servalcat 0.4.60__cp312-cp312-win_amd64.whl

servalcat/utils/hkl.py

@@ -0,0 +1,699 @@
+"""
+Author: "Keitaro Yamashita, Garib N. Murshudov"
+MRC Laboratory of Molecular Biology
+    
+This software is released under the
+Mozilla Public License, version 2.0; see LICENSE.
+"""
+from __future__ import absolute_import, division, print_function, generators
+import numpy
+import numpy.lib.recfunctions
+import scipy.optimize
+import pandas
+import gemmi
+from servalcat.utils import logger
+
+dtypes64 = dict(i=numpy.int64, u=numpy.uint64, f=numpy.float64, c=numpy.complex128)
+to64 = lambda x: x.astype(dtypes64.get(x.dtype.kind, x.dtype))
+
+def r_factor(fo, fc):
+    if fo.size == 0:
+        return numpy.nan
+    return numpy.nansum(numpy.abs(fo-fc)) / numpy.nansum(fo)
+def correlation(obs, calc):
+    if obs.size == 0:
+        return numpy.nan
+    sel = numpy.isfinite(obs)
+    return numpy.corrcoef(obs[sel], calc[sel])[0,1]
+
+def df_from_asu_data(asu_data, label):
+    df = pandas.DataFrame(data=asu_data.miller_array,
+                          columns=["H","K","L"])
+    if asu_data.value_array.dtype.names == ('value', 'sigma'):
+        df[label] = to64(asu_data.value_array["value"])
+        df["SIG"+label] = to64(asu_data.value_array["sigma"])
+    else:
+        df[label] = to64(asu_data.value_array)
+    return df
+
+def df_from_raw(miller_array, value_array, label):
+    df = pandas.DataFrame(data=miller_array,
+                          columns=["H","K","L"])
+    df[label] = to64(value_array)
+    return df
+
+def hkldata_from_asu_data(asu_data, label):
+    df = df_from_asu_data(asu_data, label)
+    return HklData(asu_data.unit_cell, asu_data.spacegroup, df)
+# hkldata_from_asu_data()
+
+def mtz_find_data_columns(mtz, require_sigma=True):
+    # for now (+)/(-) (types K/M and L/G) are not supported
+    col_types = {x.label:x.type for x in mtz.columns}
+    ret = {"J": [], "F": [], "K": [], "G": []}
+    for col in col_types:
+        typ = col_types[col]
+        if typ in ("J", "F"):
+            ret[typ].append([col])
+            sig = "SIG" + col
+            if col_types.get(sig) == "Q":
+                ret[typ][-1].append(sig)
+            elif require_sigma:
+                ret[typ].pop()
+        elif typ in ("K", "G") and col.endswith("(+)"):
+            # we always need sigma - right?
+            col_minus = col.replace("(+)", "(-)")
+            sig_type = {"K": "M", "G": "L"}[typ]
+            if (col_types.get(col_minus) == typ and
+                col_types.get("SIG"+col) == sig_type and
+                col_types.get("SIG"+col_minus) == sig_type):
+                ret[typ].append([col, "SIG"+col, col_minus, "SIG"+col_minus])
+    return ret
+# mtz_find_data_columns()
+
+def mtz_find_free_columns(mtz):
+    col_types = {x.label:x.type for x in mtz.columns}
+    free_names = ("FREE", "RFREE", "FREER", "FreeR_flag", "R-free-flags", "FreeRflag")
+    ret = []
+    for col in col_types:
+        typ = col_types[col]
+        if typ == "I" and col in free_names:
+            ret.append(col)
+    return ret
+# mtz_find_free_columns()
+
+def hkldata_from_mtz(mtz, labels, newlabels=None, require_types=None):
+    assert type(mtz) == gemmi.Mtz
+    notfound = set(labels) - set(mtz.column_labels())
+    if notfound:
+        raise RuntimeError("MTZ columns not found: {}".format(" ".join(notfound)))
+    col_types = {x.label:x.type for x in mtz.columns}
+    if require_types:
+        mismatches = [l for l,r in zip(labels, require_types) if r is not None and r != col_types[l]]
+        if mismatches:
+            raise RuntimeError("MTZ column types mismatch: {}".format(" ".join(mismatches)))
+
+    df = pandas.DataFrame(data=numpy.array(mtz, copy=False), columns=mtz.column_labels())
+    df = df.astype({col: 'int32' for col in col_types if col_types[col] == "H"})
+    df = df.astype({col: 'Int64' for col in col_types if col_types[col] in ("B", "Y", "I")}) # pandas's nullable int
+    for lab in set(mtz.column_labels()).difference(labels+["H","K","L"]):
+        del df[lab]
+        
+    if newlabels is not None:
+        assert len(newlabels) == len(labels)
+        for i in range(1, len(newlabels)):
+            if newlabels[i] == "": # means this is phase and should be transferred to previous column
+                assert col_types.get(labels[i]) == "P"
+                assert col_types.get(labels[i-1]) == "F"
+                ph = numpy.deg2rad(df[labels[i]])
+                df[labels[i-1]] = df[labels[i-1]] * (numpy.cos(ph) + 1j * numpy.sin(ph))
+                del df[labels[i]]
+        
+        df.rename(columns={x:y for x,y in zip(labels, newlabels) if y != ""}, inplace=True)
+
+    return HklData(mtz.cell, mtz.spacegroup, df)
+# hkldata_from_mtz()
+
+def blur_mtz(mtz, B):
+    # modify given mtz object
+    
+    s2 = mtz.make_1_d2_array()
+    k2 = numpy.exp(-B*s2/2)
+    k = numpy.exp(-B*s2/4)
+    i_labs = [c.label for c in mtz.columns if c.type in "JK"]
+    f_labs = [c.label for c in mtz.columns if c.type in "FDG"]
+    for labs in i_labs, f_labs:
+        for l in labs:
+            sl = "SIG"+l
+            if sl in mtz.column_labels(): labs.append(sl)
+
+    if i_labs:
+        logger.writeln("Intensities: {}".format(" ".join(i_labs)))
+        logger.writeln("  exp(-B*s^2/2) will be multiplied (B= {:.2f})".format(B))
+    if f_labs:
+        logger.writeln("Amplitudes:  {}".format(" ".join(f_labs)))
+        logger.writeln("  exp(-B*s^2/4) will be multiplied (B= {:.2f})".format(B))
+
+    for l in i_labs:
+        c = mtz.column_with_label(l)
+        c.array[:] *= k2
+    for l in f_labs:
+        c = mtz.column_with_label(l)
+        c.array[:] *= k
+# blur_mtz()
+
+def mtz_selected(mtz, columns):
+    """
+    creates a new mtz object having specified `columns` of `mtz`
+    """
+    columns = ["H", "K", "L"] + columns # TODO make sure no duplicates
+    col_dict = {x.label:x for x in mtz.columns}
+    col_idxes = {x.label:i for i, x in enumerate(mtz.columns)}
+
+    notfound = list(set(columns) - set(col_idxes))
+    if notfound:
+        raise RuntimeError("specified columns not found: {}".format(str(notfound)))
+
+    # copy metadata
+    mtz2 = gemmi.Mtz()
+    for k in ("spacegroup", "cell", "history", "title"):
+        setattr(mtz2, k, getattr(mtz, k))
+
+    for ds in mtz.datasets:
+        ds2 = mtz2.add_dataset("")
+        for k in ("cell", "id", "crystal_name", "dataset_name", "project_name", "wavelength"):
+            setattr(ds2, k, getattr(ds, k))
+
+    # copy selected columns
+    for col in columns:
+        mtz2.add_column(col, col_dict[col].type,
+                        dataset_id=col_dict[col].dataset_id, expand_data=False)
+
+    idxes = [col_idxes[col] for col in columns]
+    data = numpy.array(mtz, copy=False)[:, idxes]
+    mtz2.set_data(data)
+    return mtz2
+# mtz_selected()
+
+def decide_n_bins(n_per_bin, s_array, power=2, min_bins=1, max_bins=50):
+    sp = numpy.sort(s_array)**power
+    spmin, spmax = numpy.min(sp), numpy.max(sp)
+    n_bins = 1
+    if n_per_bin <= len(sp):
+        # Decide n_bins so that inner-shell has requested number
+        width = sp[n_per_bin - 1] - spmin
+        n_bins = int((spmax - spmin) / width)
+    if min_bins is not None:
+        n_bins = max(n_bins, min_bins)
+    if max_bins is not None:
+        n_bins = min(n_bins, max_bins)
+    return n_bins
+# decide_n_bins()
+
+class HklData:
+    def __init__(self, cell, sg, df=None, binned_df=None):
+        self.cell = cell
+        self.sg = sg
+        self.df = df
+        self.binned_df = binned_df
+        self._bin_and_indices = []
+    # __init__()
+
+    def update_cell(self, cell):
+        # update d
+        pass
+
+    def switch_to_asu(self):
+        # Need to care phases
+        assert not any(numpy.iscomplexobj(self.df[x]) for x in self.df)
+        hkl = self.miller_array().to_numpy()
+        self.sg.switch_to_asu(hkl)
+        self.df[["H","K","L"]] = hkl
+        # in some environment type changes to int64 even though hkl's dtype is int32
+        # it causes a problem in self.debye_waller_factors()
+        self.df = self.df.astype({x: numpy.int32 for x in "HKL"})
+
+    def copy(self, d_min=None, d_max=None):
+        # FIXME we should reset_index here? after resolution truncation, max(df.index) will be larger than size.
+        if (d_min, d_max).count(None) == 2:
+            df = self.df.copy()
+            binned_df = self.binned_df.copy() if self.binned_df is not None else None
+        else:
+            if d_min is None: d_min = 0
+            if d_max is None: d_max = float("inf")
+            d = self.d_spacings()
+            sel = (d >= d_min) & (d <= d_max)
+            df = self.df[sel].copy()
+            binned_df = None # no way to keep it
+        
+        return HklData(self.cell, self.sg,  df, binned_df)
+    # copy()
+
+    def selected(self, sel):
+        df = self.df[sel].copy()
+        return HklData(self.cell, self.sg,  df)
+
+    def merge_asu_data(self, asu_data, label, common_only=True):
+        if self.df is not None and label in self.df:
+            raise Exception("Duplicated label")
+        
+        df_tmp = df_from_asu_data(asu_data, label)
+
+        if self.df is None:
+            self.df = df_tmp
+        elif common_only:
+            self.df = self.df.merge(df_tmp)
+        else:
+            self.df = self.df.merge(df_tmp, how="outer")
+    # merge_asu_data()
+
+    def miller_array(self):
+        return self.df[["H","K","L"]]
+
+    def s_array(self):
+        hkl = self.miller_array()
+        return numpy.dot(hkl, self.cell.fractionalization_matrix)
+
+    def ssq_mat(self):
+        # k_aniso = exp(-s^T B_aniso s / 4)
+        # s^T B s / 4 can be reformulated as R b where R = 1x6 matrix and b = 6x1 matrix
+        # here R for all indices is returned with shape of (6, N)
+        # x[None,:].T <= (N, 6, 1)
+        # x.T[:,None] <= (N, 1, 6)    they can be matmul'ed.
+        svecs = self.s_array()
+        tmp = (0.25 * svecs[:,0]**2, 0.25 * svecs[:,1]**2, 0.25 * svecs[:,2]**2,
+               0.5 * svecs[:,0] * svecs[:,1], 0.5 * svecs[:,0] * svecs[:,2], 0.5 * svecs[:,1] * svecs[:,2])
+        return numpy.array(tmp)
+    # aniso_s_u_s_as_left_mat()
+    
+    def debye_waller_factors(self, b_cart=None, b_iso=None):
+        if b_iso is not None:
+            s2 = 1 / self.d_spacings()**2
+            return numpy.exp(-b_iso / 4 * s2)
+        if b_cart is not None:
+            b_star = b_cart.transformed_by(self.cell.fractionalization_matrix)
+            return numpy.exp(-b_star.r_u_r(self.miller_array().to_numpy()) / 4)
+    
+    def calc_d(self):
+        self.df["d"] = self.cell.calculate_d_array(self.miller_array())
+    # calc_d()
+
+    def calc_epsilon(self):
+        self.df["epsilon"] = self.sg.operations().epsilon_factor_without_centering_array(self.miller_array())
+    # calc_epsilon()
+
+    def calc_centric(self):
+        self.df["centric"] = self.sg.operations().centric_flag_array(self.miller_array()).astype(int)
+    # calc_centric()
+        
+    def d_spacings(self):
+        if "d" not in self.df or self.df.d.isnull().values.any():
+            self.calc_d()
+        return self.df.d
+    # calc_d()
+
+    def sort_by_resolution(self, ascending=False):
+        self.d_spacings()
+        self.df.sort_values("d", ascending=ascending, inplace=True)
+    # sort_by_resolution()
+
+    def d_min_max(self):
+        d = self.d_spacings()
+        return numpy.min(d), numpy.max(d)
+    # d_min_max()
+
+    def complete(self):
+        # make complete set
+        d_min, d_max = self.d_min_max()
+        all_hkl = gemmi.make_miller_array(self.cell, self.sg, d_min, d_max)
+        match = gemmi.HklMatch(self.miller_array(), all_hkl)
+        missing_hkl_df = pandas.DataFrame(all_hkl[numpy.asarray(match.pos) < 0], columns=["H","K","L"])
+        self.df = pandas.concat([self.df, missing_hkl_df])
+        logger.writeln("Completing hkldata: {} reflections were missing".format(len(missing_hkl_df.index)))
+        self.calc_d()
+    # complete()
+
+    def completeness(self, label=None):
+        if label is None:
+            n_missing = numpy.sum(self.df.isna().any(axis=1))
+        else:
+            n_missing = numpy.sum(self.df[label].isna())
+        n_all = len(self.df.index)
+        return (n_all-n_missing)/n_all
+    # completeness()
+
+    def setup_binning(self, n_bins, method=gemmi.Binner.Method.Dstar2):
+        self.df.reset_index(drop=True, inplace=True)
+        s2 = 1/self.d_spacings().to_numpy()**2
+        binner = gemmi.Binner()
+        binner.setup_from_1_d2(n_bins, method, s2, self.cell)
+        self._bin_and_indices = []
+        d_limits = 1 / numpy.sqrt(binner.limits)
+        bin_number = binner.get_bins_from_1_d2(s2)
+        d_max_all = []
+        d_min_all = []
+        for i in range(binner.size):
+            left = numpy.max(self.d_spacings()) if i == 0 else d_limits[i-1]
+            right = numpy.min(self.d_spacings()) if i == binner.size -1 else d_limits[i]
+            sel = numpy.where(bin_number==i)[0] # slow?
+            d_max_all.append(left)
+            d_min_all.append(right)
+            self._bin_and_indices.append((i, sel))
+
+        self.df["bin"] = bin_number
+        self.binned_df = pandas.DataFrame(dict(d_max=d_max_all, d_min=d_min_all), index=list(range(binner.size)))
+    # setup_binning()
+
+    def setup_relion_binning(self, sort=False):
+        max_edge = max(self.cell.parameters[:3])
+        if sort:
+            self.sort_by_resolution()
+        self.df.reset_index(drop=True, inplace=True) # to allow numpy.array indexing
+            
+        self.df["bin"] = (max_edge/self.d_spacings()+0.5).astype(int)
+        # Merge inner/outer shells if too few # TODO smarter way
+        bin_counts = []
+        bin_ranges = {}
+        modify_table = {}
+        for i_bin, g in self.df.groupby("bin", sort=True):
+            if i_bin == 0: continue # ignore DC component
+            bin_counts.append([i_bin, g.index])
+            bin_ranges[i_bin] = (numpy.max(g.d), numpy.min(g.d))
+
+        for i in range(len(bin_counts)):
+            if len(bin_counts[i][1]) < 10 and i < len(bin_counts)-1:
+                bin_counts[i+1][1] = bin_counts[i+1][1].union(bin_counts[i][1])
+                modify_table[bin_counts[i][0]] = bin_counts[i+1][0]
+                logger.writeln("Bin {} only has {} data. Merging with next bin.".format(bin_counts[i][0],
+                                                                                      len(bin_counts[i][1])))
+            else: break
+
+        for i in reversed(range(len(bin_counts))):
+            if i > 0 and len(bin_counts[i][1])/len(bin_counts[i-1][1]) < 0.5:
+                bin_counts[i-1][1] = bin_counts[i-1][1].union(bin_counts[i][1])
+                modify_table[bin_counts[i][0]] = bin_counts[i-1][0]
+                logger.writeln("Bin {} only has {} data. Merging with previous bin.".format(bin_counts[i][0],
+                                                                                          len(bin_counts[i][1])))
+            else: break
+
+        while True:
+            flag = True
+            for i_bin in modify_table:
+                if modify_table[i_bin] in modify_table:
+                    modify_table[i_bin] = modify_table[modify_table[i_bin]]
+                    flag = False
+            if flag: break
+
+        for i_bin in modify_table:
+            new_bin = modify_table[i_bin]
+            self.df["bin"] = numpy.where(self.df["bin"].to_numpy() == i_bin, new_bin, self.df["bin"].to_numpy())
+            bin_ranges[new_bin] = (max(bin_ranges[i_bin][0], bin_ranges[new_bin][0]),
+                                   min(bin_ranges[i_bin][1], bin_ranges[new_bin][1]))
+
+        self._bin_and_indices = []
+        bin_all = []
+        d_max_all = []
+        d_min_all = []
+        for i_bin, indices in bin_counts:
+            if i_bin in modify_table: continue
+            #if sort: # want this, but we cannot take len() for slice. we can add ncoeffs to binned_df
+            #    self._bin_and_indices.append((i_bin, slice(numpy.min(indices), numpy.max(indices))))
+            #else:
+            self._bin_and_indices.append((i_bin, indices))
+                
+            bin_all.append(i_bin)
+            d_max_all.append(bin_ranges[i_bin][0])
+            d_min_all.append(bin_ranges[i_bin][1])
+        self.binned_df = pandas.DataFrame(dict(d_max=d_max_all, d_min=d_min_all), index=bin_all)
+    # setup_relion_binning()
+
+    def binned_data_as_array(self, lab):
+        vals = numpy.zeros(len(self.df.index), dtype=self.binned_df[lab].dtype)
+        for i_bin, idxes in self.binned():
+            vals[idxes] = self.binned_df[lab][i_bin]
+        return vals
+    # binned_data_as_array()
+
+    def binned(self):
+        return self._bin_and_indices
+
+    def columns(self):
+        return [x for x in self.df.columns if x not in "HKL"]
+    
+    def merge(self, other, common_only=True):
+        self.merge_df(other, common_only)
+    # merge()
+
+    def merge_df(self, other, common_only=True):
+        # TODO check space group, cell
+        # TODO transform to asu with phase shifts
+        # TODO check column labels. same names other than HKL?
+        # 
+        if common_only:
+            self.df = self.df.merge(other)
+        else:
+            df = self.df.merge(other, indicator=True, how="outer")
+            df_left = df[df._merge=="left_only"]
+            df_right = df[df._merge=="right_only"]
+            df_both = df[df._merge=="both"]
+    # merge()
+
+    def guess_free_number(self, obs):
+        logger.writeln("Guessing test flag number")
+        sel = ~self.df[obs].isna()
+        free = self.df.loc[sel, "FREE"]
+        threshold = len(free.index) / 2
+        if free.isna().any():
+            raise RuntimeError("missing or invalid test flag")
+        counts = self.df.loc[sel, "FREE"].value_counts().sort_index()
+        logger.writeln(counts.to_string(header=False))
+        if len(counts.index) < 2:
+            raise RuntimeError("this does not appear to be test flag")
+        good_flags = [n for n, c in counts.items() if c < threshold]
+        if len(good_flags) > 0:
+            flag_num = min(good_flags)
+        else:
+            flag_num = min(counts.index)
+        logger.writeln(" best guess: free = {}".format(flag_num))
+        return flag_num
+    # guess_free_number()        
+
+    def as_numpy_arrays(self, labels, omit_nan=True):
+        tmp = self.df[labels]
+        if omit_nan: tmp = tmp[~tmp.isna().any(axis=1)]
+        return [tmp[lab].to_numpy() for lab in labels]
+    # as_numpy_arrays()
+
+    def remove_nonpositive(self, label):
+        sel = self.df[label] <= 0
+        n_bad = sel.sum()
+        if n_bad > 0:
+            logger.writeln("Removing {} reflections with {}<=0".format(n_bad, label))
+            self.df = self.df[~sel]
+    # remove_nonpositive()
+
+    def remove_systematic_absences(self):
+        is_absent = self.sg.operations().systematic_absences(self.miller_array())
+        n_absent = numpy.sum(is_absent)
+        if n_absent > 0:
+            logger.writeln("Removing {} systematic absences".format(n_absent))
+            self.df = self.df[~is_absent]
+    # remove_systematic_absences()
+
+    def merge_anomalous(self, labs, newlabs):
+        assert len(labs) == 4 # i+,sigi+,i-,sigi- for example
+        assert len(newlabs) == 2
+        # skipna=True is default, so missing value is handled nicely.
+        self.df[newlabs[0]] = self.df[[labs[0], labs[2]]].mean(axis=1)
+        self.df[newlabs[1]] = self.df[[labs[1], labs[3]]].pow(2).mean(axis=1).pow(0.5)
+
+    def as_asu_data(self, label=None, data=None, label_sigma=None):
+        if label is None: assert data is not None
+        else: assert data is None
+
+        if label_sigma is not None:
+            assert data is None
+            assert not numpy.iscomplexobj(self.df[label])
+            sigma = self.df[label_sigma]
+            data = numpy.lib.recfunctions.unstructured_to_structured(self.df[[label,label_sigma]].to_numpy(),
+                                                                     numpy.dtype([("value", numpy.float32), ("sigma", numpy.float32)]))
+        elif data is None:
+            data = self.df[label]
+            
+        if numpy.iscomplexobj(data):
+            asutype = gemmi.ComplexAsuData
+        elif issubclass(data.dtype.type, numpy.integer):
+            asutype = gemmi.IntAsuData
+        elif label_sigma is not None:
+            asutype = gemmi.ValueSigmaAsuData
+        else:
+            asutype = gemmi.FloatAsuData
+        
+        return asutype(self.cell, self.sg,
+                       self.miller_array(), data)
+    # as_asu_data()
+
+    def fft_map(self, label=None, data=None, grid_size=None, sample_rate=3):
+        if data is not None: data = data.astype(numpy.complex64) # we may want to keep complex128?
+        asu = self.as_asu_data(label=label, data=data)
+        if grid_size is None:
+            ma = asu.transform_f_phi_to_map(sample_rate=sample_rate, exact_size=(0, 0, 0)) # half_l=True
+        else:
+            ma = gemmi.transform_f_phi_grid_to_map(asu.get_f_phi_on_grid(grid_size)) # half_l=False
+            
+        return ma
+    # fft_map()
+
+    def d_eff(self, label):
+        # Effective resolution defined using FSC
+        fsc = self.binned_df[label]
+        a = 0.
+        for i_bin, idxes in self.binned():
+            a += len(idxes) * fsc[i_bin]
+
+        fac = (a/len(self.df.index))**(1/3.)
+        d_min = self.d_min_max()[0]
+        ret = d_min/fac
+        return ret
+    # d_eff()
+
+    def hard_sphere_kernel(self, r_ang, grid_size):
+        s = 1. / self.d_spacings()
+        t = 2 * numpy.pi * s * r_ang
+        F_kernel = 3. * (-t * numpy.cos(t) + numpy.sin(t)) / t**3
+        knl = self.fft_map(data=F_kernel, grid_size=grid_size)
+        knl.array[:] += 1. / knl.unit_cell.volume # F000
+        knl.array[:] /= numpy.sum(knl.array)
+        return knl
+    # hard_sphere_kernel()
+
+    def scale_k_and_b(self, lab_ref, lab_scaled):
+        logger.writeln("Determining k, B scales between {} and {}".format(lab_ref, lab_scaled))
+        s2 = 1/self.d_spacings().to_numpy()**2
+        # determine scales that minimize (|f1|-|f2|*k*e^(-b*s2/4))^2
+        f1 = self.df[lab_ref].to_numpy()
+        f2 = self.df[lab_scaled].to_numpy()
+        if numpy.iscomplexobj(f1): f1 = numpy.abs(f1)
+        if numpy.iscomplexobj(f2): f2 = numpy.abs(f2)
+
+        sel_pos = numpy.logical_and(f1 > 0, f2 > 0) # this filters nan as well
+        f1p, f2p, s2p = f1[sel_pos], f2[sel_pos], s2[sel_pos]
+
+        # 1st step: minimize (log(|f1|)-log(|f2|*e^k*e^(-b*s2/4)))^2 starting with k=1, b=0.
+        tmp = numpy.log(f2p) - numpy.log(f1p)
+        # g = [dT/dk, dT/db]
+        g = numpy.array([2 * numpy.sum(tmp), -numpy.sum(tmp*s2p)/2])
+        H = numpy.zeros((2,2))
+        H[0,0] = 2*len(f1p)
+        H[1,1] = numpy.sum(s2p**2/8)
+        H[0,1] = H[1,0] = -numpy.sum(s2p)/2
+        x = -numpy.dot(numpy.linalg.inv(H), g)
+        k1 = numpy.exp(x[0])
+        B1 = x[1]
+        logger.writeln(" initial estimate using log: k= {:.2e} B= {:.2e}".format(k1, B1))
+        f2tmp = f2 * k1 * numpy.exp(-B1*s2/4)
+        r_step0 = r_factor(f1, f2)
+        r_step1 = r_factor(f1, f2tmp)
+        logger.writeln(" R= {:.4f} (was: {:.4f})".format(r_step1, r_step0))
+
+        # 2nd step: - minimize (|f1|-|f2|*k*e^(-b*s2/4))^2 iteratively (TODO with regularisation)
+
+        def grad2(x):
+            t = numpy.exp(-x[1]*s2/4)
+            tmp = (f1-f2*x[0]*t)*f2*t
+            return numpy.array([-2.*numpy.nansum(tmp),
+                                0.5*x[0]*numpy.nansum(tmp*s2)])
+
+        def hess2(x):
+            h = numpy.zeros((2, 2))
+            t = numpy.exp(-x[1]*s2/4)
+            t2 = t**2
+            h[0,0] = numpy.nansum(f2**2 * t2) * 2
+            h[1,1] = numpy.nansum(f2 * s2**2/4 * (-f1/2*t + f2*x[0]*t2)) * x[0]
+            h[1,0] = numpy.nansum(f2 * s2 * (f1/2*t - f2*x[0]*t2))
+            h[0,1] = h[1,0]
+            return h
+
+        res = scipy.optimize.minimize(fun=lambda x: numpy.nansum((f1-f2*x[0]*numpy.exp(-x[1]*s2/4))**2),
+                                      jac=grad2,
+                                      hess=hess2,
+                                      method="Newton-CG",
+                                      x0=numpy.array([k1, B1]),
+                                      )
+        logger.writeln(str(res))
+        k2, B2 = res.x
+        f2tmp2 = f2 * k2 * numpy.exp(-B2*s2/4)
+        r_step2 = r_factor(f1, f2tmp2)
+        logger.writeln(" Least-square estimate: k= {:.2e} B= {:.2e}".format(k2, B2))
+        logger.writeln(" R= {:.4f}".format(r_step2))
+
+        if 0:
+            self.setup_binning(40)        
+            x = []
+            y0,y1,y2,y3=[],[],[],[]
+            for i_bin, idxes in self.binned():
+                bin_d_min = hkldata.binned_df.d_min[i_bin]
+                bin_d_max = hkldata.binned_df.d_max[i_bin]
+                x.append(1/bin_d_min**2)
+                y0.append(numpy.average(f1[idxes]))
+                y1.append(numpy.average(f2[idxes]))
+                y2.append(numpy.average(f2tmp[idxes]))
+                y3.append(numpy.average(f2tmp2[idxes]))
+
+            import matplotlib.pyplot as plt
+            plt.plot(x, y0, label="FC")
+            plt.plot(x, y1, label="FP")
+            plt.plot(x, y2, label="FP,scaled")
+            plt.plot(x, y3, label="FP,scaled2")
+            plt.legend()
+            plt.show()
+
+        if r_step2 < r_step1:
+            return k2, B2
+        else:
+            return k1, B1
+    # scale_k_and_b()
+
+    def translation_factor(self, shift):
+        if type(shift) != gemmi.Position:
+            shift = gemmi.Position(*shift)
+        return numpy.exp(2.j*numpy.pi*numpy.dot(self.miller_array(),
+                                                self.cell.fractionalize(shift).tolist()))
+    # translation_factor()
+    def translate(self, lab, shift):
+        # apply phase shift
+        assert numpy.iscomplexobj(self.df[lab])
+        self.df[lab] *= self.translation_factor(shift)
+    # translate()
+
+    def write_mtz(self, mtz_out, labs, types=None, phase_label_decorator=None,
+                  exclude_000=True):
+        logger.writeln("Writing MTZ file: {}".format(mtz_out))
+        if self.sg.ccp4 < 1:
+            logger.writeln("WARNING: CCP4-unsupported space group ({})".format(self.sg.xhm()))
+        if types is None: types = {}
+        if exclude_000:
+            df = self.df.query("H!=0 | K!=0 | L!=0")
+        else:
+            df = self.df
+            
+        ndata = sum(2 if numpy.iscomplexobj(df[lab]) else 1 for lab in labs)
+
+        data = numpy.empty((len(df.index), ndata + 3), dtype=numpy.float32)
+        data[:,:3] = df[["H","K","L"]]
+        idx = 3
+        for lab in labs:
+            if numpy.iscomplexobj(df[lab]):
+                data[:,idx] = numpy.abs(df[lab])
+                data[:,idx+1] = numpy.angle(df[lab], deg=True)
+                idx += 2
+            else:
+                data[:,idx] = df[lab].to_numpy(numpy.float32, na_value=numpy.nan) # for nullable integers
+                idx += 1
+
+        mtz = gemmi.Mtz()
+        mtz.spacegroup = self.sg
+        mtz.cell = self.cell
+        mtz.add_dataset('HKL_base')
+        for label in ['H', 'K', 'L']: mtz.add_column(label, 'H')
+
+        for lab in labs:
+            if numpy.iscomplexobj(df[lab]):
+                mtz.add_column(lab, "F")
+                if phase_label_decorator is None:
+                    plab = {"FWT": "PHWT", "DELFWT": "PHDELWT", "FAN":"PHAN"}.get(lab, "PH"+lab)
+                else:
+                    plab = phase_label_decorator(lab)
+                mtz.add_column(plab, "P")
+            else:
+                typ = types.get(lab)
+                if typ is None:
+                    if issubclass(df[lab].dtype.type, numpy.integer):
+                        typ = "I"
+                    else:
+                        typ = "R"
+                mtz.add_column(lab, typ)
+    
+        mtz.set_data(data)
+        mtz.write_to_file(mtz_out)
+    # write_mtz()