whitespace, simplify
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@ -499,9 +499,8 @@ void Variable::set(int narg, char **arg)
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vecs[ivar].dynamic = 0;
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parse_vector(ivar,data[ivar][0]);
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std::vector <double> vec(vecs[ivar].values,vecs[ivar].values + vecs[ivar].n);
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std::string str = fmt::format("[{}]", fmt::join(vec,","));
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data[ivar][1] = utils::strdup(str);
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}
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data[ivar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec,",")));
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}
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replaceflag = 1;
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} else {
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if (nvar == maxvar) grow();
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@ -518,9 +517,8 @@ void Variable::set(int narg, char **arg)
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vecs[nvar].dynamic = 0;
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parse_vector(nvar,data[nvar][0]);
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std::vector <double> vec(vecs[nvar].values,vecs[nvar].values + vecs[nvar].n);
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std::string str = fmt::format("[{}]", fmt::join(vec,","));
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data[nvar][1] = utils::strdup(str);
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}
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data[nvar][1] = utils::strdup(fmt::format("[{}]", fmt::join(vec,",")));
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}
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}
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// PYTHON
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@ -981,21 +979,21 @@ char *Variable::retrieve(const char *name)
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style[ivar] == UNIVERSE || style[ivar] == STRING ||
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style[ivar] == SCALARFILE) {
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str = data[ivar][which[ivar]];
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} else if (style[ivar] == LOOP || style[ivar] == ULOOP) {
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std::string result;
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if (pad[ivar] == 0) result = std::to_string(which[ivar]+1);
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else result = fmt::format("{:0>{}d}",which[ivar]+1, pad[ivar]);
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delete[] data[ivar][0];
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str = data[ivar][0] = utils::strdup(result);
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} else if (style[ivar] == EQUAL) {
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double answer = evaluate(data[ivar][0],nullptr,ivar);
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delete[] data[ivar][1];
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data[ivar][1] = utils::strdup(fmt::format("{:.15g}",answer));
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str = data[ivar][1];
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} else if (style[ivar] == FORMAT) {
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int jvar = find(data[ivar][0]);
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if (jvar < 0)
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@ -1006,13 +1004,13 @@ char *Variable::retrieve(const char *name)
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double answer = compute_equal(jvar);
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sprintf(data[ivar][2],data[ivar][1],answer);
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str = data[ivar][2];
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} else if (style[ivar] == GETENV) {
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const char *result = getenv(data[ivar][0]);
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if (result == nullptr) result = (const char *) "";
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delete[] data[ivar][1];
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str = data[ivar][1] = utils::strdup(result);
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} else if (style[ivar] == PYTHON) {
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int ifunc = python->variable_match(data[ivar][0],name,0);
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if (ifunc < 0) {
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@ -1032,25 +1030,25 @@ char *Variable::retrieve(const char *name)
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}
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python->invoke_function(ifunc,data[ivar][1]);
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str = data[ivar][1];
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// if Python func returns a string longer than VALUELENGTH
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// then the Python class stores the result, query it via long_string()
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char *strlong = python->long_string(ifunc);
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if (strlong) str = strlong;
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} else if (style[ivar] == TIMER || style[ivar] == INTERNAL) {
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delete[] data[ivar][0];
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data[ivar][0] = utils::strdup(fmt::format("{:.15g}",dvalue[ivar]));
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str = data[ivar][0];
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} else if (style[ivar] == VECTOR) {
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// check if vector variable needs to be re-computed
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// if no, just return previously formatted string in data[ivar][1]
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// if yes, invoke compute_vector() and convert vector to formatted string
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// must also turn off eval_in_progress b/c compute_vector() checks it
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if (vecs[ivar].dynamic || vecs[ivar].currentstep != update->ntimestep) {
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eval_in_progress[ivar] = 0;
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double *result;
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@ -1060,9 +1058,9 @@ char *Variable::retrieve(const char *name)
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std::string str = fmt::format("[{}]", fmt::join(vectmp,","));
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data[ivar][1] = utils::strdup(str);
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}
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str = data[ivar][1];
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} else if (style[ivar] == ATOM || style[ivar] == ATOMFILE)
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return nullptr;
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@ -1214,7 +1212,7 @@ int Variable::compute_vector(int ivar, double **result)
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}
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// evaluate vector variable afresh
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if (eval_in_progress[ivar])
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print_var_error(FLERR,"has a circular dependency",ivar);
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@ -4063,14 +4061,15 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
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// word is not a match to any special function
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if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 && strcmp(word,"ave") != 0 &&
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strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
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strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_file") != 0 &&
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strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
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if (strcmp(word,"sum") != 0 && strcmp(word,"min") && strcmp(word,"max") != 0 &&
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strcmp(word,"ave") != 0 && strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 &&
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strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 && strcmp(word,"grmask") != 0 &&
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strcmp(word,"next") != 0 && strcmp(word,"is_file") != 0 && strcmp(word,"is_os") != 0 &&
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strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
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return 0;
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// process label2type() separately b/c its label arg can have commas in it
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if (strcmp(word,"label2type") == 0) {
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if (!atom->labelmapflag)
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print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
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@ -4772,13 +4771,13 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
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void Variable::parse_vector(int ivar, char *str)
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{
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// unlimited allows for any vector length
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char **args;
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int nvec = parse_args_unlimited(str,args);
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if (args[nvec-1][strlen(args[nvec-1])-1] != ']')
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error->all(FLERR,"Vector variable formula lacks closing brace: {}",str);
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vecs[ivar].n = nvec;
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vecs[ivar].nmax = nvec;
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vecs[ivar].currentstep = -1;
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@ -4849,7 +4848,7 @@ int Variable::parse_args_unlimited(char *str, char **&args)
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int maxarg = 0;
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args = nullptr;
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while (ptr) {
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ptrnext = find_next_comma(ptr);
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if (ptrnext) *ptrnext = '\0';
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