grompp fails to warn about .mdp values with the wrong type - Redmine #1893

For example,

init_lambda_values = 0.35

is silently interpreted as 0.

(from redmine: issue id 1893, created on 2016-01-27 by mark.j.abraham, closed on 2016-02-03)

• Relations:
  • relates #1026 (closed)
• Changesets:
  • Revision 937fd932324c73d3881e1f5b431740313dff4a82 by Mark Abraham on 2016-01-27T21:54:39Z:

Make sc-power an integer like it needs to be

This means it can pass the new check.

Refs #1893

Change-Id: I652f383e5914a6475e1640ec8842b7b6cfc8f1d3

• Revision d0071abf by Mark Abraham on 2016-02-03T12:41:59Z:

Fix grompp not warning when .mdp values have wrong types

With old code, e.g. init_lambda_state = 0.35 was silently
interpreted as 0.

Added some comments and TODOs.

Added unit tests for some simple parts of the the functionality that
needed to be fixed. Extended the interface of warninp_t to permit
sound testing.

Fixes #1893

Change-Id: I425798daa8ed3a391cde49ba4a2d3d352d682f8f

• Revision fe436f74 by Mark Abraham on 2017-02-02T21:35:39Z:

Clarify use of tau-p and pcoupltype

grompp used to permit "tau-p = 5 5" which is misleading. The recent
fix for #1893 leads to the user receiving a grompp warning, so this
improves the docs to make clear that pressure coupling is not
implemented like temperature coupling (where different time constants
might be used).

Refs #1893

Change-Id: I8328b30a12689795c7af2d12dfc94db11b78a03a