document Fortran version of lammps_last_thermo
This commit is contained in:
Axel Kohlmeyer
@ -203,40 +203,62 @@ Below is an example demonstrating some of the possible uses.
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.. code-block:: fortran
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PROGRAM testprop
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USE LIBLAMMPS
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int64_t
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USE, INTRINSIC :: ISO_FORTRAN_ENV, ONLY : OUTPUT_UNIT
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TYPE(lammps) :: lmp
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INTEGER(KIND=c_int64_t), POINTER :: natoms
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REAL(KIND=c_double), POINTER :: dt
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INTEGER(KIND=c_int64_t), POINTER :: ntimestep
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REAL(KIND=c_double) :: pe, ke
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PROGRAM testprop
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USE LIBLAMMPS
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int64_t, c_int
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USE, INTRINSIC :: ISO_FORTRAN_ENV, ONLY : OUTPUT_UNIT
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TYPE(lammps) :: lmp
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INTEGER(KIND=c_int64_t), POINTER :: natoms, ntimestep, bval
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REAL(KIND=c_double), POINTER :: dt, dval
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INTEGER(KIND=c_int), POINTER :: nfield, typ, ival
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INTEGER(KIND=c_int) :: i
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CHARACTER(LEN=11) :: key
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REAL(KIND=c_double) :: pe, ke
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lmp = lammps()
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CALL lmp%file('in.sysinit')
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natoms = lmp%extract_global('natoms')
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WRITE(OUTPUT_UNIT,'(A,I0,A)') 'Running a simulation with ', natoms, ' atoms'
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WRITE(OUTPUT_UNIT,'(I0,A,I0,A,I0,A)') lmp%extract_setting('nlocal'), &
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' local and ', lmp%extract_setting('nghost'), ' ghost atoms. ', &
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lmp%extract_setting('ntypes'), ' atom types'
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lmp = lammps()
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CALL lmp%file('in.sysinit')
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natoms = lmp%extract_global('natoms')
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WRITE(OUTPUT_UNIT,'(A,I0,A)') 'Running a simulation with ', natoms, ' atoms'
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WRITE(OUTPUT_UNIT,'(I0,A,I0,A,I0,A)') lmp%extract_setting('nlocal'), &
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' local and ', lmp%extract_setting('nghost'), ' ghost atoms. ', &
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lmp%extract_setting('ntypes'), ' atom types'
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CALL lmp%command('run 2 post no')
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dt = lmp%extract_global('dt')
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ntimestep = lmp%extract_global('ntimestep')
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WRITE(OUTPUT_UNIT,'(A,I0,A,F4.1,A)') 'At step: ', ntimestep, &
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' Changing timestep from', dt, ' to 0.5'
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dt = 0.5_c_double
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CALL lmp%command('run 2 post no')
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CALL lmp%command('run 2 post no')
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WRITE(OUTPUT_UNIT,'(A,I0)') 'At step: ', ntimestep
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pe = lmp%get_thermo('pe')
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ke = lmp%get_thermo('ke')
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PRINT*, 'PE = ', pe
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PRINT*, 'KE = ', ke
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ntimestep = lmp%last_thermo('step', 0)
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nfield = lmp%last_thermo('num', 0)
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WRITE(OUTPUT_UNIT,'(A,I0,A,I0)') 'Last thermo output on step: ', ntimestep, &
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', number of fields: ', nfield
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DO i=1, nfield
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key = lmp%last_thermo('keyword',i)
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typ = lmp%last_thermo('type',i)
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IF (typ == lmp%dtype%i32) THEN
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ival = lmp%last_thermo('data',i)
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WRITE(OUTPUT_UNIT,*) key, ':', ival
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ELSE IF (typ == lmp%dtype%i64) THEN
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bval = lmp%last_thermo('data',i)
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WRITE(OUTPUT_UNIT,*) key, ':', bval
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ELSE IF (typ == lmp%dtype%r64) THEN
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dval = lmp%last_thermo('data',i)
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WRITE(OUTPUT_UNIT,*) key, ':', dval
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END IF
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END DO
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CALL lmp%close(.TRUE.)
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END PROGRAM testprop
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dt = lmp%extract_global('dt')
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ntimestep = lmp%extract_global('ntimestep')
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WRITE(OUTPUT_UNIT,'(A,I0,A,F4.1,A)') 'At step: ', ntimestep, &
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' Changing timestep from', dt, ' to 0.5'
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dt = 0.5_c_double
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CALL lmp%command('run 2 post no')
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WRITE(OUTPUT_UNIT,'(A,I0)') 'At step: ', ntimestep
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pe = lmp%get_thermo('pe')
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ke = lmp%get_thermo('ke')
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WRITE(OUTPUT_UNIT,*) 'PE = ', pe
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WRITE(OUTPUT_UNIT,*) 'KE = ', ke
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CALL lmp%close(.TRUE.)
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END PROGRAM testprop
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---------------
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@ -262,6 +284,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
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:ftype style: type(lammps_style)
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:f type: derived type to access lammps type constants
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:ftype type: type(lammps_type)
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:f dtype: derived type to access lammps data type constants
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:ftype dtype: type(lammps_dtype)
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:f close: :f:subr:`close`
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:ftype close: subroutine
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:f subroutine error: :f:subr:`error`
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@ -278,6 +302,8 @@ of the contents of the :f:mod:`LIBLAMMPS` Fortran interface to LAMMPS.
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:ftype get_natoms: function
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:f get_thermo: :f:func:`get_thermo`
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:ftype get_thermo: function
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:f last_thermo: :f:func:`last_thermo`
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:ftype last_thermo: function
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:f extract_box: :f:subr:`extract_box`
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:ftype extract_box: subroutine
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:f reset_box: :f:subr:`reset_box`
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@ -587,6 +613,96 @@ Procedures Bound to the :f:type:`lammps` Derived Type
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--------
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.. f:function:: last_thermo(what, index)
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This function will call :cpp:func:`lammps_last_thermo` and returns
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either a string or a pointer to a cached copy of LAMMPS last thermodynamic
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output, depending on the data requested through *what*. Note that *index*
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uses 1-based indexing to access thermo output columns.
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.. versionadded:: TBD
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Note that this function actually does not return a value, but rather
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associates the pointer on the left side of the assignment to point to
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internal LAMMPS data (with the exception of string data, which are
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copied and returned as ordinary Fortran strings). Pointers must be
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of the correct data type to point to said data (typically
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``INTEGER(c_int)``, ``INTEGER(c_int64_t)``, or ``REAL(c_double)``).
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The pointer being associated with LAMMPS data is type-checked at
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run-time via an overloaded assignment operator. The pointers
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returned by this function point to temporary, read-only data that may
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be overwritten at any time, so their target values need to be copied
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to local storage if they are supposed to persist.
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For example,
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.. code-block:: fortran
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PROGRAM thermo
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USE LIBLAMMPS
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int64_t, c_int
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TYPE(lammps) :: lmp
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INTEGER(KIND=c_int64_t), POINTER :: ntimestep, bval
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REAL(KIND=c_double), POINTER :: dval
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INTEGER(KIND=c_int), POINTER :: nfield, typ, ival
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INTEGER(KIND=c_int) :: i
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CHARACTER(LEN=11) :: key
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lmp = lammps()
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CALL lmp%file('in.sysinit')
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ntimestep = lmp%last_thermo('step', 0)
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nfield = lmp%last_thermo('num', 0)
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PRINT*, 'Last thermo output on step: ', ntimestep, ' Number of fields: ', nfield
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DO i=1, nfield
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key = lmp%last_thermo('keyword',i)
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typ = lmp%last_thermo('type',i)
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IF (typ == lmp%dtype%i32) THEN
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ival = lmp%last_thermo('data',i)
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PRINT*, key, ':', ival
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ELSE IF (typ == lmp%dtype%i64) THEN
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bval = lmp%last_thermo('data',i)
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PRINT*, key, ':', bval
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ELSE IF (typ == lmp%dtype%r64) THEN
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dval = lmp%last_thermo('data',i)
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PRINT*, key, ':', dval
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END IF
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END DO
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CALL lmp%close(.TRUE.)
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END PROGRAM thermo
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would extract the last timestep where thermo output was done and the number
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of columns it printed. Then it loops over the columns to print out column
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header keywords and the corresponding data.
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.. note::
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If :f:func:`last_thermo` returns a string, the string must have a length
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greater than or equal to the length of the string (not including the
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terminal ``NULL`` character) that LAMMPS returns. If the variable's
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length is too short, the string will be truncated. As usual in Fortran,
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strings are padded with spaces at the end. If you use an allocatable
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string, the string **must be allocated** prior to calling this function.
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:p character(len=\*) what: string with the name of the thermo keyword
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:p integer(c_int) index: 1-based column index
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:to: :cpp:func:`lammps_last_thermo`
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:r pointer [polymorphic]: pointer to LAMMPS data. The left-hand side of the
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assignment should be either a string (if expecting string data) or a
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C-compatible pointer (e.g., ``INTEGER(c_int), POINTER :: nlocal``) to the
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extracted property.
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.. warning::
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Modifying the data in the location pointed to by the returned pointer
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may lead to inconsistent internal data and thus may cause failures,
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crashes, or bogus simulations. In general, it is much better
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to use a LAMMPS input command that sets or changes these parameters.
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Using an input command will take care of all side effects and necessary
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updates of settings derived from such settings.
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--------
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.. f:subroutine:: extract_box([boxlo][, boxhi][, xy][, yz][, xz][, pflags][, boxflag])
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This subroutine will call :cpp:func:`lammps_extract_box`. All
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@ -764,13 +880,14 @@ Procedures Bound to the :f:type:`lammps` Derived Type
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.. note::
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If :f:func:`extract_global` returns a string, the string must have length
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greater than or equal to the length of the string (not including the
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terminal ``NULL`` character) that LAMMPS returns. If the variable's
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length is too short, the string will be truncated. As usual in Fortran,
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strings are padded with spaces at the end. If you use an allocatable
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string, the string **must be allocated** prior to calling this function,
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but you can automatically reallocate it to the correct length after the
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If :f:func:`extract_global` returns a string, the string must have
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a length greater than or equal to the length of the string (not
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including the terminal ``NULL`` character) that LAMMPS returns. If
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the variable's length is too short, the string will be
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truncated. As usual in Fortran, strings are padded with spaces at
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the end. If you use an allocatable string, the string **must be
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allocated** prior to calling this function, but you can
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automatically reallocate it to the correct length after the
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function returns, viz.,
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.. code-block :: fortran
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