diff --git a/src/library.cpp b/src/library.cpp index 167c0c39b5..a6e4509c56 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -4914,7 +4914,9 @@ double **lammps_fix_external_get_force(void *handle, const char *id) This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and :cpp:func:`lammps_fix_external_get_force` to also set the contribution -to the global energy from the external code. +to the global energy from the external code. The value of the *eng* +argument will be stored in the fix and applied on the current and all +following timesteps until changed. Please see the documentation for :doc:`fix external ` for more information about how to use the fix and how to couple it with an @@ -4951,9 +4953,11 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double \verbatim embed:rst -This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and -:cpp:func:`lammps_fix_external_get_force` to also set the contribution -to the global virial from the external code. +This is a companion function to :cpp:func:`lammps_set_fix_external_callback` +to set the contribution to the global virial from the external code +as part of the callback function. For this to work, the handle to the +LAMMPS object must be passed as the *ptr* argument when registering the +callback function. Please see the documentation for :doc:`fix external ` for more information about how to use the fix and how to couple it with an @@ -4990,9 +4994,12 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double \verbatim embed:rst -This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and -:cpp:func:`lammps_fix_external_get_force` to also set the contribution -to the per-atom energy from the external code. +This is a companion function to :cpp:func:`lammps_set_fix_external_callback` +to set the per-atom energy contribution due to the fix from the external code +as part of the callback function. For this to work, the handle to the +LAMMPS object must be passed as the *ptr* argument when registering the +callback function. No check is made whether the sum of the +contributions are consistent with any global added energy. Please see the documentation for :doc:`fix external ` for more information about how to use the fix and how to couple it with an @@ -5029,9 +5036,12 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double \verbatim embed:rst -This is a companion function to :cpp:func:`lammps_set_fix_external_callback` and -:cpp:func:`lammps_fix_external_get_force` to also set the contribution -to the per-atom virial from the external code. +This is a companion function to :cpp:func:`lammps_set_fix_external_callback` +to set the per-atom virial contribution due to the fix from the external code +as part of the callback function. For this to work, the handle to the +LAMMPS object must be passed as the *ptr* argument when registering the +callback function. No check is made whether the sum of the +contributions are consistent with any globally added virial components. Please see the documentation for :doc:`fix external ` for more information about how to use the fix and how to couple it with an