From 232ebb89ab95fdc605028607de58c126401e67f3 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 14 May 2018 11:31:55 -0400 Subject: [PATCH] fix checking of pdep input --- rmgpy/rmg/main.py | 19 +++++++++++++++---- 1 file changed, 15 insertions(+), 4 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 69288ff37b8..b89575992a4 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -246,10 +246,21 @@ def checkInput(self): """ if self.pressureDependence: for index, reactionSystem in enumerate(self.reactionSystems): - assert (reactionSystem.T.value_si < self.pressureDependence.Tmax.value_si), "Reaction system T is above pressureDependence range." - assert (reactionSystem.T.value_si > self.pressureDependence.Tmin.value_si), "Reaction system T is below pressureDependence range." - assert (reactionSystem.P.value_si < self.pressureDependence.Pmax.value_si), "Reaction system P is above pressureDependence range." - assert (reactionSystem.P.value_si > self.pressureDependence.Pmin.value_si), "Reaction system P is below pressureDependence range." + if reactionSystem.T: + logging.info(reactionSystem.T) + assert (reactionSystem.T.value_si < self.pressureDependence.Tmax.value_si), "Reaction system T is above pressureDependence range." + assert (reactionSystem.T.value_si > self.pressureDependence.Tmin.value_si), "Reaction system T is below pressureDependence range." + else: + assert (reactionSystem.Trange[1].value_si < self.pressureDependence.Tmax.value_si), "Reaction system T is above pressureDependence range." + assert (reactionSystem.Trange[0].value_si > self.pressureDependence.Tmin.value_si), "Reaction system T is below pressureDependence range." + if reactionSystem.P: + assert (reactionSystem.P.value_si < self.pressureDependence.Pmax.value_si), "Reaction system P is above pressureDependence range." + assert (reactionSystem.P.value_si > self.pressureDependence.Pmin.value_si), "Reaction system P is below pressureDependence range." + else: + assert (reactionSystem.Prange[1].value_si < self.pressureDependence.Pmax.value_si), "Reaction system P is above pressureDependence range." + assert (reactionSystem.Prange[0].value_si > self.pressureDependence.Pmin.value_si), "Reaction system P is below pressureDependence range." + + assert any([not s.reactive for s in reactionSystem.initialMoleFractions.keys()]), \ "Pressure Dependence calculations require at least one inert (nonreacting) species for the bath gas."