ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'master' into iss2345

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-09-15 14:06:16 -04:00
parent 5cbb54b844 b5832191d8
commit 326d9f398c
375 changed files with 11098 additions and 10093 deletions
Download Patch File Download Diff File Expand all files Collapse all files

40
src/library.cpp
View File

@ -69,7 +69,7 @@ using namespace LAMMPS_NS;
#ifdef LAMMPS_EXCEPTIONS
#define BEGIN_CAPTURE \
Error * error = lmp->error; \
Error *error = lmp->error; \
try
#define END_CAPTURE \
@ -594,7 +594,7 @@ double lammps_get_natoms(void *handle)
{
LAMMPS *lmp = (LAMMPS *) handle;
double natoms = static_cast<double> (lmp->atom->natoms);
double natoms = static_cast<double>(lmp->atom->natoms);
if (natoms > 9.0e15) return 0; // TODO:XXX why not -1?
return natoms;
}
@ -616,7 +616,7 @@ a double, so it can also return information that is computed on-the-fly.
* \param keyword string with the name of the thermo keyword
* \return value of the requested thermo property or 0.0 */
double lammps_get_thermo(void *handle, char *keyword)
double lammps_get_thermo(void *handle, const char *keyword)
{
LAMMPS *lmp = (LAMMPS *) handle;
double dval = 0.0;
@ -807,7 +807,7 @@ recognized, the function returns -1. Please also see :cpp:func:`lammps_extract_
* \param keyword string with the name of the thermo keyword
* \return value of the queried setting or -1 if unknown */
int lammps_extract_setting(void * handle, char *keyword)
int lammps_extract_setting(void *handle, const char *keyword)
{
LAMMPS *lmp = (LAMMPS *) handle;
@ -865,7 +865,8 @@ Please also see :cpp:func:`lammps_extract_setting`,
This table lists the supported names, their data types, length of the
data area, and a short description. The ``bigint`` type may be defined
to be either an ``int`` or an ``int64_t``. This is selected at
:ref:`compile time <size>`.
:ref:`compile time <size>` and can be queried through calling
:cpp:func:`lammps_extract_setting`.
.. list-table::
:header-rows: 1
@ -1073,7 +1074,7 @@ to be either an ``int`` or an ``int64_t``. This is selected at
* \return pointer (cast to ``void *``) to the location of the
requested property. nullptr if name is not known. */
void *lammps_extract_global(void *handle, char *name)
void *lammps_extract_global(void *handle, const char *name)
{
LAMMPS *lmp = (LAMMPS *) handle;
@ -1165,7 +1166,7 @@ of the :cpp:func:`Atom::extract() <LAMMPS_NS::Atom::extract>` function.
* \return pointer (cast to ``void *``) to the location of the
* requested data or ``nullptr`` if not found. */
void *lammps_extract_atom(void *handle, char *name)
void *lammps_extract_atom(void *handle, const char *name)
{
LAMMPS *lmp = (LAMMPS *) handle;
return lmp->atom->extract(name);
@ -3724,7 +3725,7 @@ specific :doc:`LAMMPS package <Packages>` provided as argument.
* \param name string with the name of the package
* \return 1 if included, 0 if not.
*/
int lammps_config_has_package(char * name) {
int lammps_config_has_package(const char *name) {
return Info::has_package(name) ? 1 : 0;
}
@ -3764,7 +3765,7 @@ the function returns 0 and *buffer* is set to an empty string, otherwise 1;
* \param buf_size size of the provided string buffer
* \return 1 if successful, otherwise 0
*/
int lammps_config_package_name(int idx, char * buffer, int buf_size) {
int lammps_config_package_name(int idx, char *buffer, int buf_size) {
int maxidx = lammps_config_package_count();
if ((idx < 0) || (idx >= maxidx)) {
buffer[0] = '\0';
@ -3788,14 +3789,14 @@ Valid categories are: *atom*\ , *integrate*\ , *minimize*\ ,
\endverbatim
*
* \param handle pointer to a previously created LAMMPS instance cast to ``void *``.
* \param category category of the style
* \param name name of the style
* \return 1 if included, 0 if not.
* \param category category of the style
* \param name name of the style
* \return 1 if included, 0 if not.
*/
int lammps_has_style(void * handle, char * category, char * name) {
int lammps_has_style(void *handle, const char *category, const char *name) {
LAMMPS *lmp = (LAMMPS *) handle;
Info info(lmp);
return info.has_style(category, name) ? 0 : 1;
return info.has_style(category, name) ? 1 : 0;
}
/* ---------------------------------------------------------------------- */
@ -3813,7 +3814,7 @@ categories.
* \param category category of styles
* \return number of styles in category
*/
int lammps_style_count(void * handle, char * category) {
int lammps_style_count(void *handle, const char *category) {
LAMMPS *lmp = (LAMMPS *) handle;
Info info(lmp);
return info.get_available_styles(category).size();
@ -3839,7 +3840,8 @@ Please see :cpp:func:`lammps_has_style` for a list of valid categories.
* \param buf_size size of the provided string buffer
* \return 1 if successful, otherwise 0
*/
int lammps_style_name(void* handle, char * category, int idx, char * buffer, int buf_size) {
int lammps_style_name(void *handle, const char *category, int idx,
char *buffer, int buf_size) {
LAMMPS *lmp = (LAMMPS *) handle;
Info info(lmp);
auto styles = info.get_available_styles(category);
@ -4265,10 +4267,10 @@ the failing MPI ranks to send messages.
* \param buf_size size of the provided string buffer
* \return 1 when all ranks had the error, 1 on a single rank error.
*/
int lammps_get_last_error_message(void *handle, char * buffer, int buf_size) {
int lammps_get_last_error_message(void *handle, char *buffer, int buf_size) {
#ifdef LAMMPS_EXCEPTIONS
LAMMPS * lmp = (LAMMPS *) handle;
Error * error = lmp->error;
LAMMPS *lmp = (LAMMPS *) handle;
Error *error = lmp->error;
if(!error->get_last_error().empty()) {
int error_type = error->get_last_error_type();