def read_xvgs_all(filelist):
out_list = []
for i in range(len(filelist)):
block = np.array(gs.load_xydy(filelist[i]))
print(" ...file read, shape: %s" % str(block.shape), file=sys.stderr)
out_list.append(block)
return out_list
def load_input_file(infn, min=np.nan, max=np.nan):
x, y, dy = gs.load_xydy(infn)
if np.isnan(min):
if np.isnan(max):
return np.array(x), np.array(y), np.array(dy)
else:
ind = np.where(x < max)[0]
elif np.isnan(max):
ind = np.where(x > min)[0]
else:
ind = np.where(np.logical_and(x > min, x < max))[0]
return np.array(x[ind]), np.array(y[ind]), np.array(dy[ind])
def load_input_file(infn):
x, y, dy = gs.load_xydy(infn)
return np.array(x), np.array(y), np.array(dy)
def read_xvgs_all(filelist):
out_list = []
for i in range(len(filelist)):
block = np.array(gs.load_xydy(filelist[i]))
out_list.append(block)
return out_list
help='Assume there is an error column in the input file, and then compute the result with errors.')
parser.add_argument('--qmin',type=float,default=0.0)
parser.add_argument('--qmax',type=float,default=3.0)
parser.add_argument('--qpts',type=float,default=151)
args = parser.parse_args()
if args.xmin == -np.inf and args.xmax == np.inf:
bPrune=False
else:
bPrune=True
x=None ; y=None ; dy=None
x2=None ; y2=None ; dy2=None
if args.bError:
x,y,dy = gs.load_xydy(args.ifile)
if bPrune:
[x,y,dy] = prune_data(args.xmin, args.xmax, x, [y,dy] )
if not args.ifile2 is None:
x2,y2,dy2 = gs.load_xydy(args.ifile2)
if bPrune:
[x2,y2,dy2] = prune_data(args.xmin, args.xmax, x2, [y2,dy2] )
else:
x, y = gs.load_xy(args.ifile)
if bPrune:
[x,y] = prune_data(args.xmin, args.xmax, x, [y] )
if not args.ifile2 is None:
x2, y2 = gs.load_xy(args.ifile2)
if bPrune:
[x2,y2] = prune_data(args.xmin, args.xmax, x2, [y2] )
)
parser.add_argument(
'--fit_Guinier',
action='store_true',
dest='bFitGuinier',
help=
'Search for improved buffer subtraction by demanding that the Guinier-fit be optimised. '
'The parameter -f2 will be rescaled, along with the Rg of the molecule'
'This ideally removes inflections at zero-angle.')
args = parser.parse_args()
f1 = args.scale1
f2 = args.scale2
f3 = args.scale3
sx, sy, sdy = gs.load_xydy(args.sfile)
sx = np.array(sx)
sy = np.array(sy)
sdy = np.array(sdy)
#bx1, by1, bdy1 = gs.load_xydy(args.bfile1)
#bx2, by2, bdy2 = gs.load_xydy(args.bfile2)
#load all buffer files.
if args.addfile != '' and args.addfact != 0:
bMod = True
ax, ay, ady = gs.load_xydy(args.addfile)
if ax[0] != sx[0]:
print(
"= = = ERROR: The first X-value between sample and additonal-correction curves are NOT the same! Aborting."
)
sys.exit()