From 4545954385ae5963711fe784bf4e0b4d762c537c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Mar 2022 07:24:51 -0400 Subject: [PATCH] reformat for wider lines --- src/variable.cpp | 390 +++++++++++++++++------------------------------ 1 file changed, 144 insertions(+), 246 deletions(-) diff --git a/src/variable.cpp b/src/variable.cpp index 58a505b9ec..ab4a0c6b0e 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -131,11 +131,11 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp) Variable::~Variable() { for (int i = 0; i < nvar; i++) { - delete [] names[i]; + delete[] names[i]; delete reader[i]; - if (style[i] == LOOP || style[i] == ULOOP) delete [] data[i][0]; - else for (int j = 0; j < num[i]; j++) delete [] data[i][j]; - delete [] data[i]; + if (style[i] == LOOP || style[i] == ULOOP) delete[] data[i][0]; + else for (int j = 0; j < num[i]; j++) delete[] data[i][j]; + delete[] data[i]; if (style[i] == VECTOR) memory->destroy(vecs[i].values); } memory->sfree(names); @@ -274,8 +274,7 @@ void Variable::set(int narg, char **arg) if (universe->me == 0) { FILE *fp = fopen("tmp.lammps.variable","w"); if (fp == nullptr) - error->one(FLERR,"Cannot open temporary file for world counter: " - + utils::getsyserror()); + error->one(FLERR,"Cannot open temporary file for world counter: " + utils::getsyserror()); fprintf(fp,"%d\n",universe->nworlds); fclose(fp); fp = nullptr; @@ -284,8 +283,7 @@ void Variable::set(int narg, char **arg) for (int jvar = 0; jvar < nvar; jvar++) if (num[jvar] && (style[jvar] == UNIVERSE || style[jvar] == ULOOP) && num[nvar] != num[jvar]) - error->all(FLERR, - "All universe/uloop variables must have same # of values"); + error->all(FLERR,"All universe/uloop variables must have same # of values"); // STRING // replace pre-existing var if also style STRING (allows it to be reset) @@ -307,7 +305,7 @@ void Variable::set(int narg, char **arg) if (ivar >= 0) { if (style[ivar] != STRING) error->all(FLERR,"Cannot redefine variable as a different style"); - delete [] data[ivar][0]; + delete[] data[ivar][0]; copy(1,&scopy,data[ivar]); replaceflag = 1; } else { @@ -410,7 +408,7 @@ void Variable::set(int narg, char **arg) if (ivar >= 0) { if (style[ivar] != EQUAL) error->all(FLERR,"Cannot redefine variable as a different style"); - delete [] data[ivar][0]; + delete[] data[ivar][0]; data[ivar][0] = utils::strdup(arg[2]); replaceflag = 1; } else { @@ -436,7 +434,7 @@ void Variable::set(int narg, char **arg) if (ivar >= 0) { if (style[ivar] != ATOM) error->all(FLERR,"Cannot redefine variable as a different style"); - delete [] data[ivar][0]; + delete[] data[ivar][0]; data[ivar][0] = utils::strdup(arg[2]); replaceflag = 1; } else { @@ -460,7 +458,7 @@ void Variable::set(int narg, char **arg) if (ivar >= 0) { if (style[ivar] != VECTOR) error->all(FLERR,"Cannot redefine variable as a different style"); - delete [] data[ivar][0]; + delete[] data[ivar][0]; data[ivar][0] = utils::strdup(arg[2]); replaceflag = 1; } else { @@ -486,7 +484,7 @@ void Variable::set(int narg, char **arg) if (ivar >= 0) { if (style[ivar] != PYTHON) error->all(FLERR,"Cannot redefine variable as a different style"); - delete [] data[ivar][0]; + delete[] data[ivar][0]; data[ivar][0] = utils::strdup(arg[2]); replaceflag = 1; } else { @@ -533,8 +531,7 @@ void Variable::set(int narg, char **arg) if (replaceflag) return; if (!utils::is_id(arg[0])) - error->all(FLERR,"Variable name '{}' must have only alphanu" - "meric characters 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++; } @@ -567,7 +564,7 @@ void Variable::set(char *name, int narg, char **arg) newarg[1] = (char *) "index"; for (int i = 0; i < narg; i++) newarg[2+i] = arg[i]; set(2+narg,newarg); - delete [] newarg; + delete[] newarg; } /* ---------------------------------------------------------------------- @@ -582,7 +579,7 @@ int Variable::set_string(const char *name, const char *str) int ivar = find(name); if (ivar < 0) return -1; if (style[ivar] != STRING) return -1; - delete [] data[ivar][0]; + delete[] data[ivar][0]; data[ivar][0] = utils::strdup(str); return 0; } @@ -605,8 +602,7 @@ 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,"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])]) @@ -631,8 +627,7 @@ int Variable::next(int narg, char **arg) for (iarg = 0; iarg < narg; iarg++) if (strcmp(arg[iarg],names[i]) == 0) break; if (iarg == narg) - error->universe_one(FLERR,"Next command must list all " - "universe and uloop variables"); + error->universe_one(FLERR,"Next command must list all universe and uloop variables"); } // increment all variables in list @@ -724,8 +719,8 @@ int Variable::next(int narg, char **arg) random = nullptr; if (nextindex < 0) - error->one(FLERR,"Unexpected error while incrementing uloop " - "style variable. Please contact LAMMPS developers."); + error->one(FLERR,"Unexpected error while incrementing uloop style variable. " + "Please contact the LAMMPS developers."); //printf("READ %d %d\n",universe->me,nextindex); fp = fopen("tmp.lammps.variable.lock","w"); @@ -735,12 +730,10 @@ int Variable::next(int narg, char **arg) fp = nullptr; rename("tmp.lammps.variable.lock","tmp.lammps.variable"); if (universe->uscreen) - fprintf(universe->uscreen, - "Increment via next: value %d on partition %d\n", + fprintf(universe->uscreen, "Increment via next: value %d on partition %d\n", nextindex+1,universe->iworld); if (universe->ulogfile) - fprintf(universe->ulogfile, - "Increment via next: value %d on partition %d\n", + fprintf(universe->ulogfile, "Increment via next: value %d on partition %d\n", nextindex+1,universe->iworld); } MPI_Bcast(&nextindex,1,MPI_INT,0,world); @@ -903,7 +896,7 @@ char *Variable::retrieve(const char *name) sprintf(padstr,"%%0%dd",pad[ivar]); sprintf(result,padstr,which[ivar]+1); } - delete [] data[ivar][0]; + delete[] data[ivar][0]; str = data[ivar][0] = utils::strdup(result); } else if (style[ivar] == EQUAL) { double answer = evaluate(data[ivar][0],nullptr,ivar); @@ -919,13 +912,12 @@ char *Variable::retrieve(const char *name) } else if (style[ivar] == GETENV) { const char *result = getenv(data[ivar][0]); if (result == nullptr) result = (const char *) ""; - delete [] data[ivar][1]; + delete[] data[ivar][1]; str = data[ivar][1] = utils::strdup(result); } else if (style[ivar] == PYTHON) { int ifunc = python->variable_match(data[ivar][0],name,0); if (ifunc < 0) - error->all(FLERR,"Python variable {} does not match " - "Python function {}", name, data[ivar][0]); + error->all(FLERR,"Python variable {} does not match Python function {}", name, data[ivar][0]); python->invoke_function(ifunc,data[ivar][1]); str = data[ivar][1]; // if Python func returns a string longer than VALUELENGTH @@ -993,8 +985,7 @@ double Variable::compute_equal(const std::string &str) if sumflag, add variable values to existing result ------------------------------------------------------------------------- */ -void Variable::compute_atom(int ivar, int igroup, - double *result, int stride, int sumflag) +void Variable::compute_atom(int ivar, int igroup, double *result, int stride, int sumflag) { Tree *tree = nullptr; double *vstore; @@ -1127,10 +1118,10 @@ void Variable::internal_set(int ivar, double value) void Variable::remove(int n) { - delete [] names[n]; - if (style[n] == LOOP || style[n] == ULOOP) delete [] data[n][0]; - else for (int i = 0; i < num[n]; i++) delete [] data[n][i]; - delete [] data[n]; + delete[] names[n]; + if (style[n] == LOOP || style[n] == ULOOP) delete[] data[n][0]; + else for (int i = 0; i < num[n]; i++) delete[] data[n][i]; + delete[] data[n]; delete reader[n]; for (int i = n+1; i < nvar; i++) { @@ -1261,7 +1252,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) treestack[ntreestack++] = newtree; } else argstack[nargstack++] = evaluate(contents,nullptr,ivar); - delete [] contents; + delete[] contents; // ---------------- // number: push value onto stack @@ -1295,7 +1286,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) treestack[ntreestack++] = newtree; } else argstack[nargstack++] = atof(number); - delete [] number; + delete[] number; // ---------------- // letter: c_ID, c_ID[], c_ID[][], f_ID, f_ID[], f_ID[][], @@ -1494,8 +1485,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) compute->invoked_flag |= Compute::INVOKED_PERATOM; } - peratom2global(1,nullptr,compute->vector_atom,1,index1, - tree,treestack,ntreestack,argstack,nargstack); + peratom2global(1,nullptr,compute->vector_atom,1,index1,tree, + treestack,ntreestack,argstack,nargstack); // c_ID[i][j] = scalar from per-atom array @@ -1503,24 +1494,20 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) compute->size_peratom_cols > 0) { 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",ivar,0); if (update->whichflag == 0) { if (compute->invoked_peratom != update->ntimestep) - print_var_error(FLERR,"Compute used in variable " - "between runs is not current",ivar); + print_var_error(FLERR,"Compute used in variable between runs is not current",ivar); } else if (!(compute->invoked_flag & Compute::INVOKED_PERATOM)) { compute->compute_peratom(); compute->invoked_flag |= Compute::INVOKED_PERATOM; } if (compute->array_atom) - peratom2global(1,nullptr,&compute->array_atom[0][index2-1], - compute->size_peratom_cols,index1, + peratom2global(1,nullptr,&compute->array_atom[0][index2-1],compute->size_peratom_cols,index1, tree,treestack,ntreestack,argstack,nargstack); else - peratom2global(1,nullptr,nullptr, - compute->size_peratom_cols,index1, + peratom2global(1,nullptr,nullptr,compute->size_peratom_cols,index1, tree,treestack,ntreestack,argstack,nargstack); // c_ID = vector from per-atom vector @@ -1621,8 +1608,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (nbracket == 0 && fix->scalar_flag && lowercase) { if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed " - "at a compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); value1 = fix->compute_scalar(); if (tree) { @@ -1638,11 +1624,9 @@ double Variable::evaluate(char *str, Tree **tree, int 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",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); + print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); value1 = fix->compute_vector(index1-1); if (tree) { @@ -1658,14 +1642,11 @@ double Variable::evaluate(char *str, Tree **tree, int 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",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",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); + print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); value1 = fix->compute_array(index1-1,index2-1); if (tree) { @@ -1680,17 +1661,13 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (nbracket == 0 && fix->vector_flag) { if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar); if (tree == nullptr) - print_var_error(FLERR,"Fix global vector in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Fix global vector in equal-style variable formula",ivar); if (treetype == ATOM) - print_var_error(FLERR,"Fix global vector in " - "atom-style variable formula",ivar); + print_var_error(FLERR,"Fix global vector in atom-style variable formula",ivar); if (fix->size_vector == 0) - print_var_error(FLERR,"Variable formula " - "fix vector is zero length",ivar); + print_var_error(FLERR,"Variable formula fix vector is zero length",ivar); int nvec = fix->size_vector; double *vec; @@ -1711,17 +1688,13 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (nbracket == 1 && fix->array_flag) { if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed " - "at a compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); if (tree == nullptr) - print_var_error(FLERR,"Fix global vector in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Fix global vector in equal-style variable formula",ivar); if (treetype == ATOM) - print_var_error(FLERR,"Fix global vector in " - "atom-style variable formula",ivar); + print_var_error(FLERR,"Fix global vector in atom-style variable formula",ivar); if (fix->size_array_rows == 0) - print_var_error(FLERR,"Variable formula fix array is " - "zero length",ivar); + print_var_error(FLERR,"Variable formula fix array is zero length",ivar); int nvec = fix->size_array_rows; double *vec; @@ -1744,8 +1717,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq) - print_var_error(FLERR,"Fix in variable not computed " - "at a compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); peratom2global(1,nullptr,fix->vector_atom,1,index1, tree,treestack,ntreestack,argstack,nargstack); @@ -1756,20 +1728,16 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) fix->size_peratom_cols > 0) { 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",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); + print_var_error(FLERR,"Fix in variable not computed at a compatible time",ivar); if (fix->array_atom) - peratom2global(1,nullptr,&fix->array_atom[0][index2-1], - fix->size_peratom_cols,index1, + peratom2global(1,nullptr,&fix->array_atom[0][index2-1],fix->size_peratom_cols,index1, tree,treestack,ntreestack,argstack,nargstack); else - peratom2global(1,nullptr,nullptr, - fix->size_peratom_cols,index1, + peratom2global(1,nullptr,nullptr,fix->size_peratom_cols,index1, tree,treestack,ntreestack,argstack,nargstack); // f_ID = vector from per-atom vector @@ -1778,12 +1746,10 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) fix->size_peratom_cols == 0) { if (tree == nullptr) - print_var_error(FLERR,"Per-atom fix in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Per-atom fix in equal-style variable formula",ivar); if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar); Tree *newtree = new Tree(); newtree->type = ATOMARRAY; @@ -1797,15 +1763,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) fix->size_peratom_cols > 0) { if (tree == nullptr) - print_var_error(FLERR,"Per-atom fix in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Per-atom fix in equal-style 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",ivar,0); if (update->whichflag > 0 && update->ntimestep % fix->peratom_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar); Tree *newtree = new Tree(); newtree->type = ATOMARRAY; @@ -1824,8 +1787,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) int ivar = find(word+2); if (ivar < 0) - print_var_error(FLERR,fmt::format("Invalid variable reference " - "{} in variable formula",word),ivar); + print_var_error(FLERR,fmt::format("Invalid variable reference {} in variable formula",word), + ivar); if (eval_in_progress[ivar]) print_var_error(FLERR,"has a circular dependency",ivar); @@ -1865,8 +1828,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) char *var = retrieve(word+2); if (var == nullptr) - print_var_error(FLERR,"Invalid variable evaluation in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid variable evaluation in variable formula",ivar); if (tree) { Tree *newtree = new Tree(); newtree->type = VALUE; @@ -1880,11 +1842,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (nbracket == 0 && style[ivar] == ATOM) { if (tree == nullptr) - print_var_error(FLERR,"Atom-style variable in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Atom-style variable in equal-style variable formula",ivar); if (treetype == VECTOR) - print_var_error(FLERR,"Atom-style variable in " - "vector-style variable formula",ivar); + print_var_error(FLERR,"Atom-style variable in vector-style variable formula",ivar); Tree *newtree = nullptr; evaluate(data[ivar][0],&newtree,ivar); @@ -1895,11 +1855,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (nbracket == 0 && style[ivar] == ATOMFILE) { if (tree == nullptr) - print_var_error(FLERR,"Atomfile-style variable in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Atomfile-style variable in equal-style variable formula",ivar); if (treetype == VECTOR) - print_var_error(FLERR,"Atomfile-style variable in " - "vector-style variable formula",ivar); + print_var_error(FLERR,"Atomfile-style variable in vector-style variable formula",ivar); Tree *newtree = new Tree(); newtree->type = ATOMARRAY; @@ -1913,11 +1871,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (nbracket == 0 && style[ivar] == VECTOR) { if (tree == nullptr) - print_var_error(FLERR,"Vector-style variable in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Vector-style variable in equal-style variable formula",ivar); if (treetype == ATOM) - print_var_error(FLERR,"Vector-style variable in " - "atom-style variable formula",ivar); + print_var_error(FLERR,"Vector-style variable in atom-style variable formula",ivar); double *vec; int nvec = compute_vector(ivar,&vec); @@ -1938,8 +1894,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) double *result; memory->create(result,atom->nlocal,"variable:result"); compute_atom(ivar,0,result,1,0); - peratom2global(1,nullptr,result,1,index, - tree,treestack,ntreestack,argstack,nargstack); + peratom2global(1,nullptr,result,1,index,tree,treestack,ntreestack,argstack,nargstack); memory->destroy(result); // v_name[N] = scalar from atomfile-style variable @@ -1957,8 +1912,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) double *vec; int nvec = compute_vector(ivar,&vec); if (index <= 0 || index > nvec) - print_var_error(FLERR,"Invalid index into " - "vector-style variable",ivar); + print_var_error(FLERR,"Invalid index into vector-style variable",ivar); int m = index; // convert from tagint to int if (tree) { @@ -1968,8 +1922,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) treestack[ntreestack++] = newtree; } else argstack[nargstack++] = vec[m-1]; - } else print_var_error(FLERR,"Mismatched variable in " - "variable formula",ivar); + } else print_var_error(FLERR,"Mismatched variable in variable formula",ivar); // ---------------- // math/group/special function or atom value/vector or @@ -1987,16 +1940,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) i = find_matching_paren(str,i,contents,ivar); i++; - if (math_function(word,contents,tree,treestack,ntreestack, - argstack,nargstack,ivar)); - else if (group_function(word,contents,tree,treestack,ntreestack, - argstack,nargstack,ivar)); - else if (special_function(word,contents,tree,treestack,ntreestack, - argstack,nargstack,ivar)); - else print_var_error(FLERR,fmt::format("Invalid math/group/special " - "function '{}()'in variable " - "formula", word),ivar); - delete [] contents; + if (math_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); + else if (group_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); + else if (special_function(word,contents,tree,treestack,ntreestack,argstack,nargstack,ivar)); + else print_var_error(FLERR,fmt::format("Invalid math/group/special function '{}()' " + "in variable formula", word),ivar); + delete[] contents; // ---------------- // atom value @@ -2004,15 +1953,13 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (str[i] == '[') { if (domain->box_exist == 0) - print_var_error(FLERR,"Variable evaluation before " - "simulation box is defined",ivar); + print_var_error(FLERR,"Variable evaluation before simulation box is defined",ivar); ptr = &str[i]; tagint id = int_between_brackets(ptr,1); i = ptr-str+1; - peratom2global(0,word,nullptr,0,id, - tree,treestack,ntreestack,argstack,nargstack); + peratom2global(0,word,nullptr,0,id,tree,treestack,ntreestack,argstack,nargstack); // ---------------- // atom vector @@ -2020,8 +1967,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else if (is_atom_vector(word)) { if (domain->box_exist == 0) - print_var_error(FLERR,"Variable evaluation before " - "simulation box is defined",ivar); + print_var_error(FLERR,"Variable evaluation before simulation box is defined",ivar); atom_vector(word,tree,treestack,ntreestack); @@ -2044,13 +1990,12 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } else { if (domain->box_exist == 0) - print_var_error(FLERR,"Variable evaluation before " - "simulation box is defined",ivar); + print_var_error(FLERR,"Variable evaluation before simulation box is defined",ivar); int flag = output->thermo->evaluate_keyword(word,&value1); if (flag) - print_var_error(FLERR,fmt::format("Invalid thermo keyword '{}' in " - "variable formula",word),ivar); + print_var_error(FLERR,fmt::format("Invalid thermo keyword '{}' in variable formula", + word),ivar); if (tree) { Tree *newtree = new Tree(); newtree->type = VALUE; @@ -2060,7 +2005,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) } } - delete [] word; + delete[] word; // ---------------- // math operator, including end-of-string @@ -2162,8 +2107,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar) if (value2 == 0.0) argstack[nargstack++] = 1.0; else if ((value1 == 0.0) && (value2 < 0.0)) - print_var_error(FLERR,"Invalid power expression in " - "variable formula",ivar,0); + print_var_error(FLERR,"Invalid power expression in variable formula",ivar,0); else argstack[nargstack++] = pow(value1,value2); } else if (opprevious == UNARY) { argstack[nargstack++] = -value2; @@ -3103,17 +3047,13 @@ double Variable::eval_tree(Tree *tree, int i) } if (tree->type == RMASK) { - if (domain->regions[tree->ivalue1]->match(atom->x[i][0], - atom->x[i][1], - atom->x[i][2])) return 1.0; + if (domain->regions[tree->ivalue1]->match(atom->x[i][0], atom->x[i][1], atom->x[i][2])) return 1.0; else return 0.0; } if (tree->type == GRMASK) { if ((atom->mask[i] & tree->ivalue1) && - (domain->regions[tree->ivalue2]->match(atom->x[i][0], - atom->x[i][1], - atom->x[i][2]))) return 1.0; + (domain->regions[tree->ivalue2]->match(atom->x[i][0], atom->x[i][1], atom->x[i][2]))) return 1.0; else return 0.0; } @@ -3131,10 +3071,8 @@ int Variable::size_tree_vector(Tree *tree) { int nsize = 0; if (tree->type == VECTORARRAY) nsize = tree->nvector; - if (tree->first) nsize = compare_tree_vector(nsize, - size_tree_vector(tree->first)); - if (tree->second) nsize = compare_tree_vector(nsize, - size_tree_vector(tree->second)); + if (tree->first) nsize = compare_tree_vector(nsize, size_tree_vector(tree->first)); + if (tree->second) nsize = compare_tree_vector(nsize, size_tree_vector(tree->second)); if (tree->nextra) { for (int i = 0; i < tree->nextra; i++) nsize = compare_tree_vector(nsize,size_tree_vector(tree->extra[i])); @@ -3164,7 +3102,7 @@ void Variable::free_tree(Tree *tree) if (tree->second) free_tree(tree->second); if (tree->nextra) { for (int i = 0; i < tree->nextra; i++) free_tree(tree->extra[i]); - delete [] tree->extra; + delete[] tree->extra; } if (tree->selfalloc) memory->destroy(tree->array); @@ -3223,8 +3161,7 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow) varflag = 1; while (*ptr && *ptr != ']') { if (!isalnum(*ptr) && *ptr != '_') - error->all(FLERR,"Variable name between brackets must be " - "alphanumeric or underscore characters"); + error->all(FLERR,"Variable name between brackets must be letters, numbers, or underscores"); ptr++; } @@ -3278,9 +3215,8 @@ tagint Variable::int_between_brackets(char *&ptr, int varallow) swiggle(x,y,z),cwiggle(x,y,z) ------------------------------------------------------------------------- */ -int Variable::math_function(char *word, char *contents, Tree **tree, - Tree **treestack, int &ntreestack, - double *argstack, int &nargstack, int ivar) +int Variable::math_function(char *word, char *contents, Tree **tree, Tree **treestack, + int &ntreestack, double *argstack, int &nargstack, int ivar) { // word not a match to any math function @@ -3349,8 +3285,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (tree) newtree->type = SQRT; else { if (value1 < 0.0) - print_var_error(FLERR,"Sqrt of negative value in " - "variable formula",ivar,0); + print_var_error(FLERR,"Sqrt of negative value in variable formula",ivar,0); argstack[nargstack++] = sqrt(value1); } @@ -3365,8 +3300,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (tree) newtree->type = LN; else { if (value1 <= 0.0) - print_var_error(FLERR,"Log of zero/negative value in " - "variable formula",ivar,0); + print_var_error(FLERR,"Log of zero/negative value in variable formula",ivar,0); argstack[nargstack++] = log(value1); } } else if (strcmp(word,"log") == 0) { @@ -3375,8 +3309,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (tree) newtree->type = LOG; else { if (value1 <= 0.0) - print_var_error(FLERR,"Log of zero/negative value in " - "variable formula",ivar,0); + print_var_error(FLERR,"Log of zero/negative value in variable formula",ivar,0); argstack[nargstack++] = log10(value1); } } else if (strcmp(word,"abs") == 0) { @@ -3481,8 +3414,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (narg != 2) print_var_error(FLERR,"Invalid math function in variable formula",ivar); if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use ramp in " - "variable formula between runs",ivar); + print_var_error(FLERR,"Cannot use ramp in variable formula between runs",ivar); if (tree) newtree->type = RAMP; else { double delta = update->ntimestep - update->beginstep; @@ -3648,8 +3580,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (narg != 2) print_var_error(FLERR,"Invalid math function in variable formula",ivar); if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use vdisplace in " - "variable formula between runs",ivar); + print_var_error(FLERR,"Cannot use vdisplace in variable formula between runs",ivar); if (tree) newtree->type = VDISPLACE; else { double delta = update->ntimestep - update->beginstep; @@ -3661,8 +3592,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (narg != 3) print_var_error(FLERR,"Invalid math function in variable formula",ivar); if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use swiggle in " - "variable formula between runs",ivar); + print_var_error(FLERR,"Cannot use swiggle in variable formula between runs",ivar); if (tree) newtree->type = CWIGGLE; else { if (values[0] == 0.0) @@ -3677,8 +3607,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, if (narg != 3) print_var_error(FLERR,"Invalid math function in variable formula",ivar); if (update->whichflag == 0) - print_var_error(FLERR,"Cannot use cwiggle in " - "variable formula between runs",ivar); + print_var_error(FLERR,"Cannot use cwiggle in variable formula between runs",ivar); if (tree) newtree->type = CWIGGLE; else { if (values[0] == 0.0) @@ -3692,7 +3621,7 @@ int Variable::math_function(char *word, char *contents, Tree **tree, // delete stored args - for (int i = 0; i < narg; i++) delete [] args[i]; + for (int i = 0; i < narg; i++) delete[] args[i]; return 1; } @@ -3710,9 +3639,8 @@ int Variable::math_function(char *word, char *contents, Tree **tree, torque(group,dim),inertia(group,dim),omega(group,dim) ------------------------------------------------------------------------- */ -int Variable::group_function(char *word, char *contents, Tree **tree, - Tree **treestack, int &ntreestack, - double *argstack, int &nargstack, int ivar) +int Variable::group_function(char *word, char *contents, Tree **tree, Tree **treestack, + int &ntreestack, double *argstack, int &nargstack, int ivar) { // word not a match to any group function @@ -3772,8 +3700,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, int iregion = region_function(args[2],ivar); double masstotal = group->mass(igroup,iregion); group->xcm(igroup,masstotal,xcm,iregion); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); if (strcmp(args[1],"x") == 0) value = xcm[0]; else if (strcmp(args[1],"y") == 0) value = xcm[1]; else if (strcmp(args[1],"z") == 0) value = xcm[2]; @@ -3789,8 +3716,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, int iregion = region_function(args[2],ivar); double masstotal = group->mass(igroup,iregion); group->vcm(igroup,masstotal,vcm,iregion); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); if (strcmp(args[1],"x") == 0) value = vcm[0]; else if (strcmp(args[1],"y") == 0) value = vcm[1]; else if (strcmp(args[1],"z") == 0) value = vcm[2]; @@ -3832,8 +3758,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, double masstotal = group->mass(igroup,iregion); group->xcm(igroup,masstotal,xcm,iregion); value = group->gyration(igroup,masstotal,xcm,iregion); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); } else if (strcmp(word,"ke") == 0) { if (narg == 1) value = group->ke(igroup); @@ -3852,8 +3777,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, double masstotal = group->mass(igroup,iregion); group->xcm(igroup,masstotal,xcm,iregion); group->angmom(igroup,xcm,lmom,iregion); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); if (strcmp(args[1],"x") == 0) value = lmom[0]; else if (strcmp(args[1],"y") == 0) value = lmom[1]; else if (strcmp(args[1],"z") == 0) value = lmom[2]; @@ -3871,8 +3795,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, double masstotal = group->mass(igroup,iregion); group->xcm(igroup,masstotal,xcm,iregion); group->torque(igroup,xcm,tq,iregion); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); if (strcmp(args[1],"x") == 0) value = tq[0]; else if (strcmp(args[1],"y") == 0) value = tq[1]; else if (strcmp(args[1],"z") == 0) value = tq[2]; @@ -3890,8 +3813,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, double masstotal = group->mass(igroup,iregion); group->xcm(igroup,masstotal,xcm,iregion); group->inertia(igroup,xcm,inertia,iregion); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); if (strcmp(args[1],"xx") == 0) value = inertia[0][0]; else if (strcmp(args[1],"yy") == 0) value = inertia[1][1]; else if (strcmp(args[1],"zz") == 0) value = inertia[2][2]; @@ -3916,8 +3838,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, group->angmom(igroup,xcm,angmom,iregion); group->inertia(igroup,xcm,inertia,iregion); group->omega(angmom,inertia,omega); - } else print_var_error(FLERR,"Invalid group function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid group function in variable formula",ivar); if (strcmp(args[1],"x") == 0) value = omega[0]; else if (strcmp(args[1],"y") == 0) value = omega[1]; else if (strcmp(args[1],"z") == 0) value = omega[2]; @@ -3926,7 +3847,7 @@ int Variable::group_function(char *word, char *contents, Tree **tree, // delete stored args - for (int i = 0; i < narg; i++) delete [] args[i]; + for (int i = 0; i < narg; i++) delete[] args[i]; // save value in tree or on argstack @@ -3970,9 +3891,8 @@ int Variable::region_function(char *id, int ivar) gmask(x),rmask(x),grmask(x,y),next(x) ------------------------------------------------------------------------- */ -int Variable::special_function(char *word, char *contents, Tree **tree, - Tree **treestack, int &ntreestack, - double *argstack, int &nargstack, int ivar) +int Variable::special_function(char *word, char *contents, Tree **tree, Tree **treestack, + int &ntreestack, double *argstack, int &nargstack, int ivar) { double sx,sxx; double value,sy,sxy; @@ -4085,11 +4005,9 @@ int Variable::special_function(char *word, char *contents, Tree **tree, 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",ivar); if (update->whichflag > 0 && update->ntimestep % fix->global_freq) - print_var_error(FLERR,"Fix in variable not computed at " - "compatible time",ivar); + print_var_error(FLERR,"Fix in variable not computed at compatible time",ivar); nvec = fix->size_array_rows; nstride = fix->size_array_cols; } else print_var_error(FLERR,"Mismatched fix in variable formula",ivar); @@ -4105,15 +4023,12 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else index = 0; if (index) - print_var_error(FLERR,"Invalid special function in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid special function in variable formula",ivar); ivar = find(&args[0][2]); if (ivar < 0) - print_var_error(FLERR,"Invalid special function in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid special function in variable formula",ivar); if (style[ivar] != VECTOR) - print_var_error(FLERR,"Mis-matched special function variable " - "in variable formula",ivar); + print_var_error(FLERR,"Mis-matched special function variable in variable formula",ivar); if (eval_in_progress[ivar]) print_var_error(FLERR,"has a circular dependency",ivar); @@ -4125,8 +4040,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, print_var_error(FLERR,"Cannot compute average of empty vector",ivar); - } else print_var_error(FLERR,"Invalid special function in " - "variable formula",ivar); + } else print_var_error(FLERR,"Invalid special function in variable formula",ivar); value = 0.0; if (method == SLOPE) sx = sxx = sy = sxy = 0.0; @@ -4225,8 +4139,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (strcmp(word,"gmask") == 0) { if (tree == nullptr) - print_var_error(FLERR,"Gmask function in equal-style " - "variable formula",ivar); + print_var_error(FLERR,"Gmask function in equal-style variable formula",ivar); if (narg != 1) print_var_error(FLERR,"Invalid special function in variable formula",ivar); @@ -4241,8 +4154,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (strcmp(word,"rmask") == 0) { if (tree == nullptr) - print_var_error(FLERR,"Rmask function in equal-style " - "variable formula",ivar); + print_var_error(FLERR,"Rmask function in equal-style variable formula",ivar); if (narg != 1) print_var_error(FLERR,"Invalid special function in variable formula",ivar); @@ -4256,8 +4168,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (strcmp(word,"grmask") == 0) { if (tree == nullptr) - print_var_error(FLERR,"Grmask function in equal-style " - "variable formula",ivar); + print_var_error(FLERR,"Grmask function in equal-style variable formula",ivar); if (narg != 2) print_var_error(FLERR,"Invalid special function in variable formula",ivar); @@ -4308,8 +4219,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (style[ivar] == ATOMFILE) { if (tree == nullptr) - print_var_error(FLERR,"Atomfile variable in " - "equal-style variable formula",ivar); + print_var_error(FLERR,"Atomfile variable in equal-style variable formula",ivar); double *result; memory->create(result,atom->nlocal,"variable:result"); @@ -4325,13 +4235,11 @@ int Variable::special_function(char *word, char *contents, Tree **tree, newtree->selfalloc = 1; treestack[ntreestack++] = newtree; - } else print_var_error(FLERR,"Invalid variable style in " - "special function next",ivar); + } else print_var_error(FLERR,"Invalid variable style in special function next",ivar); } else if (strcmp(word,"is_active") == 0) { if (narg != 2) - print_var_error(FLERR,"Invalid is_active() function in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid is_active() function in variable formula",ivar); Info info(lmp); value = (info.is_active(args[0],args[1])) ? 1.0 : 0.0; @@ -4347,8 +4255,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (strcmp(word,"is_available") == 0) { if (narg != 2) - print_var_error(FLERR,"Invalid is_available() function in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid is_available() function in variable formula",ivar); Info info(lmp); value = (info.is_available(args[0],args[1])) ? 1.0 : 0.0; @@ -4364,8 +4271,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (strcmp(word,"is_defined") == 0) { if (narg != 2) - print_var_error(FLERR,"Invalid is_defined() function in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid is_defined() function in variable formula",ivar); Info info(lmp); value = (info.is_defined(args[0],args[1])) ? 1.0 : 0.0; @@ -4381,8 +4287,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, } else if (strcmp(word,"is_file") == 0) { if (narg != 1) - print_var_error(FLERR,"Invalid is_file() function in " - "variable formula",ivar); + print_var_error(FLERR,"Invalid is_file() function in variable formula",ivar); FILE *fp = fopen(args[0],"r"); value = (fp == nullptr) ? 0.0 : 1.0; @@ -4400,7 +4305,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree, // delete stored args - for (int i = 0; i < narg; i++) delete [] args[i]; + for (int i = 0; i < narg; i++) delete[] args[i]; return 1; } @@ -4415,17 +4320,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree, id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q ------------------------------------------------------------------------- */ -void Variable::peratom2global(int flag, char *word, - double *vector, int nstride, tagint id, - Tree **tree, Tree **treestack, int &ntreestack, - double *argstack, int &nargstack) +void Variable::peratom2global(int flag, char *word, double *vector, int nstride, tagint id, Tree **tree, + Tree **treestack, int &ntreestack, double *argstack, int &nargstack) { // error check for ID larger than any atom // int_between_brackets() already checked for ID <= 0 if (atom->map_style == Atom::MAP_NONE) - error->all(FLERR, - "Indexed per-atom vector in variable formula without atom map"); + error->all(FLERR, "Indexed per-atom vector in variable formula without atom map"); if (id > atom->map_tag_max) error->all(FLERR,"Variable atom ID is too large"); @@ -4515,8 +4417,7 @@ int Variable::is_atom_vector(char *word) id,mass,type,mol,x,y,z,vx,vy,vz,fx,fy,fz,q ------------------------------------------------------------------------- */ -void Variable::atom_vector(char *word, Tree **tree, - Tree **treestack, int &ntreestack) +void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntreestack) { if (tree == nullptr) error->all(FLERR,"Atom vector in equal-style variable formula"); @@ -4712,7 +4613,7 @@ double Variable::evaluate_boolean(char *str) argstack[nargstack].flag = 0; nargstack++; - delete [] contents; + delete[] contents; // ---------------- // number: push value onto stack @@ -4843,8 +4744,8 @@ double Variable::evaluate_boolean(char *str) } else { if (strcmp(str1,str2) == 0) argstack[nargstack].value = 1.0; else argstack[nargstack].value = 0.0; - delete [] str1; - delete [] str2; + delete[] str1; + delete[] str2; } } else if (opprevious == NE) { if (flag1 != flag2) @@ -4855,8 +4756,8 @@ double Variable::evaluate_boolean(char *str) } else { if (strcmp(str1,str2) != 0) argstack[nargstack].value = 1.0; else argstack[nargstack].value = 0.0; - delete [] str1; - delete [] str2; + delete[] str1; + delete[] str2; } } else if (opprevious == LT) { if (flag2) error->all(FLERR,"Invalid Boolean syntax in if command"); @@ -4925,8 +4826,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) : if (me == 0) { fp = fopen(file,"r"); if (fp == nullptr) - error->one(FLERR,"Cannot open file variable file {}: {}", - file, utils::getsyserror()); + error->one(FLERR,"Cannot open file variable file {}: {}", file, utils::getsyserror()); } // if atomfile-style variable, must store per-atom values read from file @@ -4960,8 +4860,8 @@ VarReader::~VarReader() if (fixstore) { if (modify) modify->delete_fix(id_fix); - delete [] id_fix; - delete [] buffer; + delete[] id_fix; + delete[] buffer; } } @@ -5057,12 +4957,10 @@ int VarReader::read_peratom() tag = words.next_bigint(); value = words.next_double(); } catch (TokenizerException &e) { - error->all(FLERR,"Invalid atomfile line '{}': {}", - buf,e.what()); + error->all(FLERR,"Invalid atomfile line '{}': {}",buf,e.what()); } if ((tag <= 0) || (tag > map_tag_max)) - error->all(FLERR,"Invalid atom ID {} in variable " - "file", tag); + error->all(FLERR,"Invalid atom ID {} in variable file", tag); if ((m = atom->map(tag)) >= 0) vstore[m] = value; buf = next + 1; }