wham.py 文件源码

def setUp(self):
        self.betas = numpy.linspace(1e-5, 1., 10)
        self.n = n = 1000

        gaussian = FunnyGaussian(10, 100.)

        self.samples = []
        self.raw_energies = []


        for beta in self.betas:
            self.samples.append(gaussian.sample(n, beta))
            self.raw_energies.append(gaussian.energy(self.samples[-1]))

        self.raw_energies = numpy.array(self.raw_energies)
        self.ensembles = [BoltzmannEnsemble(beta=beta) for beta in self.betas]

        self.log_z = gaussian.log_Z()
        self.log_g = gaussian.log_g(numpy.ravel(self.raw_energies))