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added functionity to lib interface

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Steve Plimpton
2016-12-13 16:22:17 -07:00
parent fb3f597f41
commit ae5764beac
28 changed files with 386 additions and 160 deletions
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31
doc/src/Section_howto.txt
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@ -1936,18 +1936,22 @@ documentation in the src/library.cpp file for details, including
which quantities can be queried by name:
void *lammps_extract_global(void *, char *)
void lammps_extract_box(void *, double *, double *,
double *, double *, double *, int *, int *)
void *lammps_extract_atom(void *, char *)
void *lammps_extract_compute(void *, char *, int, int)
void *lammps_extract_fix(void *, char *, int, int, int, int)
void *lammps_extract_variable(void *, char *, char *) :pre
int lammps_set_variable(void *, char *, char *)
double lammps_get_thermo(void *, char *) :pre
void lammps_reset_box(void *, double *, double *, double, double, double)
int lammps_set_variable(void *, char *, char *) :pre
double lammps_get_thermo(void *, char *)
int lammps_get_natoms(void *)
void lammps_gather_atoms(void *, double *)
void lammps_scatter_atoms(void *, double *) :pre
void lammps_create_atoms(void *, int, tagint *, int *, double *, double *) :pre
void lammps_create_atoms(void *, int, tagint *, int *, double *, double *,
imageint *, int) :pre
The extract functions return a pointer to various global or per-atom
quantities stored in LAMMPS or to values calculated by a compute, fix,
@ -1957,10 +1961,16 @@ the other extract functions, the underlying storage may be reallocated
as LAMMPS runs, so you need to re-call the function to assure a
current pointer or returned value(s).
The lammps_reset_box() function resets the size and shape of the
simulation box, e.g. as part of restoring a previously extracted and
saved state of a simulation.
The lammps_set_variable() function can set an existing string-style
variable to a new string value, so that subsequent LAMMPS commands can
access the variable. The lammps_get_thermo() function returns the
current value of a thermo keyword as a double.
access the variable.
The lammps_get_thermo() function returns the current value of a thermo
keyword as a double precision value.
The lammps_get_natoms() function returns the total number of atoms in
the system and can be used by the caller to allocate space for the
@ -1973,10 +1983,13 @@ passed by the caller, to each atom owned by individual processors.
The lammps_create_atoms() function takes a list of N atoms as input
with atom types and coords (required), an optionally atom IDs and
velocities. It uses the coords of each atom to assign it as a new
atom to the processor that owns it. Additional properties for the new
atoms can be assigned via the lammps_scatter_atoms() or
lammps_extract_atom() functions.
velocities and image flags. It uses the coords of each atom to assign
it as a new atom to the processor that owns it. This function is
useful to add atoms to a simulation or (in tandem with
lammps_reset_box()) to restore a previously extracted and saved state
of a simulation. Additional properties for the new atoms can then be
assigned via the lammps_scatter_atoms() or lammps_extract_atom()
functions.
The examples/COUPLE and python directories have example C++ and C and
Python codes which show how a driver code can link to LAMMPS as a