| commit | 28013db1c1515f01c4d4acd64eb510ead4fef2db | |
| author | Berk Hess <hess@kth.se> | |
| Wed, 23 Mar 2016 13:57:40 +0000 (23 14:57 +0100) | ||
| committer | Mark Abraham <mark.j.abraham@gmail.com> | |
| Thu, 31 Mar 2016 09:43:49 +0000 (31 11:43 +0200) | ||
| tree | 414e7f8b414f2e6008cbb7f338ba6ca927fec6e1 | treesnapshot (tar.gz zip) |
| parent | 37b9cc24b2c7d8a2993d2d07d7adcddaee14fe45 | commitdiff |
Add option for external pull potential
An module other than the pull code can now provide the potential
and force for a pull coordinate, when the pull coordinate type is set
to external-potential. It is the responsibility of the module to call
a function that applies the scalar force to the atom in the groups
involved in th pull coordinate. A registering function has to be
called by the provider module at setup. This function checks the
consistency of the pull setup and checks a provider string the user
provided against the string of the providing module.
This functionality is intended to be used by the AWH module.
Removed the set_pull_coord_reference_value() function. Instead of
externally modifying the reference value, an external pull potential
should be used.
Change-Id: I231fe43fe3a2148a7a77d979b0fdb234d3de5c9b
An module other than the pull code can now provide the potential
and force for a pull coordinate, when the pull coordinate type is set
to external-potential. It is the responsibility of the module to call
a function that applies the scalar force to the atom in the groups
involved in th pull coordinate. A registering function has to be
called by the provider module at setup. This function checks the
consistency of the pull setup and checks a provider string the user
provided against the string of the providing module.
This functionality is intended to be used by the AWH module.
Removed the set_pull_coord_reference_value() function. Instead of
externally modifying the reference value, an external pull potential
should be used.
Change-Id: I231fe43fe3a2148a7a77d979b0fdb234d3de5c9b
12 files changed: