ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Revamping arg parsing in child class, updates to doc pages

Browse Source
This commit is contained in:
jtclemm
2024-02-02 17:10:35 -07:00
parent e649c0e070
commit 1afb9e9dcb
4 changed files with 99 additions and 47 deletions
Download Patch File Download Diff File Expand all files Collapse all files

76
src/EXTRA-FIX/fix_deform_pressure.cpp
View File

@ -36,6 +36,7 @@
#include <cmath>
#include <cstring>
#include <unordered_map>
using namespace LAMMPS_NS;
using namespace FixConst;
@ -56,9 +57,10 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
// parse child-specific arguments
int index;
int iarg = 4;
while (iarg < narg) {
int index, iarg;
int i = 0;
while (i < leftover_iarg.size()) {
iarg = leftover_iarg[i];
if (strcmp(arg[iarg], "x") == 0 ||
strcmp(arg[iarg], "y") == 0 ||
strcmp(arg[iarg], "z") == 0) {
@ -78,7 +80,7 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
set_extra[index].pvar_flag = 1;
}
set_extra[index].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4;
i += 4;
} else if (strcmp(arg[iarg + 1], "pressure/mean") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure pressure/mean", error);
set[index].style = PMEAN;
@ -89,7 +91,7 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
set_extra[index].pvar_flag = 1;
}
set_extra[index].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4;
i += 4;
} else error->all(FLERR, "Illegal fix deform/pressure command argument: {}", arg[iarg + 1]);
} else if (strcmp(arg[iarg], "xy") == 0 ||
@ -111,12 +113,12 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
set_extra[index].pvar_flag = 1;
}
set_extra[index].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4;
i += 4;
} else error->all(FLERR, "Illegal fix deform/pressure command: {}", arg[iarg + 1]);
} else if (strcmp(arg[iarg], "box") == 0) {
if (strcmp(arg[iarg + 1], "volume") == 0) {
set_box.style = VOLUME;
iarg += 2;
i += 2;
} else if (strcmp(arg[iarg + 1], "pressure") == 0) {
if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure pressure", error);
set_box.style = PRESSURE;
@ -127,14 +129,16 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
set_extra[6].pvar_flag = 1;
}
set_extra[6].pgain = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4;
i += 4;
} else error->all(FLERR, "Illegal fix deform/pressure command argument: {}", arg[iarg + 1]);
} else break;
}
// read options from end of input line
// shift arguments before reading
options(narg - iarg, &arg[iarg]);
iarg = iarg_options_start;
options(i, narg - iarg, &arg[iarg]);
// repeat: setup dimflags used by other classes to check for volume-change conflicts
@ -172,6 +176,42 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
if (set[5].style && (domain->boundary[1][0] >= 2 || domain->boundary[1][1] >= 2))
error->all(FLERR, "Cannot use fix deform/pressure tilt on a shrink-wrapped 2nd dim");
// for VOLUME, setup links to other dims
// fixed, dynamic1, dynamic2
for (int i = 0; i < 3; i++) {
if (set[i].style != VOLUME) continue;
int other1 = (i + 1) % 3;
int other2 = (i + 2) % 3;
// Cannot use VOLUME option without at least one deformed dimension
if (set[other1].style == NONE || set[other1].style == VOLUME)
if (set[other2].style == NONE || set[other2].style == VOLUME)
error->all(FLERR, "Fix {} volume setting is invalid", style);
if (set[other1].style == NONE) {
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == NONE) {
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else if (set[other1].style == VOLUME) {
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == VOLUME) {
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else {
set[i].substyle = ONE_FROM_TWO;
set[i].dynamic1 = other1;
set[i].dynamic2 = other2;
}
}
// repeat: set varflag
for (int i = 0; i < 7; i++)
@ -221,6 +261,7 @@ FixDeformPressure::FixDeformPressure(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR, "Must specify deformation style for at least one coupled dimension");
// Copy or compare data for each coupled dimension
for (int i = 0; i < 3; i++) {
if (coupled_indices[i]) {
// Copy coupling information if dimension style is undefined
@ -814,17 +855,16 @@ void FixDeformPressure::restart(char *buf)
/* ---------------------------------------------------------------------- */
void FixDeformPressure::options(int narg, char **arg)
void FixDeformPressure::options(int i, int narg, char **arg)
{
if (narg < 0) error->all(FLERR, "Illegal fix deform/pressure command");
pcouple = NOCOUPLE;
max_h_rate = 0.0;
vol_balance_flag = 0;
normalize_pressure_flag = 0;
int iarg = 0;
while (iarg < narg) {
int iarg, nskip;
while (i < leftover_iarg.size()) {
iarg = leftover_iarg[i];
if (strcmp(arg[iarg], "couple") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure couple", error);
if (strcmp(arg[iarg + 1], "xyz") == 0) pcouple = XYZ;
@ -833,21 +873,21 @@ void FixDeformPressure::options(int narg, char **arg)
else if (strcmp(arg[iarg + 1], "xz") == 0) pcouple = XZ;
else if (strcmp(arg[iarg + 1], "none") == 0) pcouple = NOCOUPLE;
else error->all(FLERR, "Illegal fix deform/pressure couple command: {}", arg[iarg + 1]);
iarg += 2;
i += 2;
} else if (strcmp(arg[iarg], "max/rate") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure max/rate", error);
max_h_rate = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if (max_h_rate <= 0.0)
error->all(FLERR, "Maximum strain rate must be a positive, non-zero value");
iarg += 2;
i += 2;
} else if (strcmp(arg[iarg], "normalize/pressure") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure normalize/pressure", error);
normalize_pressure_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
i += 2;
} else if (strcmp(arg[iarg], "vol/balance/p") == 0) {
if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "fix deform/pressure vol/balance/p", error);
vol_balance_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
iarg += 2;
i += 2;
} else error->all(FLERR, "Illegal fix deform/pressure command: {}", arg[iarg]);
}
}

2
src/EXTRA-FIX/fix_deform_pressure.h
View File

@ -60,7 +60,7 @@ class FixDeformPressure : public FixDeform {
SetExtra *set_extra;
Set set_box;
void options(int, char **);
void options(int, int, char **);
void apply_volume() override;
void apply_pressure();
void apply_box();

65
src/fix_deform.cpp
View File

@ -36,6 +36,7 @@
#include <cstring>
#include <unordered_map>
#include <unordered_set>
#include <vector>
using namespace LAMMPS_NS;
using namespace FixConst;
@ -147,6 +148,7 @@ irregular(nullptr), set(nullptr)
nskip = child_styles[arg[iarg + 1]];
if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error);
for (int i = 0; i < nskip; i++) leftover_iarg.push_back(iarg + i);
iarg += nskip;
} else error->all(FLERR, "Illegal fix {} command argument: {}", style, arg[iarg + 1]);
@ -209,6 +211,7 @@ irregular(nullptr), set(nullptr)
nskip = child_styles[arg[iarg + 1]];
if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error);
for (int i = 0; i < nskip; i++) leftover_iarg.push_back(iarg + i);
iarg += nskip;
} else error->all(FLERR, "Illegal fix {} command argument: {}", style, arg[iarg + 1]);
} else if (child_parameters.find(arg[iarg]) != child_parameters.end()) {
@ -216,6 +219,7 @@ irregular(nullptr), set(nullptr)
nskip = child_styles[arg[iarg + 1]];
if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg + 1]), error);
for (int i = 0; i < nskip; i++) leftover_iarg.push_back(iarg + i);
iarg += nskip;
} error->all(FLERR, "Illegal fix {} command argument: {}", style, arg[iarg + 1]);
} else break;
@ -223,6 +227,7 @@ irregular(nullptr), set(nullptr)
// read options from end of input line
iarg_options_start = iarg;
options(narg - iarg, &arg[iarg]);
// no x remap effectively moves atoms within box, so set restart_pbc
@ -303,37 +308,40 @@ irregular(nullptr), set(nullptr)
// for VOLUME, setup links to other dims
// fixed, dynamic1, dynamic2
// only check for parent, otherwise child will check
for (int i = 0; i < 3; i++) {
if (set[i].style != VOLUME) continue;
int other1 = (i + 1) % 3;
int other2 = (i + 2) % 3;
if (strcmp(style, "deform") == 0) {
for (int i = 0; i < 3; i++) {
if (set[i].style != VOLUME) continue;
int other1 = (i + 1) % 3;
int other2 = (i + 2) % 3;
// Cannot use VOLUME option without at least one deformed dimension
if (set[other1].style == NONE || set[other1].style == VOLUME)
if (set[other2].style == NONE || set[other2].style == VOLUME)
error->all(FLERR, "Fix {} volume setting is invalid", style);
// Cannot use VOLUME option without at least one deformed dimension
if (set[other1].style == NONE || set[other1].style == VOLUME)
if (set[other2].style == NONE || set[other2].style == VOLUME)
error->all(FLERR, "Fix {} volume setting is invalid", style);
if (set[other1].style == NONE) {
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == NONE) {
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else if (set[other1].style == VOLUME) {
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == VOLUME) {
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else {
set[i].substyle = ONE_FROM_TWO;
set[i].dynamic1 = other1;
set[i].dynamic2 = other2;
if (set[other1].style == NONE) {
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == NONE) {
set[i].substyle = ONE_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else if (set[other1].style == VOLUME) {
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other1;
set[i].dynamic1 = other2;
} else if (set[other2].style == VOLUME) {
set[i].substyle = TWO_FROM_ONE;
set[i].fixed = other2;
set[i].dynamic1 = other1;
} else {
set[i].substyle = ONE_FROM_TWO;
set[i].dynamic1 = other1;
set[i].dynamic2 = other2;
}
}
}
@ -1037,6 +1045,7 @@ void FixDeform::options(int narg, char **arg)
nskip = child_options[arg[iarg]];
if (iarg + nskip > narg)
utils::missing_cmd_args(FLERR, fmt::format("fix {} {}", style, arg[iarg]), error);
for (int i = 0; i < nskip; i++) leftover_iarg.push_back(iarg + i);
iarg += nskip;
} else error->all(FLERR, "Unknown fix {} keyword: {}", style, arg[iarg]);
}

3
src/fix_deform.h
View File

@ -68,6 +68,9 @@ class FixDeform : public Fix {
};
Set *set;
std::vector<int> leftover_iarg;
int iarg_options_start;
void options(int, char **);
void virtual apply_volume();
void apply_strain();