def test1dsplineeval_singlepoint(self):
out = eval.evalMultivarSpline(self.spline, (240, ))
self.assertEqual(1, out.size, 'Output has too many values')
mlout = self.mlout[
0] # pick out just the upper left corner of the output
self.assertTrue(np.allclose(out, mlout, rtol=0, atol=1e-11),
'output not within absolute tolerances')
self.assertTrue(np.allclose(out, mlout, rtol=1e-12, atol=0),
'output not within relative tolerances')
def test2dsplineeval_singlepoint(self):
out = eval.evalMultivarSpline(self.spline, (0.1, 250))
self.assertEqual(1, out.size, 'Output has too many values')
mlout = self.mlout[0][0]
if not (np.allclose(out, mlout, rtol=0,
atol=1e-10) # check both abs and rel differences
and np.allclose(out, mlout, rtol=1e-10, atol=0)):
absDiffs = np.absolute(out - mlout)
relDiffs = absDiffs / np.absolute(mlout)
self.fail('Output has absolute differences as large as ' + str(np.max(absDiffs)) + \
' and relative differences as large as ' + str(np.max(relDiffs)) + '.\n')
def test2dsplineeval(self):
x = np.empty(2, np.object)
x[0] = np.logspace(-1, 3.7, 50)
x[1] = np.linspace(250, 800, 20)
out = eval.evalMultivarSpline(self.spline, x)
self.assertEqual(out.shape, self.mlout.shape, 'shapes not equal')
if not (np.allclose(out, self.mlout, rtol=0,
atol=1e-10) # check both abs and rel differences
and np.allclose(out, self.mlout, rtol=1e-10, atol=0)):
absDiffs = np.absolute(out - self.mlout)
relDiffs = absDiffs / np.absolute(self.mlout)
self.fail('Output has absolute differences as large as ' + str(np.max(absDiffs)) + \
' and relative differences as large as ' + str(np.max(relDiffs)) + '.\n')
def test1dsplineeval_grid(self):
x = np.empty(
1, np.object
) # sadly, must do this so numpy won't nest or unnest against your will
x[0] = np.arange(240, 501, 20) # in Matlab, a = 240:20:500;
out = eval.evalMultivarSpline(self.spline, x)
self.assertEqual(out.shape, self.mlout.shape, 'shapes not equal')
if not (np.allclose(out, self.mlout, rtol=0,
atol=1e-10) # check both abs and rel differences
and np.allclose(out, self.mlout, rtol=1e-10, atol=0)):
absDiffs = np.absolute(out - self.mlout)
relDiffs = absDiffs / np.absolute(self.mlout)
self.fail('Output has absolute differences as large as ' + str(np.max(absDiffs)) + \
' and relative differences as large as ' + str(np.max(relDiffs)) + '.\n')
def test3dsplineeval(self):
x = np.empty(3, np.object)
x[0] = np.arange(.1, 8001, 10)
x[1] = np.arange(239, 502, 5)
x[2] = np.arange(0, 8.1, .5)
out = eval.evalMultivarSpline(self.spline, x)
self.assertEqual(out.shape, self.mlout.shape, 'shapes not equal')
# unfortunately, the three rounds of estimations that go on with a 3d spline result in more error
if not (np.allclose(out, self.mlout, rtol=0,
atol=2e-9) # check both abs and rel differences
and np.allclose(out, self.mlout, rtol=1e-10, atol=0)):
absDiffs = np.absolute(out - self.mlout)
relDiffs = absDiffs / np.absolute(self.mlout)
self.fail('Output has absolute differences as large as ' +
str(np.max(absDiffs)) +
' and relative differences as large as ' +
str(np.max(relDiffs)) + '.\n')
def test3dsplineeval_singlepoint_arrofarr(self):
x = np.empty(3, np.object)
for i in np.arange(0, 3):
x[i] = np.empty((1, ), float)
x[0][0] = 0.1
x[1][0] = 244
x[2][0] = 1
out = eval.evalMultivarSpline(self.spline, x)
self.assertEqual(1, out.size, 'Output has too many values')
mlout = self.mlout[0][1][2]
if not (np.allclose(out, mlout, rtol=0,
atol=2e-9) # check both abs and rel differences
and np.allclose(out, mlout, rtol=1e-10, atol=0)):
absDiffs = np.absolute(out - mlout)
relDiffs = absDiffs / np.absolute(mlout)
self.fail('Output has absolute differences as large as ' +
str(np.max(absDiffs)) +
' and relative differences as large as ' +
str(np.max(relDiffs)) + '.\n')
def getDerivatives(gibbsSp, PTM, dimCt, tdvSpec, verbose=False):
"""
:param gibbsSp: The Gibbs energy spline
:param PTM: The pressure, temperature[, molality] points at which the spine should be evaluated
:param dimCt: 2 if a PT spline, 3 if a PTM spline
:param tdvSpec: The expanded TDVSpec describing the thermodynamic variables to be calculated
:param verbose: True to output timings
:return: Gibbs energy derivatives necessary to calculate the tdvs listed in the tdvSpec
"""
GibbsDerivs = _createGibbsDerivativesClass(tdvSpec)
out = GibbsDerivs()
reqderivs = {d for t in tdvSpec for d in t.reqDerivs} # get set of derivative names that are needed
getDerivSpec = lambda dn: next(d for d in statevars.derivatives if d.name == dn)
for rd in reqderivs:
derivDirective = _buildDerivDirective(getDerivSpec(rd), dimCt)
start = time()
setattr(out, rd, evalMultivarSpline(gibbsSp, PTM, derivDirective))
end = time()
if verbose: _printTiming('deriv '+rd, start, end)
return out