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Merge branch 'master' into symbolic-atom-constants

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This commit is contained in:
Axel Kohlmeyer
2020-09-15 17:44:31 -04:00
parent 618b08dcfc cebf6d33ba
commit 0f6a34775c
1186 changed files with 8448 additions and 8360 deletions
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244
src/library.cpp
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@ -105,7 +105,7 @@ LAMMPS executable, and an MPI communicator for LAMMPS to run under.
Since the list of arguments is **exactly** as when called from the
command line, the first argument would be the name of the executable and
thus is otherwise ignored. However ``argc`` may be set to 0 and then
``argv`` may be ``NULL``. If MPI is not yet initialized, ``MPI_Init()``
``argv`` may be ``nullptr``. If MPI is not yet initialized, ``MPI_Init()``
will be called during creation of the LAMMPS class instance.
If for some reason the creation or initialization of the LAMMPS instance
@ -117,7 +117,7 @@ fails a null pointer is returned.
instance as return value. For backward compatibility it is still
possible to provide the address of a pointer variable as final
argument *ptr*\ . This use is deprecated and may be removed in
the future. The *ptr* argument may be ``NULL`` and is then ignored.
the future. The *ptr* argument may be ``nullptr`` and is then ignored.
.. note::
@ -133,12 +133,12 @@ fails a null pointer is returned.
* \param argv list of command line argument strings
* \param comm MPI communicator for this LAMMPS instance
* \param ptr pointer to a void pointer variable which serves
* as a handle; may be ``NULL``
* as a handle; may be ``nullptr``
* \return pointer to new LAMMPS instance cast to ``void *`` */
void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr)
{
LAMMPS *lmp = NULL;
LAMMPS *lmp = nullptr;
lammps_mpi_init();
#ifdef LAMMPS_EXCEPTIONS
@ -149,7 +149,7 @@ void *lammps_open(int argc, char **argv, MPI_Comm comm, void **ptr)
}
catch(LAMMPSException & e) {
fmt::print(stderr, "LAMMPS Exception: {}", e.message);
*ptr = (void *) NULL;
*ptr = nullptr;
}
#else
lmp = new LAMMPS(argc, argv, comm);
@ -183,14 +183,14 @@ fails a null pointer is returned.
instance as return value. For backward compatibility it is still
possible to provide the address of a pointer variable as final
argument *ptr*\ . This use is deprecated and may be removed in
the future. The *ptr* argument may be ``NULL`` and is then ignored.
the future. The *ptr* argument may be ``nullptr`` and is then ignored.
\endverbatim
*
* \param argc number of command line arguments
* \param argv list of command line argument strings
* \param ptr pointer to a void pointer variable
* which serves as a handle; may be ``NULL``
* which serves as a handle; may be ``nullptr``
* \return pointer to new LAMMPS instance cast to ``void *`` */
void *lammps_open_no_mpi(int argc, char **argv, void **ptr)
@ -275,7 +275,7 @@ void lammps_mpi_init()
if (!flag) {
// provide a dummy argc and argv for MPI_Init().
int argc = 1;
char *args[] = { (char *)"liblammps" , NULL };
char *args[] = { (char *)"liblammps" , nullptr };
char **argv = args;
MPI_Init(&argc,&argv);
}
@ -375,19 +375,19 @@ string, however, will be treated as part of the command and will **not**
start a second command. The function :cpp:func:`lammps_commands_string`
processes a string with multiple command lines.
The function returns the name of the command on success or ``NULL`` when
The function returns the name of the command on success or ``nullptr`` when
passing a string without a command.
\endverbatim
*
* \param handle pointer to a previously created LAMMPS instance
* \param cmd string with a single LAMMPS command
* \return string with parsed command name or ``NULL`` */
* \return string with parsed command name or ``nullptr`` */
char *lammps_command(void *handle, const char *cmd)
{
LAMMPS *lmp = (LAMMPS *) handle;
char *result = NULL;
char *result = nullptr;
BEGIN_CAPTURE
{
@ -671,7 +671,7 @@ double lammps_get_thermo(void *handle, const char *keyword)
This function (re-)initializes the simulation box and boundary
information and then assign the designated data to the locations in the
pointers passed as arguments. Any argument (except the first) may be
a NULL pointer and then will not be assigned.
a nullptr pointer and then will not be assigned.
\endverbatim
*
@ -1104,7 +1104,7 @@ to be either an ``int`` or an ``int64_t``. This is selected at
* \param handle pointer to a previously created LAMMPS instance
* \param name string with the name of the extracted property
* \return pointer (cast to ``void *``) to the location of the
requested property. NULL if name is not known. */
requested property. nullptr if name is not known. */
void *lammps_extract_global(void *handle, const char *name)
{
@ -1167,7 +1167,7 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"femtosecond") == 0) return (void *) &lmp->force->femtosecond;
if (strcmp(name,"qelectron") == 0) return (void *) &lmp->force->qelectron;
return NULL;
return nullptr;
}
/* ---------------------------------------------------------------------- */
@ -1196,7 +1196,7 @@ of the :cpp:func:`Atom::extract() <LAMMPS_NS::Atom::extract>` function.
* \param handle pointer to a previously created LAMMPS instance
* \param name string with the name of the extracted property
* \return pointer (cast to ``void *``) to the location of the
* requested data or ``NULL`` if not found. */
* requested data or ``nullptr`` if not found. */
void *lammps_extract_atom(void *handle, const char *name)
{
@ -1246,13 +1246,13 @@ X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N).
*
* \param handle pointer to a previously created LAMMPS instance
* \param n number of atoms, N, to be added to the system
* \param id pointer to N atom IDs; ``NULL`` will generate IDs
* \param id pointer to N atom IDs; ``nullptr`` will generate IDs
* \param type pointer to N atom types (required)
* \param x pointer to 3N doubles with x-,y-,z- positions
of the new atoms (required)
* \param v pointer to 3N doubles with x-,y-,z- velocities
of the new atoms (set to 0.0 if ``NULL``)
* \param image pointer to N imageint sets of image flags, or ``NULL``
of the new atoms (set to 0.0 if ``nullptr``)
* \param image pointer to N imageint sets of image flags, or ``nullptr``
* \param bexpand if 1, atoms outside of shrink-wrap boundaries will
still be created and not dropped and the box extended
* \return number of atoms created on success;
@ -1300,7 +1300,7 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type,
xdata[0] = x[3*i];
xdata[1] = x[3*i+1];
xdata[2] = x[3*i+2];
imageint * img = image ? image + i : NULL;
imageint * img = image ? image + i : nullptr;
tagint tag = id ? id[i] : 0;
// create atom only on MPI rank that would own it
@ -1321,7 +1321,7 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type,
// if no tags are given explicitly, create new and unique tags
if (id == NULL) atom->tag_extend();
if (id == nullptr) atom->tag_extend();
// reset box info, if extended when adding atoms.
@ -1365,7 +1365,7 @@ dimensions of the respective data. Since computes may provide multiple
kinds of data, it is required to set style and type flags representing
what specific data is desired. This also determines to what kind of
pointer the returned pointer needs to be cast to access the data
correctly. The function returns ``NULL`` if the compute ID is not found
correctly. The function returns ``nullptr`` if the compute ID is not found
or the requested data is not available or current. The following table
lists the available options.
@ -1453,7 +1453,7 @@ be used after other LAMMPS commands have been issued.
* \param type constant indicating type of data (scalar, vector,
or array) or size of rows or columns
* \return pointer (cast to ``void *``) to the location of the
* requested data or ``NULL`` if not found. */
* requested data or ``nullptr`` if not found. */
void *lammps_extract_compute(void *handle, char *id, int style, int type)
{
@ -1462,18 +1462,18 @@ void *lammps_extract_compute(void *handle, char *id, int style, int type)
BEGIN_CAPTURE
{
int icompute = lmp->modify->find_compute(id);
if (icompute < 0) return NULL;
if (icompute < 0) return nullptr;
Compute *compute = lmp->modify->compute[icompute];
if (style == LMP_STYLE_GLOBAL) {
if (type == LMP_TYPE_SCALAR) {
if (!compute->scalar_flag) return NULL;
if (!compute->scalar_flag) return nullptr;
if (compute->invoked_scalar != lmp->update->ntimestep)
compute->compute_scalar();
return (void *) &compute->scalar;
}
if ((type == LMP_TYPE_VECTOR) || (type == LMP_SIZE_VECTOR)) {
if (!compute->vector_flag) return NULL;
if (!compute->vector_flag) return nullptr;
if (compute->invoked_vector != lmp->update->ntimestep)
compute->compute_vector();
if (type == LMP_TYPE_VECTOR)
@ -1482,7 +1482,7 @@ void *lammps_extract_compute(void *handle, char *id, int style, int type)
return (void *) &compute->size_vector;
}
if ((type == LMP_TYPE_ARRAY) || (type == LMP_SIZE_ROWS) || (type == LMP_SIZE_COLS)) {
if (!compute->array_flag) return NULL;
if (!compute->array_flag) return nullptr;
if (compute->invoked_array != lmp->update->ntimestep)
compute->compute_array();
if (type == LMP_TYPE_ARRAY)
@ -1495,7 +1495,7 @@ void *lammps_extract_compute(void *handle, char *id, int style, int type)
}
if (style == LMP_STYLE_ATOM) {
if (!compute->peratom_flag) return NULL;
if (!compute->peratom_flag) return nullptr;
if (compute->invoked_peratom != lmp->update->ntimestep)
compute->compute_peratom();
if (type == LMP_TYPE_VECTOR) return (void *) compute->vector_atom;
@ -1504,7 +1504,7 @@ void *lammps_extract_compute(void *handle, char *id, int style, int type)
}
if (style == LMP_STYLE_LOCAL) {
if (!compute->local_flag) return NULL;
if (!compute->local_flag) return nullptr;
if (compute->invoked_local != lmp->update->ntimestep)
compute->compute_local();
if (type == LMP_TYPE_SCALAR) return (void *) &compute->size_local_rows; /* for backward compatibility */
@ -1516,7 +1516,7 @@ void *lammps_extract_compute(void *handle, char *id, int style, int type)
}
END_CAPTURE
return NULL;
return nullptr;
}
/* ---------------------------------------------------------------------- */
@ -1533,7 +1533,7 @@ Since individual fixes may provide multiple kinds of data, it is
required to set style and type flags representing what specific data is
desired. This also determines to what kind of pointer the returned
pointer needs to be cast to access the data correctly. The function
returns ``NULL`` if the fix ID is not found or the requested data is not
returns ``nullptr`` if the fix ID is not found or the requested data is not
available.
.. note::
@ -1637,7 +1637,7 @@ been issued.
* \param nrow row index (only used for global vectors and arrays)
* \param ncol column index (only used for global arrays)
* \return pointer (cast to ``void *``) to the location of the
* requested data or ``NULL`` if not found. */
* requested data or ``nullptr`` if not found. */
void *lammps_extract_fix(void *handle, char *id, int style, int type,
int nrow, int ncol)
@ -1647,34 +1647,34 @@ void *lammps_extract_fix(void *handle, char *id, int style, int type,
BEGIN_CAPTURE
{
int ifix = lmp->modify->find_fix(id);
if (ifix < 0) return NULL;
if (ifix < 0) return nullptr;
Fix *fix = lmp->modify->fix[ifix];
if (style == LMP_STYLE_GLOBAL) {
if (type == LMP_TYPE_SCALAR) {
if (!fix->scalar_flag) return NULL;
if (!fix->scalar_flag) return nullptr;
double *dptr = (double *) malloc(sizeof(double));
*dptr = fix->compute_scalar();
return (void *) dptr;
}
if (type == LMP_TYPE_VECTOR) {
if (!fix->vector_flag) return NULL;
if (!fix->vector_flag) return nullptr;
double *dptr = (double *) malloc(sizeof(double));
*dptr = fix->compute_vector(nrow);
return (void *) dptr;
}
if (type == LMP_TYPE_ARRAY) {
if (!fix->array_flag) return NULL;
if (!fix->array_flag) return nullptr;
double *dptr = (double *) malloc(sizeof(double));
*dptr = fix->compute_array(nrow,ncol);
return (void *) dptr;
}
if (type == LMP_SIZE_VECTOR) {
if (!fix->vector_flag) return NULL;
if (!fix->vector_flag) return nullptr;
return (void *) &fix->size_vector;
}
if ((type == LMP_SIZE_ROWS) || (type == LMP_SIZE_COLS)) {
if (!fix->array_flag) return NULL;
if (!fix->array_flag) return nullptr;
if (type == LMP_SIZE_ROWS)
return (void *) &fix->size_array_rows;
else
@ -1683,14 +1683,14 @@ void *lammps_extract_fix(void *handle, char *id, int style, int type,
}
if (style == LMP_STYLE_ATOM) {
if (!fix->peratom_flag) return NULL;
if (!fix->peratom_flag) return nullptr;
if (type == LMP_TYPE_VECTOR) return (void *) fix->vector_atom;
if (type == LMP_TYPE_ARRAY) return (void *) fix->array_atom;
if (type == LMP_SIZE_COLS) return (void *) &fix->size_peratom_cols;
}
if (style == LMP_STYLE_LOCAL) {
if (!fix->local_flag) return NULL;
if (!fix->local_flag) return nullptr;
if (type == LMP_TYPE_SCALAR) return (void *) &fix->size_local_rows;
if (type == LMP_TYPE_VECTOR) return (void *) fix->vector_local;
if (type == LMP_TYPE_ARRAY) return (void *) fix->array_local;
@ -1700,7 +1700,7 @@ void *lammps_extract_fix(void *handle, char *id, int style, int type,
}
END_CAPTURE
return NULL;
return nullptr;
}
/* ---------------------------------------------------------------------- */
@ -1714,9 +1714,9 @@ identified by its name. The variable must be either an *equal*\ -style
compatible or an *atom*\ -style variable. Variables of style *internal*
are compatible with *equal*\ -style variables and so are *python*\
-style variables, if they return a numeric value. The function returns
``NULL`` when a variable of the provided *name* is not found or of an
``nullptr`` when a variable of the provided *name* is not found or of an
incompatible style. The *group* argument is only used for *atom*\
-style variables and ignored otherwise. If set to ``NULL`` when
-style variables and ignored otherwise. If set to ``nullptr`` when
extracting data from and *atom*\ -style variable, the group is assumed
to be "all".
@ -1730,7 +1730,7 @@ to be "all".
.. code-block:: c
double *dptr = (double *) lammps_extract_variable(handle,name,NULL);
double *dptr = (double *) lammps_extract_variable(handle,name,nullptr);
double value = *dptr;
lammps_free((void *)dptr);
@ -1753,9 +1753,9 @@ values will not be updated, in case the variable is re-evaluated.
*
* \param handle pointer to a previously created LAMMPS instance
* \param name name of the variable
* \param group group-ID for atom style variable or ``NULL``
* \param group group-ID for atom style variable or ``nullptr``
* \return pointer (cast to ``void *``) to the location of the
* requested data or ``NULL`` if not found. */
* requested data or ``nullptr`` if not found. */
void *lammps_extract_variable(void *handle, char *name, char *group)
{
@ -1764,7 +1764,7 @@ void *lammps_extract_variable(void *handle, char *name, char *group)
BEGIN_CAPTURE
{
int ivar = lmp->input->variable->find(name);
if (ivar < 0) return NULL;
if (ivar < 0) return nullptr;
if (lmp->input->variable->equalstyle(ivar)) {
double *dptr = (double *) malloc(sizeof(double));
@ -1773,9 +1773,9 @@ void *lammps_extract_variable(void *handle, char *name, char *group)
}
if (lmp->input->variable->atomstyle(ivar)) {
if (group == NULL) group = (char *)"all";
if (group == nullptr) group = (char *)"all";
int igroup = lmp->group->find(group);
if (igroup < 0) return NULL;
if (igroup < 0) return nullptr;
int nlocal = lmp->atom->nlocal;
double *vector = (double *) malloc(nlocal*sizeof(double));
lmp->input->variable->compute_atom(ivar,igroup,vector,1,0);
@ -1784,7 +1784,7 @@ void *lammps_extract_variable(void *handle, char *name, char *group)
}
END_CAPTURE
return NULL;
return nullptr;
}
/* ---------------------------------------------------------------------- */
@ -1878,7 +1878,7 @@ void lammps_gather_atoms(void *handle, char *name,
int natoms = static_cast<int> (lmp->atom->natoms);
void *vptr = lmp->atom->extract(name);
if (vptr == NULL) {
if (vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name");
return;
}
@ -1888,8 +1888,8 @@ void lammps_gather_atoms(void *handle, char *name,
// MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgunpack) vector = (int *) vptr;
@ -1927,8 +1927,8 @@ void lammps_gather_atoms(void *handle, char *name,
lmp->memory->destroy(copy);
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
@ -2018,7 +2018,7 @@ void lammps_gather_atoms_concat(void *handle, char *name,
int natoms = static_cast<int> (lmp->atom->natoms);
void *vptr = lmp->atom->extract(name);
if (vptr == NULL) {
if (vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_gather_atoms: unknown property name");
return;
}
@ -2032,8 +2032,8 @@ void lammps_gather_atoms_concat(void *handle, char *name,
lmp->memory->create(displs,nprocs,"lib/gather:displs");
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgunpack) vector = (int *) vptr;
@ -2083,8 +2083,8 @@ void lammps_gather_atoms_concat(void *handle, char *name,
}
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
@ -2178,7 +2178,7 @@ void lammps_gather_atoms_subset(void *handle, char *name,
}
void *vptr = lmp->atom->extract(name);
if (vptr == NULL) {
if (vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_gather_atoms_subset: "
"unknown property name");
return;
@ -2189,8 +2189,8 @@ void lammps_gather_atoms_subset(void *handle, char *name,
// MPI_Allreduce with MPI_SUM to merge into data
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgunpack) vector = (int *) vptr;
@ -2236,8 +2236,8 @@ void lammps_gather_atoms_subset(void *handle, char *name,
lmp->memory->destroy(copy);
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
@ -2329,7 +2329,7 @@ void lammps_scatter_atoms(void *handle, char *name,
int natoms = static_cast<int> (lmp->atom->natoms);
void *vptr = lmp->atom->extract(name);
if(vptr == NULL) {
if(vptr == nullptr) {
lmp->error->warning(FLERR,
"lammps_scatter_atoms: unknown property name");
return;
@ -2340,8 +2340,8 @@ void lammps_scatter_atoms(void *handle, char *name,
// MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgpack) vector = (int *) vptr;
@ -2373,8 +2373,8 @@ void lammps_scatter_atoms(void *handle, char *name,
}
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
double *dptr = (double *) data;
@ -2457,7 +2457,7 @@ void lammps_scatter_atoms_subset(void *handle, char *name,
}
void *vptr = lmp->atom->extract(name);
if(vptr == NULL) {
if(vptr == nullptr) {
lmp->error->warning(FLERR,
"lammps_scatter_atoms_subset: unknown property name");
return;
@ -2468,8 +2468,8 @@ void lammps_scatter_atoms_subset(void *handle, char *name,
// MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgpack) vector = (int *) vptr;
@ -2507,8 +2507,8 @@ void lammps_scatter_atoms_subset(void *handle, char *name,
}
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
double *dptr = (double *) data;
@ -2598,7 +2598,7 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data)
void *vptr = lmp->atom->extract(name);
if (vptr==NULL && strstr(name,"f_") == name) { // fix
if (vptr==nullptr && strstr(name,"f_") == name) { // fix
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
@ -2629,7 +2629,7 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data)
}
if (vptr==NULL && strstr(name,"c_") == name) { // compute
if (vptr==nullptr && strstr(name,"c_") == name) { // compute
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
@ -2657,7 +2657,7 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data)
}
if (vptr==NULL && strstr(name,"d_") == name) { // property / atom
if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
fcid = lmp->atom->find_custom(&name[2], ltype);
if (fcid < 0) {
@ -2678,7 +2678,7 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data)
}
if (vptr == NULL) {
if (vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_gather: unknown property name");
return;
}
@ -2687,8 +2687,8 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data)
// use atom ID to insert each atom's values into copy
// MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID
if (type==0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
@ -2728,8 +2728,8 @@ void lammps_gather(void *ptr, char *name, int type, int count, void *data)
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
@ -2819,7 +2819,7 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data
void *vptr = lmp->atom->extract(name);
if (vptr==NULL && strstr(name,"f_") == name) { // fix
if (vptr==nullptr && strstr(name,"f_") == name) { // fix
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
@ -2851,7 +2851,7 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data
}
if (vptr==NULL && strstr(name,"c_") == name) { // compute
if (vptr==nullptr && strstr(name,"c_") == name) { // compute
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
@ -2879,7 +2879,7 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data
}
if (vptr==NULL && strstr(name,"d_") == name) { // property / atom
if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
fcid = lmp->atom->find_custom(&name[2], ltype);
if (fcid < 0) {
@ -2902,7 +2902,7 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data
}
if (vptr == NULL) {
if (vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_gather_concat: unknown property name");
return;
}
@ -2916,8 +2916,8 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data
lmp->memory->create(displs,nprocs,"lib/gather:displs");
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgunpack) vector = (int *) vptr;
@ -2967,8 +2967,8 @@ void lammps_gather_concat(void *ptr, char *name, int type, int count, void *data
}
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
@ -3064,7 +3064,7 @@ void lammps_gather_subset(void *ptr, char *name,
void *vptr = lmp->atom->extract(name);
if (vptr==NULL && strstr(name,"f_") == name) { // fix
if (vptr==nullptr && strstr(name,"f_") == name) { // fix
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
@ -3096,7 +3096,7 @@ void lammps_gather_subset(void *ptr, char *name,
}
if (vptr==NULL && strstr(name,"c_") == name) { // compute
if (vptr==nullptr && strstr(name,"c_") == name) { // compute
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
@ -3124,7 +3124,7 @@ void lammps_gather_subset(void *ptr, char *name,
}
if (vptr==NULL && strstr(name,"d_") == name) { // property / atom
if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
fcid = lmp->atom->find_custom(&name[2], ltype);
if (fcid < 0) {
@ -3147,7 +3147,7 @@ void lammps_gather_subset(void *ptr, char *name,
}
if (vptr == NULL) {
if (vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_gather_subset: "
"unknown property name");
return;
@ -3158,8 +3158,8 @@ void lammps_gather_subset(void *ptr, char *name,
// MPI_Allreduce with MPI_SUM to merge into data
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgunpack) vector = (int *) vptr;
@ -3205,8 +3205,8 @@ void lammps_gather_subset(void *ptr, char *name,
lmp->memory->destroy(copy);
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
@ -3306,7 +3306,7 @@ void lammps_scatter(void *ptr, char *name,
void *vptr = lmp->atom->extract(name);
if (vptr==NULL && strstr(name,"f_") == name) { // fix
if (vptr==nullptr && strstr(name,"f_") == name) { // fix
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
@ -3331,7 +3331,7 @@ void lammps_scatter(void *ptr, char *name,
}
if (vptr==NULL && strstr(name,"c_") == name) { // compute
if (vptr==nullptr && strstr(name,"c_") == name) { // compute
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
@ -3359,7 +3359,7 @@ void lammps_scatter(void *ptr, char *name,
}
if (vptr==NULL && strstr(name,"d_") == name) { // property / atom
if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
fcid = lmp->atom->find_custom(&name[2], ltype);
if (fcid < 0) {
@ -3379,7 +3379,7 @@ void lammps_scatter(void *ptr, char *name,
}
if(vptr == NULL) {
if(vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_scatter: unknown property name");
return;
}
@ -3389,8 +3389,8 @@ void lammps_scatter(void *ptr, char *name,
// MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgpack) vector = (int *) vptr;
@ -3422,8 +3422,8 @@ void lammps_scatter(void *ptr, char *name,
}
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
double *dptr = (double *) data;
@ -3508,7 +3508,7 @@ void lammps_scatter_subset(void *ptr, char *name,
void *vptr = lmp->atom->extract(name);
if (vptr==NULL && strstr(name,"f_") == name) { // fix
if (vptr==nullptr && strstr(name,"f_") == name) { // fix
fcid = lmp->modify->find_fix(&name[2]);
if (fcid < 0) {
@ -3533,7 +3533,7 @@ void lammps_scatter_subset(void *ptr, char *name,
}
if (vptr==NULL && strstr(name,"c_") == name) { // compute
if (vptr==nullptr && strstr(name,"c_") == name) { // compute
fcid = lmp->modify->find_compute(&name[2]);
if (fcid < 0) {
@ -3561,7 +3561,7 @@ void lammps_scatter_subset(void *ptr, char *name,
}
if (vptr==NULL && strstr(name,"d_") == name) { // property / atom
if (vptr==nullptr && strstr(name,"d_") == name) { // property / atom
fcid = lmp->atom->find_custom(&name[2], ltype);
if (fcid < 0) {
@ -3584,7 +3584,7 @@ void lammps_scatter_subset(void *ptr, char *name,
}
if(vptr == NULL) {
if(vptr == nullptr) {
lmp->error->warning(FLERR,"lammps_scatter_atoms_subset: "
"unknown property name");
return;
@ -3595,8 +3595,8 @@ void lammps_scatter_subset(void *ptr, char *name,
// MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID
if (type == 0) {
int *vector = NULL;
int **array = NULL;
int *vector = nullptr;
int **array = nullptr;
const int imgpack = (count == 3) && (strcmp(name,"image") == 0);
if ((count == 1) || imgpack) vector = (int *) vptr;
@ -3634,8 +3634,8 @@ void lammps_scatter_subset(void *ptr, char *name,
}
} else {
double *vector = NULL;
double **array = NULL;
double *vector = nullptr;
double **array = nullptr;
if (count == 1) vector = (double *) vptr;
else array = (double **) vptr;
double *dptr = (double *) data;
@ -3774,7 +3774,7 @@ included in the LAMMPS library in use.
*/
int lammps_config_package_count() {
int i = 0;
while(LAMMPS::installed_packages[i] != NULL) {
while(LAMMPS::installed_packages[i] != nullptr) {
++i;
}
return i;
@ -4021,7 +4021,7 @@ int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub,
LAMMPS * lmp = (LAMMPS *) handle;
Pair* pair = lmp->force->pair_match(style, exact, nsub);
if (pair != NULL) {
if (pair != nullptr) {
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList * list = lmp->neighbor->lists[i];
@ -4047,7 +4047,7 @@ int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub,
*/
int lammps_find_fix_neighlist(void* handle, char * id, int request) {
LAMMPS * lmp = (LAMMPS *) handle;
Fix* fix = NULL;
Fix* fix = nullptr;
const int nfix = lmp->modify->nfix;
// find fix with name
@ -4058,7 +4058,7 @@ int lammps_find_fix_neighlist(void* handle, char * id, int request) {
}
}
if (fix != NULL) {
if (fix != nullptr) {
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList * list = lmp->neighbor->lists[i];
@ -4084,7 +4084,7 @@ int lammps_find_fix_neighlist(void* handle, char * id, int request) {
*/
int lammps_find_compute_neighlist(void* handle, char * id, int request) {
LAMMPS * lmp = (LAMMPS *) handle;
Compute* compute = NULL;
Compute* compute = nullptr;
const int ncompute = lmp->modify->ncompute;
// find compute with name
@ -4095,7 +4095,7 @@ int lammps_find_compute_neighlist(void* handle, char * id, int request) {
}
}
if (compute == NULL) {
if (compute == nullptr) {
// find neigh list
for (int i = 0; i < lmp->neighbor->nlist; i++) {
NeighList * list = lmp->neighbor->lists[i];
@ -4142,14 +4142,14 @@ int lammps_neighlist_num_elements(void * handle, int idx) {
invalid idx or element value
* \param[out] numneigh number of neighbors of atom iatom or 0
* \param[out] neighbors pointer to array of neighbor atom local indices or
* NULL
* nullptr
*/
void lammps_neighlist_element_neighbors(void * handle, int idx, int element, int * iatom, int * numneigh, int ** neighbors) {
LAMMPS * lmp = (LAMMPS *) handle;
Neighbor * neighbor = lmp->neighbor;
*iatom = -1;
*numneigh = 0;
*neighbors = NULL;
*neighbors = nullptr;
if(idx < 0 || idx >= neighbor->nlist) {
return;