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Added get_thermo and extract_box; added get_natoms to documentation; added a "TODO" for all other functions to implement

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This commit is contained in:
Karl Hammond
2022-08-09 21:18:33 -05:00
parent fb2dd26d45
commit 7125682375
2 changed files with 256 additions and 48 deletions
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48
doc/src/Fortran.rst
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@ -184,6 +184,11 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
:f command: :f:func:`command`
:f commands_list: :f:func:`commands_list`
:f commands_string: :f:func:`commands_string`
:f get_natoms: :f:func:`get_natoms`
:f get_thermo: :f:func:`get_thermo`
:f extract_box: :f:func:`extract_box`
--------
.. f:function:: lammps(args[,comm])
@ -202,6 +207,8 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
:o integer comm [optional]: MPI communicator
:r lammps: an instance of the :f:type:`lammps` derived type
--------
.. f:subroutine:: close([finalize])
This method will close down the LAMMPS instance through calling
@ -211,6 +218,8 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
:o logical finalize [optional]: shut down the MPI environment of the LAMMPS library if true.
--------
.. f:function:: version()
This method returns the numeric LAMMPS version like :cpp:func:`lammps_version`
@ -226,6 +235,8 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
:p character(len=*) filename: name of file with LAMMPS commands
--------
.. f:subroutine:: command(cmd)
This method will call :cpp:func:`lammps_command` to have LAMMPS
@ -233,6 +244,8 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
:p character(len=*) cmd: single LAMMPS command
--------
.. f:subroutine:: commands_list(cmds)
This method will call :cpp:func:`lammps_commands_list` to have LAMMPS
@ -240,9 +253,44 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
:p character(len=*) cmd(:): list of LAMMPS input lines
--------
.. f:subroutine:: commands_string(str)
This method will call :cpp:func:`lammps_commands_string` to have LAMMPS
execute a block of commands from a string.
:p character(len=*) str: LAMMPS input in string
--------
.. f:function:: get_natoms()
This function will call :cpp:func:`lammps_get_natoms` and return the number
of atoms in the system.
:r real(C_double): number of atoms
--------
.. f:function:: get_thermo(name)
:p character(len=*) name: string with the name of the thermo keyword
:r real(C_double): value of the requested thermo property or 0.0_C_double
--------
.. f:subroutine:: extract_box(boxlo, boxhi, xy, yz, xz, pflags, boxflag)
:p real(c_double) boxlo [dimension(3),optional]: vector in which to store
lower-bounds of simulation box
:p real(c_double) boxhi [dimension(3),optional]: vector in which to store
upper-bounds of simulation box
:p real(c_double) xy [optional]: variable in which to store *xy* tilt factor
:p real(c_double) yz [optional]: variable in which to store *yz* tilt factor
:p real(c_double) xz [optional]: variable in which to store *xz* tilt factor
:p logical pflags [dimension(3),optional]: vector in which to store
periodicity flags (``.TRUE.`` means periodic in that dimension)
:p logical boxflag [optional]: variable in which to store boolean denoting
whether the box will change during a simulation
(``.TRUE.`` means box will change)