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Merge branch 'develop' into type-labels

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# Conflicts:
#	doc/src/dihedral_coeff.rst
This commit is contained in:
Axel Kohlmeyer
2022-09-01 21:09:04 -04:00
parent 4b842d52e6 8315f9996b
commit 9b41d28947
308 changed files with 246137 additions and 7660 deletions
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68
src/input.cpp
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@ -897,7 +897,7 @@ int Input::execute_command()
void Input::clear()
{
if (narg > 0) error->all(FLERR,"Illegal clear command");
if (narg > 0) error->all(FLERR,"Illegal clear command: unexpected arguments but found {}", narg);
lmp->destroy();
lmp->create();
lmp->post_create();
@ -907,7 +907,7 @@ void Input::clear()
void Input::echo()
{
if (narg != 1) error->all(FLERR,"Illegal echo command");
if (narg != 1) error->all(FLERR,"Illegal echo command: expected 1 argument but found {}", narg);
if (strcmp(arg[0],"none") == 0) {
echo_screen = 0;
@ -921,14 +921,14 @@ void Input::echo()
} else if (strcmp(arg[0],"both") == 0) {
echo_screen = 1;
echo_log = 1;
} else error->all(FLERR,"Illegal echo command");
} else error->all(FLERR,"Unknown echo keyword: {}", arg[0]);
}
/* ---------------------------------------------------------------------- */
void Input::ifthenelse()
{
if (narg < 3) error->all(FLERR,"Illegal if command");
if (narg < 3) utils::missing_cmd_args(FLERR, "if", error);
// substitute for variables in Boolean expression for "if"
// in case expression was enclosed in quotes
@ -945,7 +945,7 @@ void Input::ifthenelse()
// bound "then" commands
if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command");
if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command: expected \"then\" but found \"{}\"", arg[1]);
int first = 2;
int iarg = first;
@ -960,13 +960,13 @@ void Input::ifthenelse()
if (btest != 0.0) {
int ncommands = last-first + 1;
if (ncommands <= 0) error->all(FLERR,"Illegal if command");
if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if then", error);
auto commands = new char*[ncommands];
ncommands = 0;
for (int i = first; i <= last; i++) {
n = strlen(arg[i]) + 1;
if (n == 1) error->all(FLERR,"Illegal if command");
if (n == 1) error->all(FLERR,"Illegal if then command: execute command is empty");
commands[ncommands] = new char[n];
strcpy(commands[ncommands],arg[i]);
ncommands++;
@ -991,7 +991,7 @@ void Input::ifthenelse()
// bound and execute "elif" or "else" commands
while (iarg != narg) {
if (iarg+2 > narg) error->all(FLERR,"Illegal if command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "if then", error);
if (strcmp(arg[iarg],"elif") == 0) {
n = strlen(arg[iarg+1]) + 1;
if (n > maxline) reallocate(line,maxline,n);
@ -1013,13 +1013,13 @@ void Input::ifthenelse()
if (btest == 0.0) continue;
int ncommands = last-first + 1;
if (ncommands <= 0) error->all(FLERR,"Illegal if command");
if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if elif/else", error);
auto commands = new char*[ncommands];
ncommands = 0;
for (int i = first; i <= last; i++) {
n = strlen(arg[i]) + 1;
if (n == 1) error->all(FLERR,"Illegal if command");
if (n == 1) error->all(FLERR,"Illegal if elif/else command: execute command is empty");
commands[ncommands] = new char[n];
strcpy(commands[ncommands],arg[i]);
ncommands++;
@ -1075,7 +1075,7 @@ void Input::include()
void Input::jump()
{
if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command");
if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command: expected 1 or 2 argument(s) but found {}", narg);
if (jump_skip) {
jump_skip = 0;
@ -1106,7 +1106,7 @@ void Input::jump()
void Input::label()
{
if (narg != 1) error->all(FLERR,"Illegal label command");
if (narg != 1) error->all(FLERR,"Illegal label command: expected 1 argument but found {}", narg);
if (label_active && strcmp(labelstr,arg[0]) == 0) label_active = 0;
}
@ -1114,12 +1114,12 @@ void Input::label()
void Input::log()
{
if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command");
if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command: expected 1 or 2 argument(s) but found {}", narg);
int appendflag = 0;
if (narg == 2) {
if (strcmp(arg[1],"append") == 0) appendflag = 1;
else error->all(FLERR,"Illegal log command");
else error->all(FLERR,"Unknown log keyword: {}", arg[1]);
}
if (me == 0) {
@ -1149,7 +1149,7 @@ void Input::next_command()
void Input::partition()
{
if (narg < 3) error->all(FLERR,"Illegal partition command");
if (narg < 3) utils::missing_cmd_args(FLERR, "partition", error);
int ilo,ihi;
int yesflag = utils::logical(FLERR,arg[0],false,lmp);
@ -1175,7 +1175,7 @@ void Input::partition()
void Input::print()
{
if (narg < 1) error->all(FLERR,"Illegal print command");
if (narg < 1) utils::missing_cmd_args(FLERR, "print", error);
// copy 1st arg back into line (copy is being used)
// check maxline since arg[0] could have been expanded by variables
@ -1195,7 +1195,7 @@ void Input::print()
int iarg = 1;
while (iarg < narg) {
if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
if (iarg+2 > narg) error->all(FLERR,"Illegal print {} command: missing argument(s)", arg[iarg]);
if (me == 0) {
if (fp != nullptr) fclose(fp);
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
@ -1205,14 +1205,14 @@ void Input::print()
}
iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print screen", error);
screenflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"universe") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print universe", error);
universeflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else error->all(FLERR,"Illegal print command");
} else error->all(FLERR,"Unknown print keyword: {}", arg[iarg]);
}
if (me == 0) {
@ -1242,7 +1242,7 @@ void Input::quit()
{
if (narg == 0) error->done(0); // 1 would be fully backwards compatible
if (narg == 1) error->done(utils::inumeric(FLERR,arg[0],false,lmp));
error->all(FLERR,"Illegal quit command");
error->all(FLERR,"Illegal quit command: expected 0 or 1 argument but found {}", narg);
}
/* ---------------------------------------------------------------------- */
@ -1251,10 +1251,10 @@ void Input::shell()
{
int rv,err;
if (narg < 1) error->all(FLERR,"Illegal shell command");
if (narg < 1) utils::missing_cmd_args(FLERR, "shell", error);
if (strcmp(arg[0],"cd") == 0) {
if (narg != 2) error->all(FLERR,"Illegal shell cd command");
if (narg != 2) error->all(FLERR,"Illegal shell command: expected 2 argument but found {}", narg);
rv = (platform::chdir(arg[1]) < 0) ? errno : 0;
MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
errno = err;
@ -1262,7 +1262,7 @@ void Input::shell()
error->warning(FLERR, "Shell command 'cd {}' failed with error '{}'", arg[1], utils::getsyserror());
}
} else if (strcmp(arg[0],"mkdir") == 0) {
if (narg < 2) error->all(FLERR,"Illegal shell mkdir command");
if (narg < 2) utils::missing_cmd_args(FLERR, "shell mkdir", error);
if (me == 0) {
for (int i = 1; i < narg; i++) {
rv = (platform::mkdir(arg[i]) < 0) ? errno : 0;
@ -1272,7 +1272,7 @@ void Input::shell()
}
}
} else if (strcmp(arg[0],"mv") == 0) {
if (narg != 3) error->all(FLERR,"Illegal shell mv command");
if (narg != 3) error->all(FLERR,"Illegal shell command: expected 3 argument but found {}", narg);
if (me == 0) {
if (platform::path_is_directory(arg[2])) {
if (system(fmt::format("mv {} {}", arg[1], arg[2]).c_str()))
@ -1285,7 +1285,7 @@ void Input::shell()
}
}
} else if (strcmp(arg[0],"rm") == 0) {
if (narg < 2) error->all(FLERR,"Illegal shell rm command");
if (narg < 2) utils::missing_cmd_args(FLERR, "shell rm", error);
if (me == 0) {
int i = 1;
bool warn = true;
@ -1301,7 +1301,7 @@ void Input::shell()
}
}
} else if (strcmp(arg[0],"rmdir") == 0) {
if (narg < 2) error->all(FLERR,"Illegal shell rmdir command");
if (narg < 2) utils::missing_cmd_args(FLERR, "shell rmdir", error);
if (me == 0) {
for (int i = 1; i < narg; i++) {
if (platform::rmdir(arg[i]) < 0)
@ -1310,7 +1310,7 @@ void Input::shell()
}
}
} else if (strcmp(arg[0],"putenv") == 0) {
if (narg < 2) error->all(FLERR,"Illegal shell putenv command");
if (narg < 2) utils::missing_cmd_args(FLERR, "shell putenv", error);
for (int i = 1; i < narg; i++) {
rv = 0;
if (arg[i]) rv = platform::putenv(arg[i]);
@ -1390,7 +1390,7 @@ void Input::atom_modify()
void Input::atom_style()
{
if (narg < 1) error->all(FLERR,"Illegal atom_style command");
if (narg < 1) utils::missing_cmd_args(FLERR, "atom_style", error);
if (domain->box_exist)
error->all(FLERR,"Atom_style command after simulation box is defined");
atom->create_avec(arg[0],narg-1,&arg[1],1);
@ -1531,12 +1531,12 @@ void Input::dihedral_style()
void Input::dimension()
{
if (narg != 1) error->all(FLERR,"Illegal dimension command");
if (narg != 1) error->all(FLERR,"Illegal dimension command: expected 1 argument but found {}", narg);
if (domain->box_exist)
error->all(FLERR,"Dimension command after simulation box is defined");
domain->dimension = utils::inumeric(FLERR,arg[0],false,lmp);
if (domain->dimension != 2 && domain->dimension != 3)
error->all(FLERR,"Illegal dimension command");
error->all(FLERR, "Invalid dimension argument: {}", arg[0]);
// must reset default extra_dof of all computes
// since some were created before dimension command is encountered
@ -1645,7 +1645,7 @@ void Input::lattice()
void Input::mass()
{
if (narg != 2) error->all(FLERR,"Illegal mass command");
if (narg != 2) error->all(FLERR,"Illegal mass command: expected 2 arguments but found {}", narg);
if (domain->box_exist == 0)
error->all(FLERR,"Mass command before simulation box is defined");
atom->set_mass(FLERR,narg,arg);
@ -1810,7 +1810,7 @@ void Input::pair_modify()
void Input::pair_style()
{
if (narg < 1) error->all(FLERR,"Illegal pair_style command");
if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style", error);
if (force->pair) {
std::string style = arg[0];
int match = 0;
@ -2027,7 +2027,7 @@ void Input::unfix()
void Input::units()
{
if (narg != 1) error->all(FLERR,"Illegal units command");
if (narg != 1) error->all(FLERR,"Illegal units command: expected 1 argument but found {}", narg);
if (domain->box_exist)
error->all(FLERR,"Units command after simulation box is defined");
update->set_units(arg[0]);