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1.1.4. Per-atom properties

This section documents the following functions:

int lammps_extract_atom_datatype(void *handle, const char *name)

Get data type of a LAMMPS per-atom property

Added in version 18Sep2020.

This function returns an integer that encodes the data type of the per-atom property with the specified name. See _LMP_DATATYPE_CONST for valid values. Callers of lammps_extract_atom() can use this information to decide how to cast the void * pointer and access the data. In addition, lammps_extract_atom_size() can be used to get information about the vector or array dimensions.

Parameters:

  • handle – pointer to a previously created LAMMPS instance

  • name – string with the name of the extracted property

Returns:

integer constant encoding the data type of the property or -1 if not found.

int lammps_extract_atom_size(void *handle, const char *name, int type)

Get dimension info of a LAMMPS per-atom property

Added in version 19Nov2024.

This function returns an integer with the size of the per-atom property with the specified name. This allows to accurately determine the size of the per-atom data vectors or arrays. For per-atom arrays, the type argument is required to return either the number of rows or the number of columns. It is ignored for per-atom vectors.

Callers of lammps_extract_atom() can use this information in combination with the result from lammps_extract_atom_datatype() to decide how to cast the void * pointer and access the data.

Parameters:

  • handle – pointer to a previously created LAMMPS instance

  • name – string with the name of the extracted property

  • type – either LMP_SIZE_ROWS or LMP_SIZE_COLS if name refers to a per-atom array otherwise ignored

Returns:

integer with the size of the vector or array dimension or -1

void *lammps_extract_atom(void *handle, const char *name)

Get pointer to a LAMMPS per-atom property.

This function returns a pointer to the location of per-atom properties (and per-atom-type properties in the case of the ‘mass’ keyword). Per-atom data is distributed across sub-domains and thus MPI ranks. The returned pointer is cast to void * and needs to be cast to a pointer of data type that the entity represents. You can use the functions lammps_extract_atom_datatype() and lammps_extract_atom_size() to determine data type, dimensions and sizes of the storage pointed to by the returned pointer.

A table with supported keywords is included in the documentation of the Atom::extract() function.

Warning

The pointers returned by this function are generally not persistent since per-atom data may be re-distributed, re-allocated, and re-ordered at every re-neighboring operation.

Parameters:

  • handle – pointer to a previously created LAMMPS instance

  • name – string with the name of the extracted property

Returns:

pointer (cast to void *) to the location of the requested data or NULL if not found.