a shrink-wrapped 2nd dim", style);
// apply scaling to FINAL,DELTA,VEL,WIGGLE since they have dist/vel units // apply scaling to FINAL,DELTA,VEL,WIGGLE since they have dist/vel units
@ -312,7 +312,7 @@ irregular(nullptr), set(nullptr)
// Cannot use VOLUME option without at least one deformed dimension // Cannot use VOLUME option without at least one deformed dimension
if (set[other1].style == NONE || set[other1].style == VOLUME) if (set[other1].style == NONE || set[other1].style == VOLUME)
if (set[other2].style == NONE || set[other2].style == VOLUME) if (set[other2].style == NONE || set[other2].style == VOLUME)
error->all(FLERR, "Fix deform volume setting is invalid"); error->all(FLERR, "Fix {} volume setting is invalid", style);
if (set[other1].style == NONE) { if (set[other1].style == NONE) {
set[i].substyle = ONE_FROM_ONE; set[i].substyle = ONE_FROM_ONE;
@ -435,14 +435,14 @@ void FixDeform::init()
if (set[i].style != VARIABLE) continue; if (set[i].style != VARIABLE) continue;
set[i].hvar = input->variable->find(set[i].hstr); set[i].hvar = input->variable->find(set[i].hstr);
if (set[i].hvar < 0) if (set[i].hvar < 0)
error->all(FLERR, "Variable name {} for fix deform does not exist", set[i].hstr); error->all(FLERR, "Variable name {} for fix {} does not exist", set[i].hstr, style);
if (!input->variable->equalstyle(set[i].hvar)) if (!input->variable->equalstyle(set[i].hvar))
error->all(FLERR, "Variable {} for fix deform is invalid style", set[i].hstr); error->all(FLERR, "Variable {} for fix {} is invalid style", set[i].hstr, style);
set[i].hratevar = input->variable->find(set[i].hratestr); set[i].hratevar = input->variable->find(set[i].hratestr);
if (set[i].hratevar < 0) if (set[i].hratevar < 0)
error->all(FLERR, "Variable name {} for fix deform does not exist", set[i].hratestr); error->all(FLERR, "Variable name {} for fix {} does not exist", set[i].hratestr, style);
if (!input->variable->equalstyle(set[i].hratevar)) if (!input->variable->equalstyle(set[i].hratevar))
error->all(FLERR, "Variable {} for fix deform is invalid style", set[i].hratestr); error->all(FLERR, "Variable {} for fix {} is invalid style", set[i].hratestr, style);
} }
// set start/stop values for box size and shape // set start/stop values for box size and shape
@ -480,7 +480,7 @@ void FixDeform::init()
set[i].lo_stop = set[i].lo_start - shift; set[i].lo_stop = set[i].lo_start - shift;
set[i].hi_stop = set[i].hi_start + shift; set[i].hi_stop = set[i].hi_start + shift;
if (set[i].hi_stop <= set[i].lo_stop) if (set[i].hi_stop <= set[i].lo_stop)
error->all(FLERR, "Final box dimension due to fix deform is < 0.0"); error->all(FLERR, "Final box dimension due to fix {} is < 0.0", style);
} else if (set[i].style == TRATE) { } else if (set[i].style == TRATE) {
double shift = 0.5 * ((set[i].hi_start - set[i].lo_start) * exp(set[i].rate * delt)); double shift = 0.5 * ((set[i].hi_start - set[i].lo_start) * exp(set[i].rate * delt));
set[i].lo_stop = 0.5 * (set[i].lo_start + set[i].hi_start) - shift; set[i].lo_stop = 0.5 * (set[i].lo_start + set[i].hi_start) - shift;
@ -556,7 +556,7 @@ void FixDeform::init()
for (int i = 3; i < 6; i++) for (int i = 3; i < 6; i++)
if (set[i].style == TRATE && set[i].tilt_start == 0.0) if (set[i].style == TRATE && set[i].tilt_start == 0.0)
error->all(FLERR, "Cannot use fix deform trate on a box with zero tilt"); error->all(FLERR, "Cannot use fix {} trate on a box with zero tilt", style);
// if yz changes and will cause box flip, then xy cannot be changing // if yz changes and will cause box flip, then xy cannot be changing
// yz = [3], xy = [5] // yz = [3], xy = [5]
@ -571,7 +571,7 @@ void FixDeform::init()
int flag = 0; int flag = 0;
double lo,hi; double lo,hi;
if (flipflag && set[3].style == VARIABLE) if (flipflag && set[3].style == VARIABLE)
error->all(FLERR, "Fix deform cannot use yz variable with xy"); error->all(FLERR, "Fix {} cannot use yz variable with xy", style);
if (set[3].style == WIGGLE) { if (set[3].style == WIGGLE) {
lo = set[3].tilt_min; lo = set[3].tilt_min;
hi = set[3].tilt_max; hi = set[3].tilt_max;
@ -584,7 +584,7 @@ void FixDeform::init()
hi / (set[1].hi_stop - set[1].lo_stop) > 0.5) flag = 1; hi / (set[1].hi_stop - set[1].lo_stop) > 0.5) flag = 1;
} }
if (flag) if (flag)
error->all(FLERR, "Fix deform is changing yz too much with xy"); error->all(FLERR, "Fix {} is changing yz too much with xy", style);
} }
} }
@ -989,14 +989,15 @@ void FixDeform::restart(char *buf)
samestyle = 0; samestyle = 0;
} }
if (!samestyle) if (!samestyle)
error->all(FLERR, "Fix deform settings not consistent with restart"); error->all(FLERR, "Fix {} settings not consistent with restart", style);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void FixDeform::options(int narg, char **arg) void FixDeform::options(int narg, char **arg)
{ {
if (narg < 0) error->all(FLERR, "Illegal fix deform command"); const std::string thiscmd = fmt::format("fix {}", style);
if (narg < 0) utils::missing_cmd_args(FLERR, thiscmd, error);
remapflag = Domain::X_REMAP; remapflag = Domain::X_REMAP;
scaleflag = 1; scaleflag = 1;
@ -1006,26 +1007,30 @@ void FixDeform::options(int narg, char **arg)
std::unordered_map<std::string, int> child_options; std::unordered_map<std::string, int> child_options;
int nskip; int nskip;
if (utils::strmatch(style, "pressure$")) if (utils::strmatch(style, "^deform/pressure")) {
child_options.insert({{"couple", 2}, {"max/rate", 2}, {"normalize/pressure", 2}, {"vol/balance/p", 2}}); child_options.insert({{"couple", 2},
{"max/rate", 2},
{"normalize/pressure", 2},
{"vol/balance/p", 2}});
}
int iarg = 0; int iarg = 0;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "remap") == 0) { if (strcmp(arg[iarg], "remap") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform remap", error); if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, thiscmd + " remap", error);
if (strcmp(arg[iarg + 1], "x") == 0) remapflag = Domain::X_REMAP; if (strcmp(arg[iarg + 1], "x") == 0) remapflag = Domain::X_REMAP;
else if (strcmp(arg[iarg + 1], "v") == 0) remapflag = Domain::V_REMAP; else if (strcmp(arg[iarg + 1], "v") == 0) remapflag = Domain::V_REMAP;
else if (strcmp(arg[iarg + 1], "none") == 0) remapflag = Domain::NO_REMAP; else if (strcmp(arg[iarg + 1], "none") == 0) remapflag = Domain::NO_REMAP;
else error->all(FLERR, "Illegal fix deform remap command: {}", arg[iarg + 1]); else error->all(FLERR, "Illegal fix {} remap command: {}", style, arg[iarg + 1]);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "units") == 0) { } else if (strcmp(arg[iarg], "units") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform units", error); if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, thiscmd + " units", error);
if (strcmp(arg[iarg + 1], "box") == 0) scaleflag = 0; if (strcmp(arg[iarg + 1], "box") == 0) scaleflag = 0;
else if (strcmp(arg[iarg + 1], "lattice") == 0) scaleflag = 1; else if (strcmp(arg[iarg + 1], "lattice") == 0) scaleflag = 1;
else error->all(FLERR, "Illegal fix deform units command: {}", arg[iarg + 1]); else error->all(FLERR, "Illegal fix {} units command: {}", style, arg[iarg + 1]);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "flip") == 0) { } else if (strcmp(arg[iarg], "flip") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform flip", error); if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, thiscmd + " flip", error);
flipflag = utils::logical(FLERR, arg[iarg + 1], false, lmp); flipflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (child_options.find(arg[iarg]) != child_options.end()) { } else if (child_options.find(arg[iarg]) != child_options.end()) {
@ -1033,7 +1038,7 @@ void FixDeform::options(int narg, char **arg)
if (iarg + nskip > narg) if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg]), error); utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg]), error);
iarg += nskip; iarg += nskip;
} else error->all(FLERR, "Illegal fix deform command: {}", arg[iarg]); } else error->all(FLERR, "Unknown fix {} keyword: {}", style, arg[iarg]);
} }
} }