Merge branch 'master' into symbolic-atom-constants
This commit is contained in:
Axel Kohlmeyer
@ -96,15 +96,15 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
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MPI_Comm_rank(world,&me);
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maxline = maxcopy = maxwork = 0;
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line = copy = work = NULL;
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line = copy = work = nullptr;
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narg = maxarg = 0;
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arg = NULL;
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arg = nullptr;
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echo_screen = 0;
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echo_log = 1;
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label_active = 0;
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labelstr = NULL;
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labelstr = nullptr;
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jump_skip = 0;
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if (me == 0) {
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@ -112,7 +112,7 @@ Input::Input(LAMMPS *lmp, int argc, char **argv) : Pointers(lmp)
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maxfile = 16;
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infiles = new FILE *[maxfile];
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infiles[0] = infile;
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} else infiles = NULL;
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} else infiles = nullptr;
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variable = new Variable(lmp);
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@ -196,7 +196,7 @@ void Input::file()
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// end of file reached, so break
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// n == 0 if nothing read, else n = line with str terminator
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if (fgets(&line[m],maxline-m,infile) == NULL) {
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if (fgets(&line[m],maxline-m,infile) == nullptr) {
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if (m) n = strlen(line) + 1;
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else n = 0;
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break;
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@ -252,7 +252,7 @@ void Input::file()
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// if no command, skip to next line in input script
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parse();
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if (command == NULL) continue;
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if (command == nullptr) continue;
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// if scanning for label, skip command unless it's a label command
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@ -292,7 +292,7 @@ void Input::file(const char *filename)
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error->one(FLERR,"Too many nested levels of input scripts");
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infile = fopen(filename,"r");
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if (infile == NULL)
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if (infile == nullptr)
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error->one(FLERR,fmt::format("Cannot open input script {}: {}",
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filename, utils::getsyserror()));
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@ -317,7 +317,7 @@ void Input::file(const char *filename)
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This function takes the text in *single*, makes a copy, parses that,
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executes the command and returns the name of the command (without the
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arguments). If there was no command in *single* it will return
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``NULL``.
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``nullptr``.
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\endverbatim
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*
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@ -338,14 +338,14 @@ char *Input::one(const std::string &single)
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}
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// parse the line
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// if no command, just return NULL
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// if no command, just return a null pointer
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parse();
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if (command == NULL) return NULL;
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if (command == nullptr) return nullptr;
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// if scanning for label, skip command unless it's a label command
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if (label_active && strcmp(command,"label") != 0) return NULL;
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if (label_active && strcmp(command,"label") != 0) return nullptr;
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// execute the command and return its name
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@ -423,7 +423,7 @@ void Input::parse()
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char *next;
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command = nextword(copy,&next);
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if (command == NULL) return;
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if (command == nullptr) return;
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// point arg[] at each subsequent arg in copy string
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// nextword() inserts string terminators into copy string to delimit args
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@ -450,7 +450,7 @@ void Input::parse()
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treat text between single/double/triple quotes as one arg
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matching quote must be followed by whitespace char if not end of string
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strip quotes from returned word
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return ptr to start of word or NULL if no word in string
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return ptr to start of word or null pointer if no word in string
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also return next = ptr after word
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------------------------------------------------------------------------- */
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@ -461,16 +461,16 @@ char *Input::nextword(char *str, char **next)
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// start = first non-whitespace char
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start = &str[strspn(str," \t\n\v\f\r")];
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if (*start == '\0') return NULL;
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if (*start == '\0') return nullptr;
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// if start is single/double/triple quote:
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// start = first char beyond quote
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// stop = first char of matching quote
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// next = first char beyond matching quote
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// next must be NULL or whitespace
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// next must be null char or whitespace
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// if start is not single/double/triple quote:
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// stop = first whitespace char after start
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// next = char after stop, or stop itself if stop is NULL
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// next = char after stop, or stop itself if stop is null char
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if (strstr(start,"\"\"\"") == start) {
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stop = strstr(&start[3],"\"\"\"");
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@ -492,7 +492,7 @@ char *Input::nextword(char *str, char **next)
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else *next = stop+1;
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}
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// set stop to NULL to terminate word
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// set stop to null char to terminate word
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*stop = '\0';
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return start;
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@ -510,9 +510,9 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
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// use str2 as scratch space to expand str, then copy back to str
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// reallocate str and str2 as necessary
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// do not replace $ inside single/double/triple quotes
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// var = pts at variable name, ended by NULL
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// if $ is followed by '{', trailing '}' becomes NULL
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// else $x becomes x followed by NULL
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// var = pts at variable name, ended by null char
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// if $ is followed by '{', trailing '}' becomes null char
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// else $x becomes x followed by null char
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// beyond = points to text following variable
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int i,n,paren_count;
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@ -593,7 +593,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
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value = variable->retrieve(var);
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}
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if (value == NULL)
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if (value == nullptr)
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error->one(FLERR,fmt::format("Substitution for illegal "
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"variable {}",var));
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@ -950,7 +950,7 @@ void Input::include()
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error->one(FLERR,"Too many nested levels of input scripts");
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infile = fopen(arg[0],"r");
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if (infile == NULL)
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if (infile == nullptr)
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error->one(FLERR,fmt::format("Cannot open input script {}: {}",
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arg[0], utils::getsyserror()));
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@ -984,7 +984,7 @@ void Input::jump()
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else {
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if (infile && infile != stdin) fclose(infile);
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infile = fopen(arg[0],"r");
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if (infile == NULL)
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if (infile == nullptr)
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error->one(FLERR,fmt::format("Cannot open input script {}: {}",
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arg[0], utils::getsyserror()));
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@ -1023,12 +1023,12 @@ void Input::log()
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if (me == 0) {
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if (logfile) fclose(logfile);
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if (strcmp(arg[0],"none") == 0) logfile = NULL;
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if (strcmp(arg[0],"none") == 0) logfile = nullptr;
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else {
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if (appendflag) logfile = fopen(arg[0],"a");
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else logfile = fopen(arg[0],"w");
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if (logfile == NULL)
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if (logfile == nullptr)
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error->one(FLERR,fmt::format("Cannot open logfile {}: {}",
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arg[0], utils::getsyserror()));
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@ -1063,8 +1063,8 @@ void Input::partition()
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strcpy(copy,line);
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char *ptr = strtok(copy," \t\n\r\f");
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ptr = strtok(NULL," \t\n\r\f");
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ptr = strtok(NULL," \t\n\r\f");
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ptr = strtok(nullptr," \t\n\r\f");
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ptr = strtok(nullptr," \t\n\r\f");
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ptr += strlen(ptr) + 1;
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ptr += strspn(ptr," \t\n\r\f");
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@ -1094,7 +1094,7 @@ void Input::print()
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// parse optional args
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FILE *fp = NULL;
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FILE *fp = nullptr;
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int screenflag = 1;
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int universeflag = 0;
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@ -1103,10 +1103,10 @@ void Input::print()
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if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
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if (me == 0) {
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if (fp != NULL) fclose(fp);
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if (fp != nullptr) fclose(fp);
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if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w");
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else fp = fopen(arg[iarg+1],"a");
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if (fp == NULL)
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if (fp == nullptr)
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error->one(FLERR,fmt::format("Cannot open print file {}: {}",
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arg[iarg+1], utils::getsyserror()));
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}
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@ -1237,9 +1237,9 @@ void Input::shell()
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char *ptr = strdup(arg[i]);
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rv = 0;
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#ifdef _WIN32
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if (ptr != NULL) rv = _putenv(ptr);
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if (ptr != nullptr) rv = _putenv(ptr);
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#else
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if (ptr != NULL) rv = putenv(ptr);
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if (ptr != nullptr) rv = putenv(ptr);
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#endif
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rv = (rv < 0) ? errno : 0;
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MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
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@ -1291,7 +1291,7 @@ void Input::angle_coeff()
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{
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if (domain->box_exist == 0)
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error->all(FLERR,"Angle_coeff command before simulation box is defined");
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if (force->angle == NULL)
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if (force->angle == nullptr)
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error->all(FLERR,"Angle_coeff command before angle_style is defined");
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if (atom->avec->angles_allow == 0)
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error->all(FLERR,"Angle_coeff command when no angles allowed");
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@ -1332,7 +1332,7 @@ void Input::bond_coeff()
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{
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if (domain->box_exist == 0)
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error->all(FLERR,"Bond_coeff command before simulation box is defined");
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if (force->bond == NULL)
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if (force->bond == nullptr)
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error->all(FLERR,"Bond_coeff command before bond_style is defined");
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if (atom->avec->bonds_allow == 0)
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error->all(FLERR,"Bond_coeff command when no bonds allowed");
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@ -1356,7 +1356,7 @@ void Input::bond_write()
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{
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if (atom->avec->bonds_allow == 0)
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error->all(FLERR,"Bond_write command when no bonds allowed");
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if (force->bond == NULL)
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if (force->bond == nullptr)
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error->all(FLERR,"Bond_write command before bond_style is defined");
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else force->bond->write_file(narg,arg);
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}
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@ -1435,7 +1435,7 @@ void Input::dihedral_coeff()
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{
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if (domain->box_exist == 0)
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error->all(FLERR,"Dihedral_coeff command before simulation box is defined");
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if (force->dihedral == NULL)
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if (force->dihedral == nullptr)
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error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
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if (atom->avec->dihedrals_allow == 0)
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error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
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@ -1512,7 +1512,7 @@ void Input::improper_coeff()
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{
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if (domain->box_exist == 0)
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error->all(FLERR,"Improper_coeff command before simulation box is defined");
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if (force->improper == NULL)
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if (force->improper == nullptr)
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error->all(FLERR,"Improper_coeff command before improper_style is defined");
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if (atom->avec->impropers_allow == 0)
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error->all(FLERR,"Improper_coeff command when no impropers allowed");
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@ -1534,7 +1534,7 @@ void Input::improper_style()
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void Input::kspace_modify()
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{
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if (force->kspace == NULL)
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if (force->kspace == nullptr)
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error->all(FLERR,"KSpace style has not yet been set");
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force->kspace->modify_params(narg,arg);
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}
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@ -1650,7 +1650,7 @@ void Input::package()
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modify->add_fix(fixcmd);
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} else if (strcmp(arg[0],"kokkos") == 0) {
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if (lmp->kokkos == NULL || lmp->kokkos->kokkos_exists == 0)
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if (lmp->kokkos == nullptr || lmp->kokkos->kokkos_exists == 0)
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error->all(FLERR,
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"Package kokkos command without KOKKOS package enabled");
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lmp->kokkos->accelerator(narg-1,&arg[1]);
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@ -1682,7 +1682,7 @@ void Input::pair_coeff()
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{
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if (domain->box_exist == 0)
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error->all(FLERR,"Pair_coeff command before simulation box is defined");
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if (force->pair == NULL)
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if (force->pair == nullptr)
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error->all(FLERR,"Pair_coeff command before pair_style is defined");
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force->pair->coeff(narg,arg);
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}
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@ -1691,7 +1691,7 @@ void Input::pair_coeff()
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void Input::pair_modify()
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{
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if (force->pair == NULL)
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if (force->pair == nullptr)
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error->all(FLERR,"Pair_modify command before pair_style is defined");
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force->pair->modify_params(narg,arg);
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}
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@ -1729,7 +1729,7 @@ void Input::pair_style()
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void Input::pair_write()
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{
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if (force->pair == NULL)
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if (force->pair == nullptr)
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error->all(FLERR,"Pair_write command before pair_style is defined");
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force->pair->write_file(narg,arg);
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}
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