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Merge branch 'lammps:master' into type-labels

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This commit is contained in:
Jacob Gissinger
2021-09-30 09:44:18 -04:00
committed by GitHub
parent f7bd07b3e6 4d84ceb822
commit 67ae6eb7b6
1396 changed files with 36153 additions and 25022 deletions
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55
src/input.cpp
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@ -39,7 +39,7 @@
#include "output.h"
#include "pair.h"
#include "special.h"
#include "style_command.h"
#include "style_command.h" // IWYU pragma: keep
#include "thermo.h"
#include "timer.h"
#include "universe.h"
@ -47,7 +47,7 @@
#include "variable.h"
#include <cstring>
#include <errno.h>
#include <cerrno>
#include <cctype>
#include <sys/stat.h>
#include <unistd.h>
@ -127,7 +127,7 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
#define COMMAND_CLASS
#define CommandStyle(key,Class) \
(*command_map)[#key] = &command_creator<Class>;
#include "style_command.h"
#include "style_command.h" // IWYU pragma: keep
#undef CommandStyle
#undef COMMAND_CLASS
@ -615,8 +615,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
}
if (value == nullptr)
error->one(FLERR,"Substitution for illegal "
"variable {}",var);
error->one(FLERR,"Substitution for illegal variable {}",var);
// check if storage in str2 needs to be expanded
// re-initialize ptr and ptr2 to the point beyond the variable.
@ -1106,19 +1105,14 @@ void Input::partition()
{
if (narg < 3) error->all(FLERR,"Illegal partition command");
int yesflag = 0;
if (strcmp(arg[0],"yes") == 0) yesflag = 1;
else if (strcmp(arg[0],"no") == 0) yesflag = 0;
else error->all(FLERR,"Illegal partition command");
int ilo,ihi;
int yesflag = utils::logical(FLERR,arg[0],false,lmp);
utils::bounds(FLERR,arg[1],1,universe->nworlds,ilo,ihi,error);
// new command starts at the 3rd argument,
// which must not be another partition command
if (strcmp(arg[2],"partition") == 0)
error->all(FLERR,"Illegal partition command");
if (strcmp(arg[2],"partition") == 0) error->all(FLERR,"Illegal partition command");
char *cmd = strstr(line,arg[2]);
@ -1161,21 +1155,16 @@ void Input::print()
if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
else fp = fopen(arg[iarg+1],"a");
if (fp == nullptr)
error->one(FLERR,"Cannot open print file {}: {}",
arg[iarg+1], utils::getsyserror());
error->one(FLERR,"Cannot open print file {}: {}", arg[iarg+1], utils::getsyserror());
}
iarg += 2;
} else if (strcmp(arg[iarg],"screen") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
if (strcmp(arg[iarg+1],"yes") == 0) screenflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) screenflag = 0;
else error->all(FLERR,"Illegal print command");
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 (strcmp(arg[iarg+1],"yes") == 0) universeflag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) universeflag = 0;
else error->all(FLERR,"Illegal print command");
universeflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else error->all(FLERR,"Illegal print command");
}
@ -1294,7 +1283,7 @@ void Input::shell()
#else
if (arg[i]) {
std::string vardef(arg[i]);
auto found = vardef.find_first_of("=");
auto found = vardef.find_first_of('=');
if (found == std::string::npos) {
rv = setenv(vardef.c_str(),"",1);
} else {
@ -1703,16 +1692,10 @@ void Input::newton()
int newton_pair=1,newton_bond=1;
if (narg == 1) {
if (strcmp(arg[0],"off") == 0) newton_pair = newton_bond = 0;
else if (strcmp(arg[0],"on") == 0) newton_pair = newton_bond = 1;
else error->all(FLERR,"Illegal newton command");
newton_pair = newton_bond = utils::logical(FLERR,arg[0],false,lmp);
} else if (narg == 2) {
if (strcmp(arg[0],"off") == 0) newton_pair = 0;
else if (strcmp(arg[0],"on") == 0) newton_pair= 1;
else error->all(FLERR,"Illegal newton command");
if (strcmp(arg[1],"off") == 0) newton_bond = 0;
else if (strcmp(arg[1],"on") == 0) newton_bond = 1;
else error->all(FLERR,"Illegal newton command");
newton_pair = utils::logical(FLERR,arg[0],false,lmp);
newton_bond = utils::logical(FLERR,arg[1],false,lmp);
} else error->all(FLERR,"Illegal newton command");
force->newton_pair = newton_pair;
@ -1932,11 +1915,13 @@ void Input::suffix()
{
if (narg < 1) error->all(FLERR,"Illegal suffix command");
if (strcmp(arg[0],"off") == 0) lmp->suffix_enable = 0;
else if (strcmp(arg[0],"on") == 0) {
if (!lmp->suffix)
error->all(FLERR,"May only enable suffixes after defining one");
const std::string firstarg = arg[0];
if ((firstarg == "off") || (firstarg == "no") || (firstarg == "false")) {
lmp->suffix_enable = 0;
} else if ((firstarg == "on") || (firstarg == "yes") || (firstarg == "true")) {
lmp->suffix_enable = 1;
if (!lmp->suffix) error->all(FLERR,"May only enable suffixes after defining one");
} else {
lmp->suffix_enable = 1;
@ -1944,7 +1929,7 @@ void Input::suffix()
delete[] lmp->suffix2;
lmp->suffix = lmp->suffix2 = nullptr;
if (strcmp(arg[0],"hybrid") == 0) {
if (firstarg == "hybrid") {
if (narg != 3) error->all(FLERR,"Illegal suffix command");
lmp->suffix = utils::strdup(arg[1]);
lmp->suffix2 = utils::strdup(arg[2]);