Changeset 948
 Timestamp:
 Jun 11, 2013 10:47:27 AM (9 years ago)
 Location:
 trunk
 Files:

 2 edited
Legend:
 Unmodified
 Added
 Removed

trunk/GSASIImath.py
r945 r948 1736 1736 Available ones are 'fast', 'cauchy', 'boltzmann' 1737 1737 1738 Parameters 1739  1740 func : callable f(x, *args) 1738 :param callable func: f(x, \*args) 1741 1739 Function to be optimized. 1742 x0 : ndarray1740 :param ndarray x0: 1743 1741 Initial guess. 1744 args : tuple1742 :param tuple args: 1745 1743 Extra parameters to `func`. 1746 schedule : base_schedule1744 :param base_schedule schedule: 1747 1745 Annealing schedule to use (a class). 1748 full_output : bool1746 :param bool full_output: 1749 1747 Whether to return optional outputs. 1750 T0 : float1748 :param float T0: 1751 1749 Initial Temperature (estimated as 1.2 times the largest 1752 1750 costfunction deviation over random points in the range). 1753 Tf : float1751 :param float Tf: 1754 1752 Final goal temperature. 1755 maxeval : int1753 :param int maxeval: 1756 1754 Maximum function evaluations. 1757 maxaccept : int1755 :param int maxaccept: 1758 1756 Maximum changes to accept. 1759 maxiter : int1757 :param int maxiter: 1760 1758 Maximum cooling iterations. 1761 learn_rate : float1759 :param float learn_rate: 1762 1760 Scale constant for adjusting guesses. 1763 boltzmann : float1761 :param float boltzmann: 1764 1762 Boltzmann constant in acceptance test 1765 1763 (increase for less stringent test at each temperature). 1766 feps : float1764 :param float feps: 1767 1765 Stopping relative error tolerance for the function value in 1768 1766 last four coolings. 1769 quench, m, n : float1767 :param float quench,m,n: 1770 1768 Parameters to alter fast_sa schedule. 1771 lower, upper : float or ndarray1769 :param float/ndarray lower,upper: 1772 1770 Lower and upper bounds on `x`. 1773 dwell : int1771 :param int dwell: 1774 1772 The number of times to search the space at each temperature. 1775 slope : float1773 :param float slope: 1776 1774 Parameter for log schedule 1777 1775 1778 Returns 1779  1780 xmin : ndarray 1781 Point giving smallest value found. 1782 Jmin : float 1783 Minimum value of function found. 1784 T : float 1785 Final temperature. 1786 feval : int 1787 Number of function evaluations. 1788 iters : int 1789 Number of cooling iterations. 1790 accept : int 1791 Number of tests accepted. 1792 retval : int 1793 Flag indicating stopping condition:: 1794 1795 0 : Points no longer changing 1796 1 : Cooled to final temperature 1797 2 : Maximum function evaluations 1798 3 : Maximum cooling iterations reached 1799 4 : Maximum accepted query locations reached 1800 5 : Final point not the minimum amongst encountered points 1801 1802 Notes 1803  1776 :returns: (xmin, Jmin, T, feval, iters, accept, retval) where 1777 1778 * xmin (ndarray): Point giving smallest value found. 1779 * Jmin (float): Minimum value of function found. 1780 * T (float): Final temperature. 1781 * feval (int): Number of function evaluations. 1782 * iters (int): Number of cooling iterations. 1783 * accept (int): Number of tests accepted. 1784 * retval (int): Flag indicating stopping condition: 1785 1786 * 0: Points no longer changing 1787 * 1: Cooled to final temperature 1788 * 2: Maximum function evaluations 1789 * 3: Maximum cooling iterations reached 1790 * 4: Maximum accepted query locations reached 1791 * 5: Final point not the minimum amongst encountered points 1792 1793 *Notes*: 1804 1794 Simulated annealing is a random algorithm which uses no derivative 1805 1795 information from the function being optimized. In practice it has 
trunk/GSASIIobj.py
r946 r948 268 268 of centers. Will always have at least one row: 269 269 ``np.array([[0, 0, 0]])`` 270 SGOps symmetry operations as a list in form 271 [[M1,T1],[M2,T2,...] where Mn is a 3x3 np.array 272 and T is a length 3 np.array. 270 SGOps symmetry operations as a list of form 271 ``[[M1,T1], [M2,T2],...]`` 272 where :math:`M_n` is a 3x3 np.array 273 and :math:`T_n` is a length 3 np.array. 273 274 Atom coordinates are transformed where the 274 Asymmetric unit coordinates [X=(x,y,z)] are 275 transformed using ``M*X+T ==> X'`` 275 Asymmetric unit coordinates [X is (x,y,z)] 276 are transformed using 277 :math:`X\prime = M_n*X+T_n` 276 278 SGSys symmetry unit cell: type one of 277 279 'triclinic', 'monoclinic', 'orthorhombic',
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