Unverified Commit 3c7eef3d authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
Browse files

Check units for LocalEnergyMinimizer.minimize() (#4035)

parent 13b93e62
...@@ -58,7 +58,7 @@ public: ...@@ -58,7 +58,7 @@ public:
* @param context a Context specifying the System to minimize and the initial particle positions * @param context a Context specifying the System to minimize and the initial particle positions
* @param tolerance this specifies how precisely the energy minimum must be located. Minimization * @param tolerance this specifies how precisely the energy minimum must be located. Minimization
* will be halted once the root-mean-square value of all force components reaches * will be halted once the root-mean-square value of all force components reaches
* this tolerance. The default value is 10. * this tolerance (in kJ/mol/nm). The default value is 10.
* @param maxIterations the maximum number of iterations to perform. If this is 0, minimation is continued * @param maxIterations the maximum number of iterations to perform. If this is 0, minimation is continued
* until the results converge without regard to how many iterations it takes. The * until the results converge without regard to how many iterations it takes. The
* default value is 0. * default value is 0.
......
...@@ -506,4 +506,5 @@ UNITS = { ...@@ -506,4 +506,5 @@ UNITS = {
("NoseHooverIntegrator", "setMaximumPairDistance") : (None, ("unit.nanometer",)), ("NoseHooverIntegrator", "setMaximumPairDistance") : (None, ("unit.nanometer",)),
("DrudeNoseHooverIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()), ("DrudeNoseHooverIntegrator", "getMaxDrudeDistance") : ("unit.nanometer", ()),
("DrudeNoseHooverIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)), ("DrudeNoseHooverIntegrator", "setMaxDrudeDistance") : (None, ("unit.nanometer",)),
("LocalEnergyMinimizer", "minimize") : (None, (None, "unit.kilojoules_per_mole/unit.nanometer", None)),
} }
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