Python RateCalculation.compute_rates_and_committors Exemples

Exemple #1

    def do_check_committors(self, A, B):
        rcalc = RateCalculation(self.db.transition_states(), A, B)
        rcalc.compute_rates_and_committors()
        committors = rcalc.get_committors()

        rla = RatesLinalg(self.db.transition_states(), A, B)
        cla = rla.compute_committors()

        for m, qla in cla.items():
            self.assertAlmostEqual(committors[m], qla, 7)

Exemple #2

Fichier : test_graph_transformation_minima.py Projet : Mahdisadjadi/pele

 def do_check_committors(self, A, B):
     rcalc = RateCalculation(self.db.transition_states(), A, B)
     rcalc.compute_rates_and_committors()
     committors = rcalc.get_committors()
     
     rla = RatesLinalg(self.db.transition_states(), A, B)
     cla = rla.compute_committors()
     
     for m, qla in cla.iteritems():
         self.assertAlmostEqual(committors[m], qla, 7)