diff --git a/src/VTK/dump_vtk.cpp b/src/VTK/dump_vtk.cpp index 172a092629..f16c8a9bb1 100644 --- a/src/VTK/dump_vtk.cpp +++ b/src/VTK/dump_vtk.cpp @@ -2096,7 +2096,7 @@ int DumpVTK::modify_param(int narg, char **arg) if (refreshflag) error->all(FLERR,"Dump_modify can only have one refresh"); refreshflag = 1; - refresh = argi.copy_name(); + idrefresh = argi.copy_name(); return 2; } diff --git a/src/dump.cpp b/src/dump.cpp index a231b367d5..03326bb65e 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -38,16 +37,16 @@ using namespace LAMMPS_NS; Dump *Dump::dumpptr; #endif -#define BIG 1.0e20 -#define EPSILON 1.0e-6 +static constexpr double BIG = 1.0e20; +static constexpr double EPSILON = 1.0e-6; enum { ASCEND, DESCEND }; /* ---------------------------------------------------------------------- */ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : - Pointers(lmp), multiname(nullptr), refresh(nullptr), skipvar(nullptr), format(nullptr), - format_default(nullptr), format_line_user(nullptr), format_float_user(nullptr), + Pointers(lmp), multiname(nullptr), idrefresh(nullptr), irefresh(nullptr), skipvar(nullptr), + format(nullptr), format_default(nullptr), format_line_user(nullptr), format_float_user(nullptr), format_int_user(nullptr), format_bigint_user(nullptr), format_column_user(nullptr), fp(nullptr), nameslist(nullptr), buf(nullptr), sbuf(nullptr), ids(nullptr), bufsort(nullptr), idsort(nullptr), index(nullptr), proclist(nullptr), xpbc(nullptr), vpbc(nullptr), @@ -119,21 +118,21 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : fileproc = 0; char *ptr; - if ((ptr = strchr(filename,'%'))) { + if ((ptr = strchr(filename, '%'))) { multiproc = 1; nclusterprocs = 1; filewriter = 1; fileproc = me; - MPI_Comm_split(world,me,0,&clustercomm); + MPI_Comm_split(world, me, 0, &clustercomm); *ptr = '\0'; - multiname = utils::strdup(fmt::format("{}{}{}", filename, me, ptr+1)); + multiname = utils::strdup(fmt::format("{}{}{}", filename, me, ptr + 1)); *ptr = '%'; } - if (strchr(filename,'*')) multifile = 1; + if (strchr(filename, '*')) multifile = 1; - if (utils::strmatch(filename, "\\.bin$") - || utils::strmatch(filename, "\\.lammpsbin$")) binary = 1; + if (utils::strmatch(filename, "\\.bin$") || utils::strmatch(filename, "\\.lammpsbin$")) + binary = 1; if (platform::has_compress_extension(filename)) compressed = 1; } @@ -153,7 +152,7 @@ Dump::~Dump() delete[] format_int_user; delete[] format_bigint_user; - delete[] refresh; + delete[] idrefresh; delete[] skipvar; // format_column_user is deallocated by child classes that use it @@ -179,8 +178,7 @@ Dump::~Dump() // delete storage for caching file names if (maxfiles > 0) { - for (int idx=0; idx < numfiles; ++idx) - delete[] nameslist[idx]; + for (int idx = 0; idx < numfiles; ++idx) delete[] nameslist[idx]; delete[] nameslist; } @@ -196,6 +194,8 @@ Dump::~Dump() } } +// clang-format off + /* ---------------------------------------------------------------------- */ void Dump::init() @@ -288,11 +288,8 @@ void Dump::init() // search for refresh compute specified by dump_modify refresh if (refreshflag) { - int icompute; - for (icompute = 0; icompute < modify->ncompute; icompute++) - if (strcmp(refresh,modify->compute[icompute]->id) == 0) break; - if (icompute < modify->ncompute) irefresh = icompute; - else error->all(FLERR,"Dump could not find refresh compute ID"); + irefresh = modify->get_compute_by_id(idrefresh); + if (!irefresh) error->all(FLERR,"Dump could not find refresh compute ID {}", idrefresh); } // if skipflag, check skip variable @@ -531,7 +528,7 @@ void Dump::write() // trigger post-dump refresh by specified compute // currently used for incremental dump files - if (refreshflag) modify->compute[irefresh]->refresh(); + if (refreshflag) irefresh->refresh(); if (filewriter && fp != nullptr) write_footer(); diff --git a/src/dump.h b/src/dump.h index bae7dbd8c8..43baf96ccf 100644 --- a/src/dump.h +++ b/src/dump.h @@ -19,6 +19,7 @@ #include namespace LAMMPS_NS { +class Compute; class Dump : protected Pointers { friend class Output; @@ -45,15 +46,9 @@ class Dump : protected Pointers { void init(); virtual void write(); - virtual int pack_forward_comm(int, int *, double *, int, int *) - { - return 0; - } + virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; } virtual void unpack_forward_comm(int, int, double *) {} - virtual int pack_reverse_comm(int, int, double *) - { - return 0; - } + virtual int pack_reverse_comm(int, int, double *) { return 0; } virtual void unpack_reverse_comm(int, int *, double *) {} void modify_params(int, char **); @@ -94,9 +89,9 @@ class Dump : protected Pointers { bigint delaystep; - int refreshflag; // 1 if dump_modify refresh specified - char *refresh; // compute ID to invoke refresh() on - int irefresh; // index of compute + int refreshflag; // 1 if dump_modify refresh specified + char *idrefresh; // compute ID to invoke refresh() on + Compute *irefresh; // index of compute int skipflag; // 1 if skip condition defined char *skipvar; // name of variable to check for skip condition @@ -158,17 +153,11 @@ class Dump : protected Pointers { virtual void init_style() = 0; virtual void openfile(); - virtual int modify_param(int, char **) - { - return 0; - } + virtual int modify_param(int, char **) { return 0; } virtual void write_header(bigint) = 0; virtual int count(); virtual void pack(tagint *) = 0; - virtual int convert_string(int, double *) - { - return 0; - } + virtual int convert_string(int, double *) { return 0; } virtual void write_data(int, double *) = 0; virtual void write_footer() {} diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 1e60295bbe..c4f505d9f0 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -1768,7 +1768,7 @@ int DumpCustom::modify_param(int narg, char **arg) if (refreshflag) error->all(FLERR,"Dump_modify can only have one refresh"); refreshflag = 1; - refresh = argi.copy_name(); + idrefresh = argi.copy_name(); return 2; }