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 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)