Source code for GSASIIpy3

'''
*GSASIIpy3: Python 3.x Routines*
================================

Module to hold python 3-compatible code, to keep it separate from
code that will break with __future__ options.

'''
from __future__ import division, print_function
import numpy as np
import GSASIIpath
GSASIIpath.SetVersionNumber("$Revision: 4534 $")
# declare symbol (pi) and functions allowed in expressions
sind = sin = s = lambda x: np.sin(x*np.pi/180.)
cosd = cos = c = lambda x: np.cos(x*np.pi/180.)
tand = tan = t = lambda x: np.tan(x*np.pi/180.)
sqrt = sq = lambda x: np.sqrt(x)
pi = np.pi

# formatting for unique cell parameters by Laue type
cellGUIlist = [[['m3','m3m'],4,[" Unit cell: a = "],["{:.5f}"],[True],[0]],
[['3R','3mR'],6,[" a = ",u" \u03B1 = "],["{:.5f}","{:.3f}"],[True,True],[0,3]],
[['3','3m1','31m','6/m','6/mmm','4/m','4/mmm'],6,[" a = "," c = "],["{:.5f}","{:.5f}"],[True,True],[0,2]],
[['mmm'],8,[" a = "," b = "," c = "],["{:.5f}","{:.5f}","{:.5f}"],
    [True,True,True],[0,1,2]],
[['2/m'+'a'],10,[" a = "," b = "," c = ",u" \u03B1 = "],
    ["{:.5f}","{:.5f}","{:.5f}","{:.3f}"],[True,True,True,True,],[0,1,2,3]],
[['2/m'+'b'],10,[" a = "," b = "," c = ",u" \u03B2 = "],
    ["{:.5f}","{:.5f}","{:.5f}","{:.3f}"],[True,True,True,True,],[0,1,2,4]],
[['2/m'+'c'],10,[" a = "," b = "," c = ",u" \u03B3 = "],
    ["{:.5f}","{:.5f}","{:.5f}","{:.3f}"],[True,True,True,True,],[0,1,2,5]],
[['-1'],7,[" a = "," b = "," c = ",u" \u03B1 = ",u" \u03B2 = ",u" \u03B3 = "],
    ["{:.5f}","{:.5f}","{:.5f}","{:.3f}","{:.3f}","{:.3f}"],
    [True,True,True,False,True,True,True],[0,1,2,3,4,5]]]

[docs]def FormulaEval(string): '''Evaluates a algebraic formula into a float, if possible. Works properly on fractions e.g. 2/3 only with python 3.0+ division. Expressions such as 2/3, 3*pi, sin(45)/2, 2*sqrt(2), 2**10 can all be evaluated. :param str string: Character string containing a Python expression to be evaluated. :returns: the value for the expression as a float or None if the expression does not evaluate to a valid number. ''' try: val = float(eval(string)) if np.isnan(val) or np.isinf(val): return None except: return None return val
[docs]def FormatPadValue(val,maxdigits=None): '''Format a float to fit in ``maxdigits[0]`` spaces with maxdigits[1] after decimal. :param float val: number to be formatted. :param list maxdigits: the number of digits & places after decimal to be used for display of the number (defaults to [10,2]). :returns: a string with exactly maxdigits[0] characters (except under error conditions), but last character will always be a space ''' if maxdigits is None: digits = [10,2] else: digits = list(maxdigits) fmt = '{:'+str(digits[0])+'}' s = fmt.format(FormatValue(val,digits)) if s[-1] == ' ': return s else: return s+' '
[docs]def FormatValue(val,maxdigits=None): '''Format a float to fit in at most ``maxdigits[0]`` spaces with maxdigits[1] after decimal. Note that this code has been hacked from FormatSigFigs and may have unused sections. :param float val: number to be formatted. :param list maxdigits: the number of digits, places after decimal and 'f' or 'g' to be used for display of the number (defaults to [10,2,'f']). :returns: a string with <= maxdigits characters (usually). ''' if 'str' in str(type(val)) and (val == '?' or val == '.'): return val if maxdigits is None: digits = [10,2,'f'] else: digits = list(maxdigits) if len(digits) == 2: digits.append('f') if not val: digits[2] = 'f' fmt="{:"+str(digits[0])+"."+str(digits[1])+digits[2]+"}" string = fmt.format(float(val)).strip() # will standard .f formatting work? if len(string) <= digits[0]: if ':' in string: # deal with weird bug where a colon pops up in a number when formatting (EPD 7.3.2!) string = str(val) if digits[1] > 0 and not 'e' in string.lower(): # strip off extra zeros on right side string = string.rstrip('0') if string[-1] == '.': string += "0" return string if val < 0: digits[0] -= 1 # negative numbers, reserve space for the sign decimals = digits[0] - digits[1] if abs(val) > 1e99: # for very large numbers, use scientific notation and use all digits fmt = "{" + (":{:d}.{:d}g".format(digits[0],digits[0]-6))+"}" elif abs(val) > 1e9: fmt = "{" + (":{:d}.{:d}g".format(digits[0],digits[0]-5))+"}" elif abs(val) < 10**(4-decimals): # make sure at least 4 decimals show # this clause is probably no longer needed since the number probably shows as 0.0 decimals = min(digits[0]-5,digits[1]) fmt = "{" + (":{:d}.{:d}g".format(digits[0],decimals))+"}" elif abs(val) >= 10**(decimals-1): # deal with large numbers in smaller spaces decimals = max(0,digits[0]-5) fmt = "{" + (":{:d}.{:d}g".format(digits[0],decimals))+"}" elif abs(val) < 1: # use f format for small numbers # this clause is probably no longer needed since the number probably shows as 0.0 decimals = min(digits[0]-3,digits[1]) fmt = "{" + (":{:d}.{:d}f".format(digits[0],decimals))+"}" else: # in range where g formatting should do what I want # used? decimals = digits[0] - 6 fmt = "{" + (":{:d}.{:d}g".format(digits[0],decimals))+"}" try: return fmt.format(float(val)).strip() except ValueError: print ('FormatValue Error with val,maxdigits,fmt= %f %d %s'%(val,maxdigits,fmt)) return str(val)
[docs]def FormatSigFigs(val, maxdigits=10, sigfigs=5, treatAsZero=1e-20): '''Format a float to use ``maxdigits`` or fewer digits with ``sigfigs`` significant digits showing (if room allows). :param float val: number to be formatted. :param int maxdigits: the number of digits to be used for display of the number (defaults to 10). :param int sigfigs: the number of significant figures to use, if room allows :param float treatAsZero: numbers that are less than this in magnitude are treated as zero. Defaults to 1.0e-20, but this can be disabled if set to None. :returns: a string with <= maxdigits characters (I hope). ''' if 'str' in str(type(val)) and (val == '?' or val == '.'): return val if treatAsZero is not None: if abs(val) < treatAsZero: return '0.0' # negative numbers, leave room for a sign if np.isnan(val): return str(val) if val < 0: maxdigits -= 1 if abs(val) < 1e-99 or abs(val) > 9.999e99: decimals = min(maxdigits-6,sigfigs) fmt = "{" + (":{:d}.{:d}g".format(maxdigits,decimals))+"}" # create format string elif abs(val) < 1e-9 or abs(val) > 9.999e9: decimals = min(maxdigits-5,sigfigs) fmt = "{" + (":{:d}.{:d}g".format(maxdigits,decimals))+"}" elif abs(val) < 9.9999999*10**(sigfigs-maxdigits): decimals = min(maxdigits-5,sigfigs) fmt = "{" + (":{:d}.{:d}g".format(maxdigits,decimals))+"}" elif abs(val) >= 10**sigfigs: # deal with large numbers in smaller spaces decimals = min(maxdigits-5,sigfigs) fmt = "{" + (":{:d}.{:d}g".format(maxdigits,decimals))+"}" elif abs(val) < 1: # small numbers, add to decimal places decimals = sigfigs - int(np.log10(np.abs(val))) fmt = "{" + (":{:d}.{:d}f".format(maxdigits,decimals))+"}" else: # larger numbers, remove decimal places decimals = sigfigs - 1 - int(np.log10(np.abs(val))) if decimals <= 0: fmt = "{" + (":{:d}.0f".format(maxdigits))+"}." else: fmt = "{" + (":{:d}.{:d}f".format(maxdigits,decimals))+"}" try: return fmt.format(float(val)).strip() except ValueError: print ('FormatValue Error with val,maxdigits, sigfigs, fmt=%f %d %d %s'%(val, maxdigits,sigfigs, fmt)) return str(val)
if __name__ == '__main__': for i in (1.23456789e-129,1.23456789e129,1.23456789e-99,1.23456789e99,-1.23456789e-99,-1.23456789e99): print (FormatSigFigs(i),i) for i in (1,10,100,1000,10000,100000,1000000,10000000,100000000,1000000000): print (FormatSigFigs(1.23456789e-9*i),1.23456789e-9*i) for i in (1,10,100,1000,10000,100000,1000000,10000000,100000000): print (FormatSigFigs(1.23456789e9/i),1.23456789e9/i) print (FormatSigFigs(200,10,3))