servalcat 0.4.88__cp310-cp310-win_amd64.whl → 0.4.100__cp310-cp310-win_amd64.whl

servalcat/utils/hkl.py

@@ -7,7 +7,6 @@ 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
@@ -17,27 +16,28 @@ dtypes64 = dict(i=numpy.int64, u=numpy.uint64, f=numpy.float64, c=numpy.complex1
 to64 = lambda x: x.astype(dtypes64.get(x.dtype.kind, x.dtype))
 
 def r_factor(fo, fc):
-    if fo.size == 0:
+    denom = numpy.nansum(fo)
+    if denom == 0:
         return numpy.nan
-    return numpy.nansum(numpy.abs(fo-fc)) / numpy.nansum(fo)
+    return numpy.nansum(numpy.abs(fo-fc)) / denom
 def correlation(obs, calc):
-    if obs.size == 0:
-        return numpy.nan
     sel = numpy.isfinite(obs)
+    if obs.size == 0 or numpy.all(~sel):
+        return numpy.nan
     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,
+    df = pandas.DataFrame(data=asu_data.miller_array.astype(numpy.int32),
                           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"])
+    if type(asu_data) is gemmi.ValueSigmaAsuData:
+        df[label] = to64(asu_data.value_array[:,0])
+        df["SIG"+label] = to64(asu_data.value_array[:,1])
     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,
+    df = pandas.DataFrame(data=miller_array.astype(numpy.int32),
                           columns=["H","K","L"])
     df[label] = to64(value_array)
     return df
@@ -93,7 +93,7 @@ def hkldata_from_mtz(mtz, labels, newlabels=None, require_types=None):
         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 = pandas.DataFrame(data=mtz.array, 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"]):
@@ -176,7 +176,7 @@ def mtz_selected(mtz, columns):
                         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]
+    data = mtz.array[:, idxes]
     mtz2.set_data(data)
     return mtz2
 # mtz_selected()
@@ -199,6 +199,8 @@ def decide_n_bins(n_per_bin, s_array, power=2, min_bins=1, max_bins=50):
 def fft_map(cell, sg, miller_array, data, grid_size=None, sample_rate=3):
     if data is not None:
         data = data.astype(numpy.complex64) # we may want to keep complex128?
+    if type(data) is pandas.core.series.Series:
+        data = data.to_numpy()
     asu = gemmi.ComplexAsuData(cell, sg, miller_array, 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
@@ -223,7 +225,7 @@ class HklData:
     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()
+        hkl = self.miller_array()
         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
@@ -265,11 +267,11 @@ class HklData:
     # merge_asu_data()
 
     def miller_array(self):
-        return self.df[["H","K","L"]]
+        return self.df[["H","K","L"]].to_numpy()
 
     def s_array(self):
         hkl = self.miller_array()
-        return numpy.dot(hkl, self.cell.fractionalization_matrix)
+        return numpy.dot(hkl, self.cell.frac.mat.array)
 
     def ssq_mat(self):
         # k_aniso = exp(-s^T B_aniso s / 4)
@@ -288,8 +290,8 @@ class HklData:
             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)
+            b_star = b_cart.transformed_by(self.cell.frac.mat)
+            return numpy.exp(-b_star.r_u_r(self.miller_array()) / 4)
     
     def calc_d(self):
         self.df["d"] = self.cell.calculate_d_array(self.miller_array())
@@ -314,8 +316,10 @@ class HklData:
         self.df.sort_values("d", ascending=ascending, inplace=True)
     # sort_by_resolution()
 
-    def d_min_max(self):
+    def d_min_max(self, labs=None):
         d = self.d_spacings()
+        if labs:
+            d = d[~self.df[labs].isna().any(axis=1)]
         return numpy.min(d), numpy.max(d)
     # d_min_max()
 
@@ -489,6 +493,31 @@ class HklData:
             self.df = self.df[~sel]
     # remove_nonpositive()
 
+    def mask_invalid_obs_values(self, labels):
+        assert 1 < len(labels) < 6
+        assert labels[1].startswith("SIG")
+        def do_mask(label, target_labels):
+            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.loc[sel, target_labels] = numpy.nan
+            # If any element within target_labels is non-finite, mask all elements
+            self.df.loc[(~numpy.isfinite(self.df[target_labels])).any(axis=1), target_labels] = numpy.nan
+
+        if len(labels) < 4: # F/SIGF or I/SIGI
+            if labels[0].startswith("F"):
+                do_mask(labels[0], labels[:2]) # bad F
+            do_mask(labels[1], labels[:2]) # bad sigma
+        else: # I(+)/SIGI(+)/I(-)/SIGI(-) or F...
+            assert labels[3].startswith("SIG")
+            if labels[0].startswith("F"):
+                do_mask(labels[0], labels[:2]) # bad F+
+                do_mask(labels[2], labels[2:4]) # bad F-
+            do_mask(labels[1], labels[:2]) # bad sigma+
+            do_mask(labels[3], labels[2:4]) # bad sigma-
+    # mask_invalid_obs_values()
+
     def remove_systematic_absences(self):
         is_absent = self.sg.operations().systematic_absences(self.miller_array())
         n_absent = numpy.sum(is_absent)
@@ -497,12 +526,22 @@ class HklData:
             self.df = self.df[~is_absent]
     # remove_systematic_absences()
 
-    def merge_anomalous(self, labs, newlabs):
+    def merge_anomalous(self, labs, newlabs, method="weighted"):
+        assert method in ("weighted", "simple")
         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)
+        if method == "simple":
+            # 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)
+        else:
+            obs = self.df[[labs[0], labs[2]]].to_numpy()
+            weights = 1. / self.df[[labs[1], labs[3]]].to_numpy()**2
+            sum_w = numpy.nansum(weights, axis=1)
+            sum_w[sum_w == 0] = numpy.nan # mask when both are nan
+            self.df[newlabs[0]] = numpy.nansum(obs * weights, axis=1) / sum_w
+            self.df[newlabs[1]] = numpy.sqrt(1. / sum_w)
+    # merge_anomalous()
 
     def as_asu_data(self, label=None, data=None, label_sigma=None):
         if label is None: assert data is not None
@@ -511,9 +550,7 @@ class HklData:
         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)]))
+            data = self.df[[label,label_sigma]].to_numpy()
         elif data is None:
             data = self.df[label]
             
@@ -532,7 +569,7 @@ class HklData:
 
     def fft_map(self, label=None, data=None, grid_size=None, sample_rate=3):
         if data is None:
-            data = self.df[label]
+            data = self.df[label].to_numpy()
         return fft_map(self.cell, self.sg, self.miller_array(), data, grid_size, sample_rate)
     # fft_map()
 

servalcat/utils/logger.py

@@ -18,12 +18,15 @@ class Logger(object):
     def __init__(self, file_out=None, append=True):
         self.ofs = None
         self.stopped = False
+        self.prefix = ""
         if file_out:
             self.set_file(file_out, append)
     # __init__()
     def stop_logging(self): self.stopped = True
     def start_logging(self): self.stopped = False
-
+    def set_prefix(self, p): self.prefix = p
+    def clear_prefix(self): self.prefix = ""
+    
     def set_file(self, file_out, append=True):
         try:
             self.ofs = open(file_out, "a" if append else "w")
@@ -33,6 +36,8 @@ class Logger(object):
 
     def write(self, l, end="", flush=True, fs=None, print_fs=sys.stdout):
         if self.stopped: return
+        if self.prefix:
+            l = "".join(self.prefix + x for x in l.splitlines(keepends=True))
         print(l, end=end, file=print_fs, flush=flush)
         for f in (self.ofs, fs):
             if f is not None:
@@ -69,6 +74,25 @@ close = _logger.close
 flush = _logger.flush
 stop = _logger.stop_logging
 start = _logger.start_logging
+set_prefix = _logger.set_prefix
+clear_prefix = _logger.clear_prefix
+
+def with_prefix(prefix):
+    class WithPrefix(object): # should keep original prefix and restore?
+        def __enter__(self):
+            _logger.set_prefix(prefix)
+            return _logger
+        def __exit__(self, exc_type, exc_val, exc_tb):
+            _logger.clear_prefix()
+    return WithPrefix()
+
+def silent():
+    class Silent(object):
+        def write(self, *args, **kwargs):
+            pass
+        def flush(self):
+            pass
+    return Silent()
 
 def dependency_versions():
     import gemmi

servalcat/utils/maps.py

@@ -268,9 +268,9 @@ def optimize_peak(grid, ini_pos):
     logger.writeln("Finding peak using interpolation..")
     x = grid.unit_cell.fractionalize(ini_pos)
     logger.writeln("       x0: [{}, {}, {}]".format(*x.tolist()))
-    logger.writeln("       f0: {}".format(-grid.tricubic_interpolation(x)))
+    logger.writeln("       f0: {}".format(-grid.interpolate_value(x, order=3)))
 
-    res = scipy.optimize.minimize(fun=lambda x:-grid.tricubic_interpolation(gemmi.Fractional(*x)),
+    res = scipy.optimize.minimize(fun=lambda x:-grid.interpolate_value(gemmi.Fractional(*x), order=3),
                                   x0=x.tolist(),
                                   jac=lambda x:-numpy.array(grid.tricubic_interpolation_der(gemmi.Fractional(*x))[1:])
                                   )

servalcat/utils/model.py

@@ -73,11 +73,12 @@ def remove_charge(sts):
 def check_atomsf(sts, source, mott_bethe=True):
     assert source in ("xray", "electron", "neutron")
     if source != "electron": mott_bethe = False
-    logger.writeln("Atomic scattering factors for {}".format("electron (Mott-Bethe)" if mott_bethe else source))
+    logger.writeln("Atomic scattering factors for {}".format("xray (use Mott-Bethe to convert to electrons)" if mott_bethe else source))
     if source != "xray" and not mott_bethe:
         logger.writeln("  Note that charges will be ignored")
     el_charges = {(cra.atom.element, cra.atom.charge) for st in sts for cra in st[0].all()}
     elems = {x[0] for x in el_charges}
+    tmp = {}
     if source == "xray" or mott_bethe:
         shown = set()
         for el, charge in sorted(el_charges, key=lambda x: (x[0].atomic_number, x[1])):
@@ -88,12 +89,16 @@ def check_atomsf(sts, source, mott_bethe=True):
                 charge = 0
             if (el, charge) in shown: continue
             label = el.name if charge == 0 else "{}{:+}".format(el.name, charge)
-            logger.writeln("  {} {}".format(label, tuple(sf.get_coefs())))
             shown.add((el, charge))
+            tmp[label] = {**{f"{k}{i+1}": x for k in ("a", "b") for i, x in enumerate(getattr(sf, k))}, "c": sf.c}
     else:
         for el in sorted(elems, key=lambda x: x.atomic_number):
-            sf = el.c4322 if source == "electron" else el.neutron92
-            logger.writeln("  {} {}".format(el.name, tuple(sf.get_coefs())))
+            if source == "electron":
+                tmp[el.name] = {f"{k}{i+1}": x for k in ("a", "b") for i, x in enumerate(getattr(el.c4322, k))}
+            else:
+                tmp[el.name] = {"a": el.neutron92.get_coefs()[0]}
+    with logger.with_prefix("  "):
+        logger.writeln(pandas.DataFrame(tmp).T.to_string())
     logger.writeln("")
 # check_atomsf()
 
@@ -347,8 +352,8 @@ def translate_into_box(st, origin=None, apply_shift=True):
     if origin is None: origin = gemmi.Position(0,0,0)
     
     # apply unit cell translations to put model into a box (unit cell)
-    omat = numpy.array(st.cell.orthogonalization_matrix)
-    fmat = numpy.array(st.cell.fractionalization_matrix).transpose()
+    omat = st.cell.orth.mat.array
+    fmat = st.cell.frac.mat.array.transpose()
     com = numpy.array((st[0].calculate_center_of_mass() - origin).tolist())
     shift = sum([omat[:,i]*numpy.floor(1-numpy.dot(com, fmat[:,i])) for i in range(3)])
     tr = gemmi.Transform(gemmi.Mat33(), gemmi.Vec3(*shift))
@@ -443,7 +448,7 @@ def find_special_positions(st, special_pos_threshold=0.2, fix_occ=True, fix_pos=
             logger.writeln("  correcting aniso= {}".format(tostr(atom.aniso.elements_pdb())))
             logger.writeln("        aniso_viol= {}".format(tostr(diff)))
 
-        mats = [st.cell.orth.combine(st.cell.images[i-1]).combine(st.cell.frac).mat for i in images]
+        mats = [st.cell.orth.combine(st.cell.images[i-1]).combine(st.cell.frac).mat.array for i in images]
         mat_total = (numpy.identity(3) + sum(numpy.array(m) for m in mats)) / n_images
         mat_total_aniso = (numpy.identity(6) + sum(mat33_as66(m.tolist()) for m in mats)) / n_images
         mat_total_aniso = numpy.linalg.pinv(mat_total_aniso)
@@ -553,7 +558,9 @@ def reset_adp(model, bfactor=None, adp_mode="iso"):
         if adp_mode == "iso" or (adp_mode == "fix" and bfactor is not None):
             cra.atom.aniso = gemmi.SMat33f(0,0,0,0,0,0)
         elif adp_mode == "aniso":
-            if not cra.atom.aniso.nonzero() or bfactor is not None:
+            if cra.atom.aniso.nonzero() and bfactor is None: # just in case
+                cra.atom.b_iso = numpy.mean(cra.atom.aniso.calculate_eigenvalues()) * u_to_b
+            else:
                 u = cra.atom.b_iso * b_to_u
                 cra.atom.aniso = gemmi.SMat33f(u, u, u, 0, 0, 0)
 # reset_adp()
@@ -630,7 +637,7 @@ def to_dataframe(st):
         for cra in m.all():
             c,r,a = cra.chain, cra.residue, cra.atom
             # TODO need support r.het_flag, r.flag, a.calc_flag, a.flag, a.serial?
-            app("model", m.name)
+            app("model", m.num)
             app("chain", c.name)
             app("resn", r.name)
             app("subchain", r.subchain)
@@ -665,8 +672,8 @@ def from_dataframe(df, st=None): # Slow!
         for i in range(len(st)):
             del st[0]
         
-    for m_name, dm in df.groupby("model"):
-        st.add_model(gemmi.Model(m_name))
+    for m_num, dm in df.groupby("model"):
+        st.add_model(gemmi.Model(m_num))
         m = st[-1]
         for c_name, dc in dm.groupby("chain"):
             m.add_chain(gemmi.Chain(c_name))
@@ -704,7 +711,7 @@ def from_dataframe(df, st=None): # Slow!
 
 def st_from_positions(positions, bs=None, qs=None):
     st = gemmi.Structure()
-    st.add_model(gemmi.Model("1"))
+    st.add_model(gemmi.Model(1))
     st[0].add_chain(gemmi.Chain("A"))
     c = st[0][0]
     if bs is None: bs = (0. for _ in range(len(positions)))
@@ -727,7 +734,7 @@ def st_from_positions(positions, bs=None, qs=None):
             
 def invert_model(st):
     # invert x-axis
-    A = numpy.array(st.cell.orthogonalization_matrix.tolist())
+    A = st.cell.orth.mat.array
     center = numpy.sum(A,axis=1) / 2
     center = gemmi.Vec3(*center)
     mat = gemmi.Mat33([[-1,0,0],[0,1,0],[0,0,1]]) 
@@ -742,14 +749,14 @@ def cx_to_mx(ss): #SmallStructure to Structure
     st = gemmi.Structure()
     st.spacegroup_hm = ss.spacegroup.xhm()
     st.cell = ss.cell
-    st.add_model(gemmi.Model("1"))
+    st.add_model(gemmi.Model(1))
     st[-1].add_chain(gemmi.Chain("A"))
     st[-1][-1].add_residue(gemmi.Residue())
     st[-1][-1][-1].seqid.num = 1
     st[-1][-1][-1].name = "00"
 
     ruc = ss.cell.reciprocal()
-    cif2cart = ss.cell.orthogonalization_matrix.multiply_by_diagonal(gemmi.Vec3(ruc.a, ruc.b, ruc.c))
+    cif2cart = ss.cell.orth.mat.multiply_by_diagonal(gemmi.Vec3(ruc.a, ruc.b, ruc.c))
     as_smat33f = lambda x: gemmi.SMat33f(x.u11, x.u22, x.u33, x.u12, x.u13, x.u23)
     
     for site in ss.sites:

servalcat/utils/refmac.py

@@ -22,7 +22,7 @@ from servalcat.utils import fileio
 
 re_version = re.compile("#.* Refmac *version ([^ ]+) ")
 re_error = re.compile('(warn|error *[:]|error *==|^error)', re.IGNORECASE)
-re_outlier_start = re.compile("\*\*\*\*.*outliers")
+re_outlier_start = re.compile(r"\*\*\*\*.*outliers")
 
 def check_version(exe="refmac5"):
     ver = ()

servalcat/utils/restraints.py

@@ -10,7 +10,6 @@ from servalcat.utils import logger
 from servalcat.refmac import refmac_keywords
 from servalcat import ext
 import os
-import io
 import gemmi
 import string
 import random
@@ -87,14 +86,13 @@ def load_monomer_library(st, monomer_dir=None, cif_files=None, stop_for_unknowns
     if cif_files is None:
         cif_files = []
         
+    monlib = gemmi.MonLib()
     if monomer_dir and not ignore_monomer_dir:
         if not os.path.isdir(monomer_dir):
             raise RuntimeError("not a directory: {}".format(monomer_dir))
 
         logger.writeln("Reading monomers from {}".format(monomer_dir))
-        monlib = gemmi.read_monomer_lib(monomer_dir, resnames, ignore_missing=True)
-    else:
-        monlib = gemmi.MonLib()
+        monlib.read_monomer_lib(monomer_dir, resnames, logger)
 
     for f in cif_files:
         logger.writeln("Reading monomer: {}".format(f))
@@ -109,8 +107,8 @@ def load_monomer_library(st, monomer_dir=None, cif_files=None, stop_for_unknowns
 
                 # Check if bond length values are included
                 # This is to fail if cif file is e.g. from PDB website
-                if len(atom_id_list) > 1 and not b.find_values("_chem_comp_bond.value_dist"):
-                    raise RuntimeError("{} does not contain bond length value for {}. You need to generate restraints (e.g. using acedrg).".format(f, name))
+                if b.find_values("_chem_comp_bond.comp_id") and not b.find_values("_chem_comp_bond.value_dist"):
+                    raise RuntimeError(f"Bond length information for {name} is missing from {f}. Please generate restraints using a tool like acedrg.")
                     
             for row in b.find("_chem_link.", ["id"]):
                 link_id = row.str(0)
@@ -148,7 +146,7 @@ def load_monomer_library(st, monomer_dir=None, cif_files=None, stop_for_unknowns
             logger.writeln("         it is strongly recommended to generate them using AceDRG.")
 
     if update_old_atom_names:
-        logger.write(monlib.update_old_atom_names(st))
+        monlib.update_old_atom_names(st, logger)
 
     if params:
         update_torsions(monlib, params.get("restr", {}).get("torsion_include", {}))
@@ -158,6 +156,7 @@ def load_monomer_library(st, monomer_dir=None, cif_files=None, stop_for_unknowns
 
 def fix_elements_in_model(monlib, st):
     monlib_els = {m: {a.id: a.el for a in monlib.monomers[m].atoms} for m in monlib.monomers}
+    lookup = {x.atom: x for x in st[0].all()}
     for chain in st[0]:
         for res in chain:
             d = monlib_els.get(res.name)
@@ -167,7 +166,7 @@ def fix_elements_in_model(monlib, st):
                     continue
                 el = d[at.name]
                 if at.element != el:
-                    logger.writeln(f"WARNING: correcting element of {st[0].get_cra(at)} to {el.name}")
+                    logger.writeln(f"WARNING: correcting element of {lookup[at]} to {el.name}")
                     at.element = el
 # correct_elements_in_model()
 
@@ -334,10 +333,9 @@ def prepare_topology(st, monlib, h_change, ignore_unknown_links=False, raise_err
         keywords = []
     # these checks can be done after sorting links
     logger.writeln("Creating restraints..")
-    sio = io.StringIO()
-    topo = gemmi.prepare_topology(st, monlib, h_change=h_change, warnings=sio, reorder=False,
-                                  ignore_unknown_links=ignore_unknown_links, use_cispeps=use_cispeps)
-    for l in sio.getvalue().splitlines(): logger.writeln(" " + l)
+    with logger.with_prefix("  "):
+        topo = gemmi.prepare_topology(st, monlib, h_change=h_change, warnings=logger, reorder=False,
+                                      ignore_unknown_links=ignore_unknown_links, use_cispeps=use_cispeps)
     unknown_cc = set()
     link_related = set()
     nan_hydr = set()
@@ -665,34 +663,35 @@ def prepare_ncs_restraints(st, rms_loc_nlen=5, min_nalign=10, max_rms_loc=2.0):
             q = [x.name for x in pols[i][1]]
             for j in range(i+1, len(pols)):
                 al = gemmi.align_sequence_to_polymer(q, pols[j][1], pt, scoring)
-                if 0: # debug
-                    wrap_width = 100
-                    logger.writeln(f"seq1: {pols[i][0].name} {pols[i][1][0].seqid}..{pols[i][1][-1].seqid}")
-                    logger.writeln(f"seq2: {pols[j][0].name} {pols[j][1][0].seqid}..{pols[j][1][-1].seqid}")
-                    logger.writeln(f"match_count: {al.match_count}")
-                    s1 = gemmi.one_letter_code(q)
-                    p_seq = gemmi.one_letter_code(pols[j][1].extract_sequence())
-                    p1, p2 = al.add_gaps(s1, 1), al.add_gaps(p_seq, 2)
-                    for k in range(0, len(p1), wrap_width):
-                        logger.writeln(" seq.  {}".format(p1[k:k+wrap_width]))
-                        logger.writeln("       {}".format(al.match_string[k:k+wrap_width]))
-                        logger.writeln(" model {}\n".format(p2[k:k+wrap_width]))
                 if al.match_count < min_nalign: continue
                 su = gemmi.calculate_superposition(pols[i][1], pols[j][1], pt, gemmi.SupSelect.All)
-                obj = ext.NcsList.Ncs(al, pols[i][1], pols[j][1])
+                obj = ext.NcsList.Ncs(al, pols[i][1], pols[j][1], pols[i][0].name, pols[j][0].name)
                 obj.calculate_local_rms(rms_loc_nlen)
                 if len(obj.local_rms) == 0 or numpy.all(numpy.isnan(obj.local_rms)):
                     continue
                 ave_local_rms = numpy.nanmean(obj.local_rms)
                 if ave_local_rms > max_rms_loc: continue
                 ncslist.ncss.append(obj)
-                al_res.append({"chain_1": "{} ({}..{})".format(pols[i][0].name, pols[i][1][0].seqid, pols[i][1][-1].seqid),
-                               "chain_2": "{} ({}..{})".format(pols[j][0].name, pols[j][1][0].seqid, pols[j][1][-1].seqid),
+                al_res.append({"chain_1": "{} ({}..{})".format(obj.chains[0], obj.seqids[0][0], obj.seqids[-1][0]),
+                               "chain_2": "{} ({}..{})".format(obj.chains[1], obj.seqids[0][1], obj.seqids[-1][1]),
                                "aligned": al.match_count,
                                "identity": al.calculate_identity(1),
                                "rms": su.rmsd,
                                "ave(rmsloc)": ave_local_rms,
                                })
+                if al_res[-1]["identity"] < 100:
+                    wrap_width = 100
+                    logger.writeln(f"seq1: {pols[i][0].name} {pols[i][1][0].seqid}..{pols[i][1][-1].seqid}")
+                    logger.writeln(f"seq2: {pols[j][0].name} {pols[j][1][0].seqid}..{pols[j][1][-1].seqid}")
+                    logger.writeln(f"match_count: {al.match_count} (identity: {al_res[-1]['identity']:.2f})")
+                    s1 = gemmi.one_letter_code(q)
+                    p_seq = gemmi.one_letter_code(pols[j][1].extract_sequence())
+                    p1, p2 = al.add_gaps(s1, 1), al.add_gaps(p_seq, 2)
+                    for k in range(0, len(p1), wrap_width):
+                        logger.writeln(" seq1 {}".format(p1[k:k+wrap_width]))
+                        logger.writeln("      {}".format(al.match_string[k:k+wrap_width]))
+                        logger.writeln(" seq2 {}\n".format(p2[k:k+wrap_width]))
+
     ncslist.set_pairs()
     df = pandas.DataFrame(al_res)
     df.index += 1
@@ -755,7 +754,7 @@ class MetalCoordination:
                     logger.writeln(" (from ener_lib)")
                 else:
                     logger.writeln(" ".join("{:.4f} ({} coord)".format(x["median"], x["coord"]) for x in vals))
-                    ideals[el] = [(x["median"], x["mad"]) for x in vals if x["mad"] > 0]
+                    ideals[el] = [(x["median"], max(0.02, x["mad"]*1.5)) for x in vals if x["mad"] > 0]
             logger.writeln("")
             for i, am in enumerate(coords[metal]):
                 logger.writeln("  site {}: {}".format(i+1, lookup[am]))

servalcat/utils/symmetry.py

@@ -55,7 +55,7 @@ def ncsops_from_args(args, cell, map_and_start=None, st=None, helical_min_n=None
         start_xyz = numpy.zeros(3)
 
     if args.center is None:
-        A = numpy.array(cell.orthogonalization_matrix.tolist())
+        A = cell.orth.mat.array
         center = numpy.sum(A, axis=1) / 2 #+ start_xyz
         logger.writeln("Center: {}".format(center))
     else:
@@ -156,7 +156,7 @@ def show_operators_axis_angle(ops):
 def show_ncs_operators_axis_angle(ops):
     # ops: List of gemmi.NcsOp
     for i, op in enumerate(ops):
-        op2 = numpy.array(op.tr.mat.tolist())
+        op2 = op.tr.mat.array
         ax, ang = generate_operators.Rotation2AxisAngle_general(op2)
         axlab = "[{: .4f}, {: .4f}, {: .4f}]".format(*ax)
         trlab = "[{: 9.4f}, {: 9.4f}, {: 9.4f}]".format(*op.tr.vec.tolist())
@@ -210,7 +210,7 @@ def generate_helical_operators(start_xyz, center, axsym, deltaphi, deltaz, axis1
 
 def make_NcsOps_from_matrices(matrices, cell=None, center=None):
     if center is None:
-        A = numpy.array(cell.orthogonalization_matrix.tolist())
+        A = cell.orth.mat.array
         center = numpy.sum(A,axis=1) / 2
 
     center = gemmi.Vec3(*center)
@@ -225,9 +225,9 @@ def make_NcsOps_from_matrices(matrices, cell=None, center=None):
 # make_NcsOps_from_matrices()
 
 def find_center_of_origin(mat, vec): # may not be unique.
-    tmp = numpy.identity(3) - numpy.array(mat)
+    tmp = numpy.identity(3) - numpy.array(mat.array)
     ret = numpy.dot(numpy.linalg.pinv(tmp), vec.tolist())
-    resid = vec.tolist() - (numpy.dot(mat, -ret) + ret)
+    resid = vec.tolist() - (numpy.dot(mat.array, -ret) + ret)
     return gemmi.Vec3(*ret), gemmi.Vec3(*resid)
 # find_center_of_origin()
 

servalcat/xtal/french_wilson.py

@@ -101,14 +101,14 @@ def determine_Sigma_and_aniso(hkldata):
                 S = hkldata.binned_df.loc[i_bin, "S"]
                 f0 = numpy.nansum(integr.ll_int(hkldata.df.I.to_numpy()[idxes], hkldata.df.SIGI.to_numpy()[idxes], k_ani[idxes],
                                                 S * hkldata.df.epsilon.to_numpy()[idxes],
-                                                0, hkldata.df.centric.to_numpy()[idxes]+1))
+                                                numpy.zeros(len(idxes)), hkldata.df.centric.to_numpy()[idxes]+1))
                 shift = numpy.exp(ll_shift_bin_S(hkldata.df.I.to_numpy()[idxes], hkldata.df.SIGI.to_numpy()[idxes], k_ani[idxes],
                                                  S, hkldata.df.centric.to_numpy()[idxes]+1, hkldata.df.epsilon.to_numpy()[idxes]))
                 for k in range(3):
                     ss = shift**(1. / 2**k)
                     f1 = numpy.nansum(integr.ll_int(hkldata.df.I.to_numpy()[idxes], hkldata.df.SIGI.to_numpy()[idxes], k_ani[idxes],
                                                     S * ss * hkldata.df.epsilon.to_numpy()[idxes],
-                                                    0, hkldata.df.centric.to_numpy()[idxes]+1))
+                                                    numpy.zeros(len(idxes)), hkldata.df.centric.to_numpy()[idxes]+1))
                     #logger.writeln("bin {:3d} f0 = {:.3e} shift = {:.3e} df = {:.3e}".format(i_bin, f0, ss, f1 - f0))
                     if f1 < f0:
                         hkldata.binned_df.loc[i_bin, "S"] = S * ss
@@ -145,7 +145,7 @@ def ll_all_B(x, ssqmat, hkldata, adpdirs):
     for i_bin, idxes in hkldata.binned():
         ret += numpy.nansum(integr.ll_int(hkldata.df.I.to_numpy()[idxes], hkldata.df.SIGI.to_numpy()[idxes], k_ani[idxes],
                                           hkldata.binned_df.S[i_bin] * hkldata.df.epsilon.to_numpy()[idxes],
-                                          0, hkldata.df.centric.to_numpy()[idxes]+1))
+                                          numpy.zeros(len(idxes)), hkldata.df.centric.to_numpy()[idxes]+1))
     return ret
 
 def ll_shift_bin_S(Io, sigIo, k_ani, S, c, eps, exp_trans=True):
@@ -176,10 +176,12 @@ def ll_shift_B(x, ssqmat, hkldata, adpdirs):
 
 def expected_F_from_int(Io, sigo, k_ani, eps, c, S):
     to = Io / sigo - sigo / c / k_ani**2 / S / eps
+    tf = numpy.zeros(Io.size)
+    sig1 = numpy.ones(Io.size)
     k_num = numpy.where(c == 1,  0.5, 0.)
-    F = numpy.sqrt(sigo) * ext.integ_J_ratio(k_num, k_num - 0.5, False, to, 0., 1., c,
+    F = numpy.sqrt(sigo) * ext.integ_J_ratio(k_num, k_num - 0.5, False, to, tf, sig1, c,
                                              integr.exp2_threshold, integr.h, integr.N, integr.ewmax)
-    Fsq = sigo * ext.integ_J_ratio(k_num + 0.5, k_num - 0.5, False, to, 0., 1., c,
+    Fsq = sigo * ext.integ_J_ratio(k_num + 0.5, k_num - 0.5, False, to, tf, sig1, c,
                                    integr.exp2_threshold, integr.h, integr.N, integr.ewmax)
     varF = Fsq - F**2
     return F, numpy.sqrt(varF)