def test1(self): m1 = self.db.getMinimum(1) m2 = self.db.getMinimum(2) m3 = self.db.getMinimum(3) m4 = self.db.getMinimum(4) rcalc = RateCalculation(self.db.transition_states(), [m1], [m2], T=0.592) rcalc.compute_rates() self.assertAlmostEqual(rcalc.get_rate_AB(), 7106337458., delta=1e4) self.assertAlmostEqual(rcalc.get_rate_BA(), 1955395816., delta=1e4) rcalc = RateCalculation(self.db.transition_states(), [m1, m3], [m2, m4], T=0.592) rcalc.compute_rates() self.assertAlmostEqual(rcalc.get_rate_AB(), 8638736600., delta=1e4) self.assertAlmostEqual(rcalc.get_rate_BA(), 3499625167., delta=1e4) rla = RatesLinalg(self.db.transition_states(), [m1], [m2], T=0.592) rAB = rla.compute_rates() self.assertAlmostEqual(rAB, 7106337458., delta=1e4) rla = RatesLinalg(self.db.transition_states(), [m1, m3], [m2, m4], T=0.592) rAB = rla.compute_rates() self.assertAlmostEqual(rAB, 8638736600., delta=1e4)
def do_check_rates(self, A, B): rcalc = RateCalculation(self.db.transition_states(), A, B) rcalc.compute_rates() rAB = rcalc.get_rate_AB() rBA = rcalc.get_rate_BA() rla = RatesLinalg(self.db.transition_states(), A, B) rAB_la = rla.compute_rates() self.assertAlmostEqual(rAB, rAB_la, 7)
def _compute_rates(self): self.ui.label_status.setText("computing rates %s <-> %s" % (self.A, self.B)) T = float(self.ui.lineEdit_T.text()) calculator = RateCalculation(self.transition_states, self.A, self.B, T=T, use_fvib=True) calculator.compute_rates() rAB = calculator.get_rate_AB() rBA = calculator.get_rate_BA() self._add_result(self.A, self.B, rAB, rBA) self.ui.label_status.setText("")
def test1(self): m1 = self.db.getMinimum(1) m2 = self.db.getMinimum(2) m3 = self.db.getMinimum(3) m4 = self.db.getMinimum(4) rcalc = RateCalculation(self.db.transition_states(), [m1], [m2], T=0.592) rcalc.compute_rates() self.assertAlmostEqual(rcalc.get_rate_AB(), 7106337458., delta=1e4) self.assertAlmostEqual(rcalc.get_rate_BA(), 1955395816., delta=1e4) rcalc = RateCalculation(self.db.transition_states(), [m1,m3], [m2, m4], T=0.592) rcalc.compute_rates() self.assertAlmostEqual(rcalc.get_rate_AB(), 8638736600., delta=1e4) self.assertAlmostEqual(rcalc.get_rate_BA(), 3499625167., delta=1e4) rla = RatesLinalg(self.db.transition_states(), [m1], [m2], T=0.592) rAB = rla.compute_rates() self.assertAlmostEqual(rAB, 7106337458., delta=1e4) rla = RatesLinalg(self.db.transition_states(), [m1, m3], [m2, m4], T=0.592) rAB = rla.compute_rates() self.assertAlmostEqual(rAB, 8638736600., delta=1e4)