Commit ae18ece4 authored by Zolnierczuk, Piotr's avatar Zolnierczuk, Piotr
Browse files

makefile and python updates

parent 25603689

Makefile.version

+1 −1
Original line number Diff line number Diff line
@@ -7,7 +7,7 @@ export PROJARCH=$(PROJECT)-$(VERSION_MAJOR).$(VERSION_MINOR) 


export VERSION_MAJOR=1

export VERSION_MINOR=0

export VERSION_RELEASE=3

export VERSION_RELEASE=4



git_rev=$(shell git rev-parse --short HEAD 2> /dev/null)

ifeq "$(git_rev)" ""

examples/Makefile

+1 −1
Original line number Diff line number Diff line
@@ -21,5 +21,5 @@ install:: 
	@for f in $(DATA_EXAMPLE); do $(INSTALL) $$f $(DESTDIR)/share/drspine; done



clean:: 

	@rm -f *.log

	@rm -f *.log *.copy

examples/macro_mk

+1 −1
Original line number Diff line number Diff line
@@ -15,7 +15,7 @@ read s5854.echo s5855.echo s5857.echo s5858.echo s5859.echo s58600.echo as sampl 
c === process

match all

fit   all

collect auto nq 10 ntau 9

collect !auto nq 10 ntau 9



report start

report dir details

python/drspine/drspine.py

+7 −5
Original line number Diff line number Diff line
@@ -89,7 +89,6 @@ def fit_sqt(q, data, model='diffusion', **kwargs): 
    }

    if bounds is None:

        bounds = default_bounds.get(model.lower(), (-np.inf, np.inf))



    tau  = data[:,0]

    sqt  = data[:,1]

    serr = data[:,2]
@@ -144,12 +143,14 @@ def read_datreat(filename): 
            pass

    return result



def _cleanup(data, min_points=8):

    data = data[data[:,5]>min_points] # min. number of points

    #data = data[data[:,4]>0] # var(tau)

    #data = data[data[:,3]>0] # var(sqt)

def _cleanup(data, min_points=3, min_taus=3):

    data = data[data[:,5]>min_points] # min. number contributing points

    data = data[data[:,4]>0] # var(tau)

    data = data[data[:,3]>0] # var(sqt)

    data = data[data[:,2]>0] # err(sqt)

    data = data[data[:,1]>0] # sqt

    if len(data[:,4])<min_taus: # min. good "taus"

        return None

    return data



def _normalize(data, fac):
@@ -189,6 +190,7 @@ def plot_sqt(filename, **kwargs): 
        dq = float(dq) #*ANGSTROEM

        label = r"Q=(%.3f $\pm$ %.3f) $\AA^{-1}$" % (q, dq)

        sdat = _cleanup(data)

        if sdat is None: continue

        #

        tau  = sdat[:,0]

        sqt  = sdat[:,1]