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more library interface argument checking and error handling

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This commit is contained in:
Axel Kohlmeyer
2025-03-24 05:25:11 -04:00
parent e0322b96ec
commit 350fa4ddec
1 changed files with 162 additions and 44 deletions
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206
src/library.cpp
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@ -2184,6 +2184,7 @@ void *lammps_extract_pair(void * handle, const char *name)
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return nullptr;
}
if (!name) return nullptr;
int dim = -1;
return lmp->force->pair->extract(name, dim);
@ -2217,6 +2218,8 @@ int lammps_map_atom(void *handle, const void *id)
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return -1;
}
if (!id) return -1;
auto tag = (const tagint *) id;
if (lmp->atom->map_style > Atom::MAP_NONE)
return lmp->atom->map(*tag);
@ -6042,12 +6045,19 @@ int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) {
int lammps_find_compute_neighlist(void *handle, const char *id, int reqid) {
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->neighbor || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return -1;
}
if (!id) return -1;
auto compute = lmp->modify->get_compute_by_id(id);
if (!compute) return -1;
if (!compute) lmp->error->all(FLERR, Error::NOLASTLINE,
"{}(): Compute {} does not exist", FNERR, id);
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList * list = lmp->neighbor->lists[i];
NeighList *list = lmp->neighbor->lists[i];
if ((list->requestor_type == NeighList::COMPUTE)
&& (compute == list->requestor)
&& (list->id == reqid) ) return i;
@ -6066,13 +6076,17 @@ int lammps_find_compute_neighlist(void *handle, const char *id, int reqid) {
*/
int lammps_neighlist_num_elements(void *handle, int idx) {
auto lmp = (LAMMPS *) handle;
Neighbor * neighbor = lmp->neighbor;
if (!lmp || !lmp->error || !lmp->neighbor) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
Neighbor *neighbor = lmp->neighbor;
if (idx < 0 || idx >= neighbor->nlist) {
return -1;
}
NeighList * list = neighbor->lists[idx];
NeighList *list = neighbor->lists[idx];
return list->inum;
}
@ -6091,8 +6105,14 @@ int lammps_neighlist_num_elements(void *handle, int idx) {
void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom,
int *numneigh, int **neighbors) {
auto lmp = (LAMMPS *) handle;
Neighbor * neighbor = lmp->neighbor;
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->neighbor) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!iatom || !numneigh || !neighbors) return;
Neighbor *neighbor = lmp->neighbor;
*iatom = -1;
*numneigh = 0;
*neighbors = nullptr;
@ -6101,7 +6121,7 @@ void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int
return;
}
NeighList * list = neighbor->lists[idx];
NeighList *list = neighbor->lists[idx];
if (element < 0 || element >= list->inum) {
return;
@ -6136,6 +6156,11 @@ growing with every new LAMMPS release.
int lammps_version(void *handle)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
return lmp->num_ver;
}
@ -6162,7 +6187,8 @@ string is typically a few hundred bytes long.
void lammps_get_os_info(char *buffer, int buf_size)
{
if (buf_size <=0) return;
if (!buffer || (buf_size <=0)) return;
buffer[0] = buffer[buf_size-1] = '\0';
std::string txt = platform::os_info() + "\n";
txt += platform::compiler_info();
@ -6329,6 +6355,7 @@ specific :doc:`LAMMPS package <Packages>` provided as argument.
* \return 1 if included, 0 if not.
*/
int lammps_config_has_package(const char *name) {
if (!name) return 0;
return Info::has_package(name) ? 1 : 0;
}
@ -6369,6 +6396,8 @@ the function returns 0 and *buffer* is set to an empty string, otherwise 1;
* \return 1 if successful, otherwise 0
*/
int lammps_config_package_name(int idx, char *buffer, int buf_size) {
if (!buffer) return 0;
int maxidx = lammps_config_package_count();
if ((idx < 0) || (idx >= maxidx)) {
buffer[0] = '\0';
@ -6450,7 +6479,8 @@ string can be several kilobytes long, if multiple devices are present.
void lammps_get_gpu_device_info(char *buffer, int buf_size)
{
if (buf_size <= 0) return;
if (!buffer || (buf_size <= 0)) return;
buffer[0] = buffer[buf_size-1] = '\0';
std::string devinfo = Info::get_gpu_device_info();
strncpy(buffer, devinfo.c_str(), buf_size-1);
@ -6475,6 +6505,12 @@ Valid categories are: *atom*\ , *integrate*\ , *minimize*\ ,
*/
int lammps_has_style(void *handle, const char *category, const char *name) {
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
if (!category || !name) return 0;
Info info(lmp);
return info.has_style(category, name) ? 1 : 0;
}
@ -6496,6 +6532,12 @@ categories.
*/
int lammps_style_count(void *handle, const char *category) {
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
if (!category) return 0;
Info info(lmp);
return info.get_available_styles(category).size();
}
@ -6521,6 +6563,12 @@ int lammps_style_count(void *handle, const char *category) {
*/
int lammps_style_name(void *handle, const char *category, int idx, char *buffer, int buf_size) {
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
if (!category || !buffer) return 0;
Info info(lmp);
auto styles = info.get_available_styles(category);
@ -6554,6 +6602,12 @@ the given *name* exists. Valid categories are: *compute*\ , *dump*\ ,
*/
int lammps_has_id(void *handle, const char *category, const char *name) {
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify || !lmp->output || !lmp->group || !lmp->atom
|| !lmp->domain || !lmp->input || !lmp->input->variable) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
if (!category || !name) return 0;
if (strcmp(category,"compute") == 0) {
if (lmp->modify->get_compute_by_id(name)) return 1;
@ -6594,6 +6648,13 @@ categories.
*/
int lammps_id_count(void *handle, const char *category) {
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify || !lmp->output || !lmp->group || !lmp->atom
|| !lmp->domain || !lmp->input || !lmp->input->variable) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
if (!category) return 0;
if (strcmp(category,"compute") == 0) {
return lmp->modify->get_compute_list().size();
} else if (strcmp(category,"dump") == 0) {
@ -6638,7 +6699,12 @@ set to an empty string, otherwise 1.
*/
int lammps_id_name(void *handle, const char *category, int idx, char *buffer, int buf_size) {
auto lmp = (LAMMPS *) handle;
if (idx < 0) return 0;
if (!lmp || !lmp->error || !lmp->modify || !lmp->output || !lmp->group || !lmp->atom
|| !lmp->domain || !lmp->input || !lmp->input->variable) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return 0;
}
if (!buffer || !category || (idx < 0)) return 0;
if (strcmp(category,"compute") == 0) {
auto icompute = lmp->modify->get_compute_by_index(idx);
@ -6733,12 +6799,13 @@ set to an empty string, otherwise 1.
int lammps_plugin_name(int idx, char *stylebuf, char *namebuf, int buf_size)
{
#if defined(LMP_PLUGIN)
if (!stylebuf || !namebuf) return 0;
stylebuf[0] = namebuf[0] = '\0';
const lammpsplugin_t *plugin = plugin_get_info(idx);
if (plugin) {
strncpy(stylebuf,plugin->style,buf_size);
strncpy(namebuf,plugin->name,buf_size);
strncpy(stylebuf, plugin->style, buf_size);
strncpy(namebuf, plugin->name, buf_size);
return 1;
}
#endif
@ -6857,20 +6924,28 @@ external code.
* \param funcptr pointer to callback function
* \param ptr pointer to object in calling code, passed to callback function as first argument */
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr, void *ptr)
void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalFnPtr funcptr,
void *ptr)
{
auto lmp = (LAMMPS *) handle;
auto callback = (FixExternal::FnPtr) funcptr;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id || !ptr) return;
auto callback = (FixExternal::FnPtr) funcptr;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Cannot find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
auto fext = dynamic_cast<FixExternal *>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} is not of style external", FNERR, id);
fext->set_callback(callback, ptr);
}
END_CAPTURE
@ -6921,15 +6996,22 @@ external code.
double **lammps_fix_external_get_force(void *handle, const char *id)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return nullptr;
}
if (!id) return nullptr;
double **fexternal = nullptr;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} is not of style external", FNERR, id);
int tmp;
fexternal = (double **)fix->extract("fexternal",tmp);
@ -6969,16 +7051,22 @@ external code.
void lammps_fix_external_set_energy_global(void *handle, const char *id, double eng)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id) return;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
auto fext = dynamic_cast<FixExternal*>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "Fix {} is not of style external", FNERR, id);
fext->set_energy_global(eng);
}
END_CAPTURE
@ -7017,16 +7105,22 @@ external code.
void lammps_fix_external_set_virial_global(void *handle, const char *id, double *virial)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id || !virial) return;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
auto fext = dynamic_cast<FixExternal*>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} is not of style external", FNERR, id);
auto fext = dynamic_cast<FixExternal*>(fix);
fext->set_virial_global(virial);
}
END_CAPTURE
@ -7065,16 +7159,22 @@ external code.
void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double *eng)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id || !eng) return;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
auto fext = dynamic_cast<FixExternal*>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "Fix {} is not of style external", FNERR, id);
fext->set_energy_peratom(eng);
}
END_CAPTURE
@ -7116,16 +7216,22 @@ external code.
void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double **virial)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id || !virial) return;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
auto fext = dynamic_cast<FixExternal*>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} is not of style external", FNERR, id);
auto fext = dynamic_cast<FixExternal*>(fix);
fext->set_virial_peratom(virial);
}
END_CAPTURE
@ -7160,16 +7266,22 @@ external code.
void lammps_fix_external_set_vector_length(void *handle, const char *id, int len)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id) return;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
auto fext = dynamic_cast<FixExternal*>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} is not of style external", FNERR, id);
fext->set_vector_length(len);
}
END_CAPTURE
@ -7214,16 +7326,22 @@ external code.
void lammps_fix_external_set_vector(void *handle, const char *id, int idx, double val)
{
auto lmp = (LAMMPS *) handle;
if (!lmp || !lmp->error || !lmp->modify) {
lammps_last_global_errormessage = fmt::format("ERROR: {}(): Invalid LAMMPS handle\n", FNERR);
return;
}
if (!id) return;
BEGIN_CAPTURE
{
auto fix = lmp->modify->get_fix_by_id(id);
if (!fix) lmp->error->all(FLERR,"Can not find fix with ID '{}'!", id);
if (!fix)
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} does not exist", FNERR, id);
if (strcmp("external",fix->style) != 0)
lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
auto fext = dynamic_cast<FixExternal*>(fix);
if (!fext || (strcmp("external",fix->style) != 0))
lmp->error->all(FLERR, Error::NOLASTLINE, "{}(): Fix {} is not of style external", FNERR, id);
auto fext = dynamic_cast<FixExternal*>(fix);
fext->set_vector(idx, val);
}
END_CAPTURE