address several issues related to variables and improve error messages
This commit is contained in:
Axel Kohlmeyer
458
src/variable.cpp
458
src/variable.cpp
@ -60,13 +60,15 @@ static constexpr int MAXFUNCARG = 6;
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// must match enumerator in variable.h
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const std::vector<std::string> Variable::varstyles = {
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"index", "loop", "world", "universe", "uloop", "string", "getenv",
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"file", "atomfile", "format", "equal", "atom", "vector", "python",
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"timer", "internal", "(unknown)"};
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"index", "loop", "world", "universe", "uloop", "string", "getenv", "file", "atomfile",
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"format", "equal", "atom", "vector", "python", "timer", "internal", "(unknown)"};
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static inline double MYROUND(double a) { return ((a - floor(a)) >= 0.5) ? ceil(a) : floor(a); }
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static inline double MYROUND(double a)
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{
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return ((a - floor(a)) >= 0.5) ? ceil(a) : floor(a);
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}
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enum{ARG,OP};
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enum { ARG, OP };
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// customize by adding a function
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// if add before XOR:
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@ -83,14 +85,14 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
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// customize by adding a special function
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enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE,SORT,RSORT,NOVECTOR};
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enum { SUM, XMIN, XMAX, AVE, TRAP, SLOPE, SORT, RSORT, NOVECTOR };
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static constexpr double BIG = 1.0e20;
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// INT64_MAX cannot be represented with a double. reduce to avoid overflow when casting back
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#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
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static constexpr double MAXBIGINT_DOUBLE = (double) (MAXBIGINT-512);
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static constexpr double MAXBIGINT_DOUBLE = (double) (MAXBIGINT - 512);
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#else
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static constexpr double MAXBIGINT_DOUBLE = (double) MAXBIGINT;
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#endif
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@ -99,21 +101,14 @@ static constexpr double MAXBIGINT_DOUBLE = (double) MAXBIGINT;
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// if needed (cf. 'version') initialize in Variable class constructor.
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static std::unordered_map<std::string, double> constants = {
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{"PI", MY_PI },
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{"version", -1 },
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{"yes", 1 },
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{"no", 0 },
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{"on", 1 },
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{"off", 0 },
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{"true", 1 },
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{"false", 0 }
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};
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{"PI", MY_PI}, {"version", -1}, {"yes", 1}, {"no", 0},
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{"on", 1}, {"off", 0}, {"true", 1}, {"false", 0}};
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/* ---------------------------------------------------------------------- */
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Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
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{
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MPI_Comm_rank(world,&me);
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MPI_Comm_rank(world, &me);
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nvar = maxvar = 0;
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names = nullptr;
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@ -155,8 +150,10 @@ Variable::~Variable()
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for (int i = 0; i < nvar; i++) {
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delete[] names[i];
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delete reader[i];
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if (style[i] == LOOP || style[i] == ULOOP) delete[] data[i][0];
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else for (int j = 0; j < num[i]; j++) delete[] data[i][j];
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if (style[i] == LOOP || style[i] == ULOOP)
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delete[] data[i][0];
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else
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for (int j = 0; j < num[i]; j++) delete[] data[i][j];
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delete[] data[i];
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if (style[i] == VECTOR) memory->destroy(vecs[i].values);
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}
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@ -174,7 +171,6 @@ Variable::~Variable()
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delete randomequal;
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delete randomatom;
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}
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/* ----------------------------------------------------------------------
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@ -190,16 +186,17 @@ void Variable::set(int narg, char **arg)
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// DELETE
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// doesn't matter if variable no longer exists
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if (strcmp(arg[1],"delete") == 0) {
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if (narg != 2)
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error->all(FLERR,"Illegal variable delete command: expected 2 arguments but found {}", narg);
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if (strcmp(arg[1], "delete") == 0) {
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if (narg > 2)
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error->all(FLERR, 2, "Illegal variable delete command: expected 2 arguments but found {}",
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narg);
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if (find(arg[0]) >= 0) remove(find(arg[0]));
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return;
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// INDEX
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// num = listed args, which = 1st value, data = copied args
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// INDEX
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// num = listed args, which = 1st value, data = copied args
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} else if (strcmp(arg[1],"index") == 0) {
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} else if (strcmp(arg[1], "index") == 0) {
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if (narg < 3) utils::missing_cmd_args(FLERR, "variable index", error);
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if (find(arg[0]) >= 0) return;
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if (nvar == maxvar) grow();
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@ -207,132 +204,138 @@ void Variable::set(int narg, char **arg)
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num[nvar] = narg - 2;
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which[nvar] = 0;
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pad[nvar] = 0;
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data[nvar] = new char*[num[nvar]];
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copy(num[nvar],&arg[2],data[nvar]);
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data[nvar] = new char *[num[nvar]];
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copy(num[nvar], &arg[2], data[nvar]);
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// LOOP
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// 1 arg + pad: num = N, which = 1st value, data = single string
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// 2 args + pad: num = N2, which = N1, data = single string
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// LOOP
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// 1 arg + pad: num = N, which = 1st value, data = single string
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// 2 args + pad: num = N2, which = N1, data = single string
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} else if (strcmp(arg[1],"loop") == 0) {
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} else if (strcmp(arg[1], "loop") == 0) {
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if (narg < 3) utils::missing_cmd_args(FLERR, "variable loop", error);
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if (find(arg[0]) >= 0) return;
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if (nvar == maxvar) grow();
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style[nvar] = LOOP;
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int nfirst = 0,nlast = 0;
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if (narg == 3 || (narg == 4 && strcmp(arg[3],"pad") == 0)) {
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int nfirst = 0, nlast = 0;
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if (narg == 3 || (narg == 4 && strcmp(arg[3], "pad") == 0)) {
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nfirst = 1;
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nlast = utils::inumeric(FLERR,arg[2],false,lmp);
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if (nlast <= 0) error->all(FLERR, "Invalid variable loop argument: {}", nlast);
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if (narg == 4 && strcmp(arg[3],"pad") == 0) {
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pad[nvar] = fmt::format("{}",nlast).size();
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} else pad[nvar] = 0;
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} else if (narg == 4 || (narg == 5 && strcmp(arg[4],"pad") == 0)) {
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nfirst = utils::inumeric(FLERR,arg[2],false,lmp);
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nlast = utils::inumeric(FLERR,arg[3],false,lmp);
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nlast = utils::inumeric(FLERR, arg[2], false, lmp);
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if (nlast <= 0) error->all(FLERR, 2, "Invalid variable loop argument: {}", nlast);
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if (narg == 4 && strcmp(arg[3], "pad") == 0) {
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pad[nvar] = fmt::format("{}", nlast).size();
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} else
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pad[nvar] = 0;
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} else if (narg == 4 || (narg == 5 && strcmp(arg[4], "pad") == 0)) {
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nfirst = utils::inumeric(FLERR, arg[2], false, lmp);
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nlast = utils::inumeric(FLERR, arg[3], false, lmp);
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if (nfirst > nlast || nlast < 0)
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error->all(FLERR,"Illegal variable loop command: {} > {}", nfirst,nlast);
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if (narg == 5 && strcmp(arg[4],"pad") == 0) {
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pad[nvar] = fmt::format("{}",nlast).size();
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} else pad[nvar] = 0;
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} else error->all(FLERR,"Illegal variable loop command: too many arguments");
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error->all(FLERR, 2, "Illegal variable loop command: {} > {}", nfirst, nlast);
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if (narg == 5 && strcmp(arg[4], "pad") == 0) {
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pad[nvar] = fmt::format("{}", nlast).size();
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} else
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pad[nvar] = 0;
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} else
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error->all(FLERR, narg - 1, "Illegal variable loop command: too many arguments");
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num[nvar] = nlast;
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which[nvar] = nfirst-1;
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data[nvar] = new char*[1];
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which[nvar] = nfirst - 1;
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data[nvar] = new char *[1];
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data[nvar][0] = nullptr;
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// WORLD
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// num = listed args, which = partition this proc is in, data = copied args
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// error check that num = # of worlds in universe
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// WORLD
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// num = listed args, which = partition this proc is in, data = copied args
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// error check that num = # of worlds in universe
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} else if (strcmp(arg[1],"world") == 0) {
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} else if (strcmp(arg[1], "world") == 0) {
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if (narg < 3) utils::missing_cmd_args(FLERR, "variable world", error);
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if (find(arg[0]) >= 0) return;
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if (nvar == maxvar) grow();
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style[nvar] = WORLD;
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num[nvar] = narg - 2;
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if (num[nvar] != universe->nworlds)
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error->all(FLERR,"World variable count doesn't match # of partitions");
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error->all(FLERR, narg - 1, "World variable count {} doesn't match # of partitions {}",
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narg - 2, universe->nworlds);
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which[nvar] = universe->iworld;
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pad[nvar] = 0;
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data[nvar] = new char*[num[nvar]];
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copy(num[nvar],&arg[2],data[nvar]);
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data[nvar] = new char *[num[nvar]];
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copy(num[nvar], &arg[2], data[nvar]);
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// UNIVERSE and ULOOP
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// for UNIVERSE: num = listed args, data = copied args
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// for ULOOP: num = N, data = single string
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// which = partition this proc is in
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// universe proc 0 creates lock file
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// error check that all other universe/uloop variables are same length
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// UNIVERSE and ULOOP
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// for UNIVERSE: num = listed args, data = copied args
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// for ULOOP: num = N, data = single string
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// which = partition this proc is in
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// universe proc 0 creates lock file
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// error check that all other universe/uloop variables are same length
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} else if (strcmp(arg[1],"universe") == 0 || strcmp(arg[1],"uloop") == 0) {
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if (strcmp(arg[1],"universe") == 0) {
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} else if (strcmp(arg[1], "universe") == 0 || strcmp(arg[1], "uloop") == 0) {
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if (strcmp(arg[1], "universe") == 0) {
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if (narg < 3) utils::missing_cmd_args(FLERR, "variable universe", error);
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if (find(arg[0]) >= 0) return;
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if (nvar == maxvar) grow();
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style[nvar] = UNIVERSE;
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num[nvar] = narg - 2;
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pad[nvar] = 0;
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data[nvar] = new char*[num[nvar]];
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copy(num[nvar],&arg[2],data[nvar]);
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} else if (strcmp(arg[1],"uloop") == 0) {
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data[nvar] = new char *[num[nvar]];
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copy(num[nvar], &arg[2], data[nvar]);
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} else if (strcmp(arg[1], "uloop") == 0) {
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if (narg < 3 || narg > 4)
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error->all(FLERR,"Illegal variable command: expected 3 or 4 arguments but found {}: {}",
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error->all(FLERR, 1, "Illegal variable command: expected 3 or 4 arguments but found {}: {}",
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narg, utils::errorurl(3));
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if (narg == 4 && strcmp(arg[3],"pad") != 0)
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error->all(FLERR, "Invalid variable uloop argument: {}", arg[3]);
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if (narg == 4 && strcmp(arg[3], "pad") != 0)
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error->all(FLERR, 3, "Invalid variable uloop argument: {}", arg[3]);
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if (find(arg[0]) >= 0) return;
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if (nvar == maxvar) grow();
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style[nvar] = ULOOP;
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num[nvar] = utils::inumeric(FLERR,arg[2],false,lmp);
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data[nvar] = new char*[1];
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num[nvar] = utils::inumeric(FLERR, arg[2], false, lmp);
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data[nvar] = new char *[1];
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data[nvar][0] = nullptr;
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if (narg == 4) pad[nvar] = std::to_string(num[nvar]).size();
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else pad[nvar] = 0;
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if (narg == 4)
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pad[nvar] = std::to_string(num[nvar]).size();
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else
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pad[nvar] = 0;
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}
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if (num[nvar] < universe->nworlds)
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error->all(FLERR,"Universe/uloop variable count < # of partitions");
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error->all(FLERR, 2, "Universe/uloop variable count {} < # of partitions {}", num[nvar],
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universe->nworlds);
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which[nvar] = universe->iworld;
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if (universe->me == 0) {
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FILE *fp = fopen("tmp.lammps.variable","w");
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FILE *fp = fopen("tmp.lammps.variable", "w");
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if (fp == nullptr)
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error->one(FLERR,"Cannot open temporary file for world counter: " + utils::getsyserror());
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fprintf(fp,"%d\n",universe->nworlds);
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error->one(FLERR, "Cannot open temporary file for world counter: " + utils::getsyserror());
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fprintf(fp, "%d\n", universe->nworlds);
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fclose(fp);
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fp = nullptr;
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}
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for (int jvar = 0; jvar < nvar; jvar++)
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if (num[jvar] && (style[jvar] == UNIVERSE || style[jvar] == ULOOP) &&
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num[nvar] != num[jvar])
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error->all(FLERR,"All universe/uloop variables must have same # of values");
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if (num[jvar] && (style[jvar] == UNIVERSE || style[jvar] == ULOOP) && num[nvar] != num[jvar])
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error->all(FLERR, "All universe/uloop variables must have same # of values");
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// STRING
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// replace pre-existing var if also style STRING (allows it to be reset)
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// num = 1, which = 1st value
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// data = 1 value, string to eval
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// STRING
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// replace pre-existing var if also style STRING (allows it to be reset)
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// num = 1, which = 1st value
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// data = 1 value, string to eval
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} else if (strcmp(arg[1],"string") == 0) {
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} else if (strcmp(arg[1], "string") == 0) {
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if (narg != 3)
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error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}{}",
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narg, utils::errorurl(3));
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error->all(FLERR, "Illegal variable command: expected 3 arguments but found {}{}", narg,
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utils::errorurl(3));
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int maxcopy = strlen(arg[2]) + 1;
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int maxwork = maxcopy;
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auto scopy = (char *) memory->smalloc(maxcopy,"var:string/copy");
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auto work = (char *) memory->smalloc(maxwork,"var:string/work");
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strcpy(scopy,arg[2]);
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input->substitute(scopy,work,maxcopy,maxwork,1);
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auto scopy = (char *) memory->smalloc(maxcopy, "var:string/copy");
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auto work = (char *) memory->smalloc(maxwork, "var:string/work");
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strcpy(scopy, arg[2]);
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input->substitute(scopy, work, maxcopy, maxwork, 1);
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memory->sfree(work);
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int ivar = find(arg[0]);
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if (ivar >= 0) {
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if (style[ivar] != STRING)
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error->all(FLERR,"Cannot redefine variable as a different style");
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error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
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delete[] data[ivar][0];
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copy(1,&scopy,data[ivar]);
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copy(1, &scopy, data[ivar]);
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replaceflag = 1;
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} else {
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if (nvar == maxvar) grow();
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@ -340,23 +343,23 @@ void Variable::set(int narg, char **arg)
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num[nvar] = 1;
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which[nvar] = 0;
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pad[nvar] = 0;
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data[nvar] = new char*[num[nvar]];
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copy(1,&scopy,data[nvar]);
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data[nvar] = new char *[num[nvar]];
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copy(1, &scopy, data[nvar]);
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}
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memory->sfree(scopy);
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// GETENV
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// remove pre-existing var if also style GETENV (allows it to be reset)
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// num = 1, which = 1st value
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// data = 1 value, string to eval
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// GETENV
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// remove pre-existing var if also style GETENV (allows it to be reset)
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// num = 1, which = 1st value
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// data = 1 value, string to eval
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} else if (strcmp(arg[1],"getenv") == 0) {
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} else if (strcmp(arg[1], "getenv") == 0) {
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if (narg != 3)
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error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}{}",
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narg, utils::errorurl(3));
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error->all(FLERR, "Illegal variable command: expected 3 arguments but found {}{}", narg,
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utils::errorurl(3));
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if (find(arg[0]) >= 0) {
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if (style[find(arg[0])] != GETENV)
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error->all(FLERR,"Cannot redefine variable as a different style");
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error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
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remove(find(arg[0]));
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}
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if (nvar == maxvar) grow();
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@ -364,63 +367,62 @@ void Variable::set(int narg, char **arg)
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num[nvar] = 2;
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which[nvar] = 0;
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pad[nvar] = 0;
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data[nvar] = new char*[num[nvar]];
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data[nvar] = new char *[num[nvar]];
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data[nvar][0] = utils::strdup(arg[2]);
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data[nvar][1] = utils::strdup("(undefined)");
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// SCALARFILE for strings or numbers
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// which = 1st value
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// data = 1 value, string to eval
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// SCALARFILE for strings or numbers
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// which = 1st value
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// data = 1 value, string to eval
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} else if (strcmp(arg[1],"file") == 0) {
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} else if (strcmp(arg[1], "file") == 0) {
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if (narg != 3)
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error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}{}",
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narg, utils::errorurl(3));
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error->all(FLERR, "Illegal variable command: expected 3 arguments but found {}{}", narg,
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utils::errorurl(3));
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if (find(arg[0]) >= 0) return;
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if (nvar == maxvar) grow();
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style[nvar] = SCALARFILE;
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num[nvar] = 1;
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which[nvar] = 0;
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pad[nvar] = 0;
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data[nvar] = new char*[num[nvar]];
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data[nvar] = new char *[num[nvar]];
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||||
data[nvar][0] = new char[MAXLINE];
|
||||
reader[nvar] = new VarReader(lmp,arg[0],arg[2],SCALARFILE);
|
||||
reader[nvar] = new VarReader(lmp, arg[0], arg[2], SCALARFILE);
|
||||
int flag = reader[nvar]->read_scalar(data[nvar][0]);
|
||||
if (flag)
|
||||
error->all(FLERR,"File variable {} could not read value from {}", arg[0], arg[2]);
|
||||
if (flag) error->all(FLERR, "File variable {} could not read value from {}", arg[0], arg[2]);
|
||||
|
||||
// ATOMFILE for numbers
|
||||
// which = 1st value
|
||||
// data = nullptr
|
||||
// ATOMFILE for numbers
|
||||
// which = 1st value
|
||||
// data = nullptr
|
||||
|
||||
} else if (strcmp(arg[1],"atomfile") == 0) {
|
||||
} else if (strcmp(arg[1], "atomfile") == 0) {
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}{}",
|
||||
narg, utils::errorurl(3));
|
||||
error->all(FLERR, "Illegal variable command: expected 3 arguments but found {}{}", narg,
|
||||
utils::errorurl(3));
|
||||
if (find(arg[0]) >= 0) return;
|
||||
if (nvar == maxvar) grow();
|
||||
style[nvar] = ATOMFILE;
|
||||
num[nvar] = 1;
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = nullptr;
|
||||
reader[nvar] = new VarReader(lmp,arg[0],arg[2],ATOMFILE);
|
||||
reader[nvar] = new VarReader(lmp, arg[0], arg[2], ATOMFILE);
|
||||
int flag = reader[nvar]->read_peratom();
|
||||
if (flag)
|
||||
error->all(FLERR,"Atomfile variable {} could not read values from {}", arg[0], arg[2]);
|
||||
error->all(FLERR, "Atomfile variable {} could not read values from {}", arg[0], arg[2]);
|
||||
|
||||
// FORMAT
|
||||
// num = 3, which = 1st value
|
||||
// data = 3 values
|
||||
// 1st is name of variable to eval, 2nd is format string,
|
||||
// 3rd is filled on retrieval
|
||||
// FORMAT
|
||||
// num = 3, which = 1st value
|
||||
// data = 3 values
|
||||
// 1st is name of variable to eval, 2nd is format string,
|
||||
// 3rd is filled on retrieval
|
||||
|
||||
} else if (strcmp(arg[1],"format") == 0) {
|
||||
} else if (strcmp(arg[1], "format") == 0) {
|
||||
constexpr char validfmt[] = "^% ?-?[0-9]*\\.?[0-9]*[efgEFG]$";
|
||||
if (narg != 4)
|
||||
error->all(FLERR,"Illegal variable command: expected 4 arguments but found {}{}",
|
||||
narg, utils::errorurl(3));
|
||||
error->all(FLERR, "Illegal variable command: expected 4 arguments but found {}{}", narg,
|
||||
utils::errorurl(3));
|
||||
int ivar = find(arg[0]);
|
||||
int jvar = find(arg[2]);
|
||||
if (jvar < 0)
|
||||
@ -429,9 +431,9 @@ void Variable::set(int narg, char **arg)
|
||||
error->all(FLERR, "Variable {}: format variable {} has incompatible style", arg[0], arg[2]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != FORMAT)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
if (!utils::strmatch(arg[3], validfmt))
|
||||
error->all(FLERR,"Incorrect conversion in format string");
|
||||
error->all(FLERR, "Incorrect conversion in format string");
|
||||
delete[] data[ivar][0];
|
||||
delete[] data[ivar][1];
|
||||
data[ivar][0] = utils::strdup(arg[2]);
|
||||
@ -444,19 +446,19 @@ void Variable::set(int narg, char **arg)
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
if (!utils::strmatch(arg[3], validfmt))
|
||||
error->all(FLERR,"Incorrect conversion in format string");
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
copy(2,&arg[2],data[nvar]);
|
||||
error->all(FLERR, "Incorrect conversion in format string");
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
copy(2, &arg[2], data[nvar]);
|
||||
data[nvar][2] = new char[VALUELENGTH];
|
||||
strcpy(data[nvar][2],"(undefined)");
|
||||
strcpy(data[nvar][2], "(undefined)");
|
||||
}
|
||||
|
||||
// EQUAL
|
||||
// replace pre-existing var if also style EQUAL (allows it to be reset)
|
||||
// num = 2, which = 1st value
|
||||
// data = 2 values, 1st is string to eval, 2nd is filled on retrieval
|
||||
// EQUAL
|
||||
// replace pre-existing var if also style EQUAL (allows it to be reset)
|
||||
// num = 2, which = 1st value
|
||||
// data = 2 values, 1st is string to eval, 2nd is filled on retrieval
|
||||
|
||||
} else if (strcmp(arg[1],"equal") == 0) {
|
||||
} else if (strcmp(arg[1], "equal") == 0) {
|
||||
if (narg < 3) utils::missing_cmd_args(FLERR, "variable equal", error);
|
||||
|
||||
// combine excess arguments into single string with a blank as separator
|
||||
@ -469,7 +471,7 @@ void Variable::set(int narg, char **arg)
|
||||
int ivar = find(arg[0]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != EQUAL)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
delete[] data[ivar][0];
|
||||
data[ivar][0] = utils::strdup(combined);
|
||||
replaceflag = 1;
|
||||
@ -479,18 +481,18 @@ void Variable::set(int narg, char **arg)
|
||||
num[nvar] = 2;
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = utils::strdup(combined);
|
||||
data[nvar][1] = new char[VALUELENGTH];
|
||||
strcpy(data[nvar][1],"(undefined)");
|
||||
strcpy(data[nvar][1], "(undefined)");
|
||||
}
|
||||
|
||||
// ATOM
|
||||
// replace pre-existing var if also style ATOM (allows it to be reset)
|
||||
// num = 1, which = 1st value
|
||||
// data = 1 value, string to eval
|
||||
// ATOM
|
||||
// replace pre-existing var if also style ATOM (allows it to be reset)
|
||||
// num = 1, which = 1st value
|
||||
// data = 1 value, string to eval
|
||||
|
||||
} else if (strcmp(arg[1],"atom") == 0) {
|
||||
} else if (strcmp(arg[1], "atom") == 0) {
|
||||
if (narg < 3) utils::missing_cmd_args(FLERR, "variable atom", error);
|
||||
|
||||
// combine excess arguments into single string with a blank as separator
|
||||
@ -503,7 +505,7 @@ void Variable::set(int narg, char **arg)
|
||||
int ivar = find(arg[0]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != ATOM)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
delete[] data[ivar][0];
|
||||
data[ivar][0] = utils::strdup(combined);
|
||||
replaceflag = 1;
|
||||
@ -513,18 +515,18 @@ void Variable::set(int narg, char **arg)
|
||||
num[nvar] = 1;
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = utils::strdup(combined);
|
||||
}
|
||||
|
||||
// VECTOR
|
||||
// replace pre-existing var if also style VECTOR (allows it to be reset)
|
||||
// num = 2, which = 1st value
|
||||
// data = 2 values, 1st is string to eval, 2nd is formatted output string [1,2,3]
|
||||
// if formula string is [value,value,...] then
|
||||
// immediately store it as N-length vector and set dynamic flag to 0
|
||||
// VECTOR
|
||||
// replace pre-existing var if also style VECTOR (allows it to be reset)
|
||||
// num = 2, which = 1st value
|
||||
// data = 2 values, 1st is string to eval, 2nd is formatted output string [1,2,3]
|
||||
// if formula string is [value,value,...] then
|
||||
// immediately store it as N-length vector and set dynamic flag to 0
|
||||
|
||||
} else if (strcmp(arg[1],"vector") == 0) {
|
||||
} else if (strcmp(arg[1], "vector") == 0) {
|
||||
if (narg < 3) utils::missing_cmd_args(FLERR, "variable atom", error);
|
||||
|
||||
// combine excess arguments into single string with a blank as separator
|
||||
@ -537,7 +539,7 @@ void Variable::set(int narg, char **arg)
|
||||
int ivar = find(arg[0]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != VECTOR)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
delete[] data[ivar][0];
|
||||
delete[] data[ivar][1];
|
||||
data[ivar][0] = utils::strdup(combined);
|
||||
@ -545,9 +547,9 @@ void Variable::set(int narg, char **arg)
|
||||
vecs[ivar].dynamic = 1;
|
||||
else {
|
||||
vecs[ivar].dynamic = 0;
|
||||
parse_vector(ivar,data[ivar][0]);
|
||||
std::vector <double> vec(vecs[ivar].values,vecs[ivar].values + vecs[ivar].n);
|
||||
data[ivar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec,",")));
|
||||
parse_vector(ivar, data[ivar][0]);
|
||||
std::vector<double> vec(vecs[ivar].values, vecs[ivar].values + vecs[ivar].n);
|
||||
data[ivar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec, ",")));
|
||||
}
|
||||
replaceflag = 1;
|
||||
} else {
|
||||
@ -556,34 +558,33 @@ void Variable::set(int narg, char **arg)
|
||||
num[nvar] = 2;
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = utils::strdup(combined);
|
||||
if (data[nvar][0][0] != '[') {
|
||||
vecs[nvar].dynamic = 1;
|
||||
data[nvar][1] = nullptr;
|
||||
} else {
|
||||
vecs[nvar].dynamic = 0;
|
||||
parse_vector(nvar,data[nvar][0]);
|
||||
std::vector <double> vec(vecs[nvar].values,vecs[nvar].values + vecs[nvar].n);
|
||||
data[nvar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec,",")));
|
||||
parse_vector(nvar, data[nvar][0]);
|
||||
std::vector<double> vec(vecs[nvar].values, vecs[nvar].values + vecs[nvar].n);
|
||||
data[nvar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec, ",")));
|
||||
}
|
||||
}
|
||||
|
||||
// PYTHON
|
||||
// replace pre-existing var if also style PYTHON (allows it to be reset)
|
||||
// num = 2, which = 1st value
|
||||
// data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke
|
||||
// PYTHON
|
||||
// replace pre-existing var if also style PYTHON (allows it to be reset)
|
||||
// num = 2, which = 1st value
|
||||
// data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke
|
||||
|
||||
} else if (strcmp(arg[1],"python") == 0) {
|
||||
} else if (strcmp(arg[1], "python") == 0) {
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}{}",
|
||||
narg, utils::errorurl(3));
|
||||
if (!python->is_enabled())
|
||||
error->all(FLERR,"LAMMPS is not built with Python embedded");
|
||||
error->all(FLERR, "Illegal variable command: expected 3 arguments but found {}{}", narg,
|
||||
utils::errorurl(3));
|
||||
if (!python->is_enabled()) error->all(FLERR, "LAMMPS is not built with Python embedded");
|
||||
int ivar = find(arg[0]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != PYTHON)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
delete[] data[ivar][0];
|
||||
data[ivar][0] = utils::strdup(arg[2]);
|
||||
replaceflag = 1;
|
||||
@ -593,24 +594,25 @@ void Variable::set(int narg, char **arg)
|
||||
num[nvar] = 2;
|
||||
which[nvar] = 1;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = utils::strdup(arg[2]);
|
||||
data[nvar][1] = new char[VALUELENGTH];
|
||||
strcpy(data[nvar][1],"(undefined)");
|
||||
strcpy(data[nvar][1], "(undefined)");
|
||||
}
|
||||
|
||||
// TIMER
|
||||
// stores current walltime as a timestamp in seconds
|
||||
// replace pre-existing var if also style TIMER (allows reset with current time)
|
||||
// num = 1, for string representation of dvalue, set by retrieve()
|
||||
// dvalue = numeric initialization via platform::walltime()
|
||||
// TIMER
|
||||
// stores current walltime as a timestamp in seconds
|
||||
// replace pre-existing var if also style TIMER (allows reset with current time)
|
||||
// num = 1, for string representation of dvalue, set by retrieve()
|
||||
// dvalue = numeric initialization via platform::walltime()
|
||||
|
||||
} else if (strcmp(arg[1],"timer") == 0) {
|
||||
if (narg != 2) error->all(FLERR,"Illegal variable command: expected 2 arguments but found {}", narg);
|
||||
} else if (strcmp(arg[1], "timer") == 0) {
|
||||
if (narg != 2)
|
||||
error->all(FLERR, "Illegal variable command: expected 2 arguments but found {}", narg);
|
||||
int ivar = find(arg[0]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != TIMER)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
dvalue[ivar] = platform::walltime();
|
||||
replaceflag = 1;
|
||||
} else {
|
||||
@ -619,25 +621,25 @@ void Variable::set(int narg, char **arg)
|
||||
num[nvar] = 1;
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = new char[VALUELENGTH];
|
||||
dvalue[nvar] = platform::walltime();
|
||||
}
|
||||
|
||||
// INTERNAL
|
||||
// replace pre-existing var if also style INTERNAL (allows it to be reset)
|
||||
// num = 1, for string representation of dvalue, set by retrieve()
|
||||
// dvalue = numeric initialization from 2nd arg, reset by internal_set()
|
||||
// INTERNAL
|
||||
// replace pre-existing var if also style INTERNAL (allows it to be reset)
|
||||
// num = 1, for string representation of dvalue, set by retrieve()
|
||||
// dvalue = numeric initialization from 2nd arg, reset by internal_set()
|
||||
|
||||
} else if (strcmp(arg[1],"internal") == 0) {
|
||||
} else if (strcmp(arg[1], "internal") == 0) {
|
||||
if (narg != 3)
|
||||
error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}{}",
|
||||
narg, utils::errorurl(3));
|
||||
error->all(FLERR, "Illegal variable command: expected 3 arguments but found {}{}", narg,
|
||||
utils::errorurl(3));
|
||||
int ivar = find(arg[0]);
|
||||
if (ivar >= 0) {
|
||||
if (style[ivar] != INTERNAL)
|
||||
error->all(FLERR,"Cannot redefine variable as a different style");
|
||||
dvalue[nvar] = utils::numeric(FLERR,arg[2],false,lmp);
|
||||
error->all(FLERR, 1, "Cannot redefine variable {} as a different style", arg[0]);
|
||||
dvalue[nvar] = utils::numeric(FLERR, arg[2], false, lmp);
|
||||
replaceflag = 1;
|
||||
} else {
|
||||
if (nvar == maxvar) grow();
|
||||
@ -645,14 +647,15 @@ void Variable::set(int narg, char **arg)
|
||||
num[nvar] = 1;
|
||||
which[nvar] = 0;
|
||||
pad[nvar] = 0;
|
||||
data[nvar] = new char*[num[nvar]];
|
||||
data[nvar] = new char *[num[nvar]];
|
||||
data[nvar][0] = new char[VALUELENGTH];
|
||||
dvalue[nvar] = utils::numeric(FLERR,arg[2],false,lmp);
|
||||
dvalue[nvar] = utils::numeric(FLERR, arg[2], false, lmp);
|
||||
}
|
||||
|
||||
// unrecognized variable style
|
||||
// unrecognized variable style
|
||||
|
||||
} else error->all(FLERR,"Unknown variable style: {}", arg[1]);
|
||||
} else
|
||||
error->all(FLERR, 1, "Unknown variable style: {}", arg[1]);
|
||||
|
||||
// set name of variable, if not replacing one flagged with replaceflag
|
||||
// name must be all alphanumeric chars or underscores
|
||||
@ -660,7 +663,7 @@ void Variable::set(int narg, char **arg)
|
||||
if (replaceflag) return;
|
||||
|
||||
if (!utils::is_id(arg[0]))
|
||||
error->all(FLERR,"Variable name '{}' must have only letters, numbers, or underscores",arg[0]);
|
||||
error->all(FLERR, "Variable name '{}' must have only letters, numbers, or underscores", arg[0]);
|
||||
names[nvar] = utils::strdup(arg[0]);
|
||||
nvar++;
|
||||
}
|
||||
@ -723,7 +726,7 @@ int Variable::next(int narg, char **arg)
|
||||
{
|
||||
int ivar;
|
||||
|
||||
if (narg == 0) error->all(FLERR,"Illegal next command");
|
||||
if (narg == 0) utils::missing_cmd_args(FLERR, "next", error);
|
||||
|
||||
// check that variables exist and are all the same style
|
||||
// exception: UNIVERSE and ULOOP variables can be mixed in same next command
|
||||
@ -731,7 +734,7 @@ int Variable::next(int narg, char **arg)
|
||||
for (int iarg = 0; iarg < narg; iarg++) {
|
||||
ivar = find(arg[iarg]);
|
||||
if (ivar < 0)
|
||||
error->all(FLERR,"Invalid variable '{}' in next command",arg[iarg]);
|
||||
error->all(FLERR, iarg, "Invalid variable '{}' in next command",arg[iarg]);
|
||||
if (style[ivar] == ULOOP && style[find(arg[0])] == UNIVERSE) continue;
|
||||
else if (style[ivar] == UNIVERSE && style[find(arg[0])] == ULOOP) continue;
|
||||
else if (style[ivar] != style[find(arg[0])])
|
||||
@ -746,7 +749,8 @@ int Variable::next(int narg, char **arg)
|
||||
istyle == WORLD || istyle == GETENV || istyle == ATOM ||
|
||||
istyle == VECTOR || istyle == FORMAT || istyle == PYTHON ||
|
||||
istyle == TIMER || istyle == INTERNAL)
|
||||
error->all(FLERR,"Invalid variable style with next command");
|
||||
error->all(FLERR, Error::ARGZERO, "Variable {} has invalid style {} for next command",
|
||||
arg[0], varstyles[istyle]);
|
||||
|
||||
// if istyle = UNIVERSE or ULOOP, ensure all such variables are incremented
|
||||
|
||||
@ -1619,7 +1623,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
// to allow for computes with size_vector_variable == 1
|
||||
|
||||
if (index1 > compute->size_vector)
|
||||
print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute vector is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar, 0);
|
||||
|
||||
value1 = compute->vector[index1-1];
|
||||
argstack[nargstack++] = value1;
|
||||
@ -1631,7 +1636,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!compute->array_flag)
|
||||
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
|
||||
if (index2 > compute->size_array_cols)
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar, 0);
|
||||
if (!compute->is_initialized())
|
||||
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
|
||||
"initialization by a run",ivar);
|
||||
@ -1644,7 +1650,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
// to allow for computes with size_array_rows_variable == 1
|
||||
|
||||
if (index1 > compute->size_array_rows)
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar, 0);
|
||||
|
||||
value1 = compute->array[index1-1][index2-1];
|
||||
argstack[nargstack++] = value1;
|
||||
@ -1677,7 +1684,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!compute->size_peratom_cols)
|
||||
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
|
||||
if (index2 > compute->size_peratom_cols)
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (!compute->is_initialized())
|
||||
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
|
||||
"initialization by a run",ivar);
|
||||
@ -1739,7 +1747,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
|
||||
"initialization by a run",ivar);
|
||||
if (index1 > compute->size_array_cols)
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (!(compute->invoked_flag & Compute::INVOKED_ARRAY)) {
|
||||
compute->compute_array();
|
||||
compute->invoked_flag |= Compute::INVOKED_ARRAY;
|
||||
@ -1797,7 +1806,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!compute->size_peratom_cols)
|
||||
print_var_error(FLERR,"Mismatched compute in variable formula",ivar);
|
||||
if (index1 > compute->size_peratom_cols)
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (!compute->is_initialized())
|
||||
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
|
||||
"initialization by a run",ivar);
|
||||
@ -1882,7 +1892,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!fix->vector_flag)
|
||||
print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
|
||||
if (index1 > fix->size_vector && fix->size_vector_variable == 0)
|
||||
print_var_error(FLERR,"Variable formula fix vector is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula fix vector is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
|
||||
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
|
||||
|
||||
@ -1900,9 +1911,11 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!fix->array_flag)
|
||||
print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
|
||||
if (index1 > fix->size_array_rows && fix->size_array_rows_variable == 0)
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (index2 > fix->size_array_cols)
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
|
||||
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
|
||||
|
||||
@ -1937,7 +1950,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!fix->size_peratom_cols)
|
||||
print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
|
||||
if (index2 > fix->size_peratom_cols)
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq)
|
||||
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
|
||||
|
||||
@ -1991,7 +2005,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (fix->size_array_rows == 0)
|
||||
print_var_error(FLERR,"Variable formula fix array is zero length",ivar);
|
||||
if (index1 > fix->size_array_cols)
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
|
||||
print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar);
|
||||
|
||||
@ -2043,7 +2058,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
|
||||
if (!fix->size_peratom_cols)
|
||||
print_var_error(FLERR,"Mismatched fix in variable formula",ivar);
|
||||
if (index1 > fix->size_peratom_cols)
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq)
|
||||
print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
|
||||
|
||||
@ -4480,7 +4496,8 @@ int Variable::special_function(const std::string &word, char *contents, Tree **t
|
||||
nstride = 1;
|
||||
} else if (index && compute->array_flag) {
|
||||
if (index > compute->size_array_cols)
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range",ivar,0);
|
||||
print_var_error(FLERR,"Variable formula compute array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar,0);
|
||||
if (!compute->is_initialized())
|
||||
print_var_error(FLERR,"Variable formula compute cannot be invoked before "
|
||||
"initialization by a run",ivar);
|
||||
@ -4520,7 +4537,8 @@ int Variable::special_function(const std::string &word, char *contents, Tree **t
|
||||
nstride = 1;
|
||||
} else if (index && fix->array_flag) {
|
||||
if (index > fix->size_array_cols)
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range",ivar);
|
||||
print_var_error(FLERR,"Variable formula fix array is accessed out-of-range"
|
||||
+ utils::errorurl(20), ivar);
|
||||
if (update->whichflag > 0 && update->ntimestep % fix->global_freq)
|
||||
print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar);
|
||||
nvec = fix->size_array_rows;
|
||||
|
||||
Reference in New Issue
Block a user