File: utils.py

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import os,sys
import datetime
import pandas as pd
import numpy as np
from . import TreeTimeError, MissingDataError

class DateConversion(object):
    """
    Small container class to store parameters to convert between branch length
    as it is used in ML computations and the dates of the nodes.
    It is assumed that the conversion formula is 'length = k*date + b'
    """
    def __init__(self):

        self.clock_rate = 0
        self.intercept = 0
        self.chisq = 0
        self.r_val = 0
        self.cov = None
        self.sigma = 0
        self.valid_confidence = False

    def __str__(self):
        if self.cov is not None and self.valid_confidence:
            dslope = np.sqrt(self.cov[0,0])
            outstr = ('Root-Tip-Regression:\n --rate:\t%1.3e +/- %1.2e (one std-dev)\n --chi^2:\t%1.2f\n --r^2:  \t%1.2f\n'
                  %(self.clock_rate, dslope, self.chisq**2, self.r_val**2))
        else:
            outstr = ('Root-Tip-Regression:\n --rate:\t%1.3e\n --r^2:  \t%1.2f\n'
                  %(self.clock_rate, self.r_val**2))

        return outstr


    @classmethod
    def from_regression(cls, clock_model):
        """
        Create the conversion object automatically from the tree

        Parameters
        ----------

         clock_model : dict
            dictionary as returned from TreeRegression with fields intercept and slope

        """
        dc = cls()
        dc.clock_rate = clock_model['slope']
        dc.intercept = clock_model['intercept']
        dc.chisq = clock_model['chisq'] if 'chisq' in clock_model else None
        dc.valid_confidence = clock_model['valid_confidence'] if 'valid_confidence' in clock_model else False
        if 'cov' in clock_model and dc.valid_confidence:
            dc.cov = clock_model['cov']
        dc.r_val = clock_model['r_val']
        return dc


    def get_branch_len(self, date1, date2):
        """
        Compute branch length given the dates of the two nodes.

        Parameters
        -----------

         date1 : int
            date of the first node (days before present)

         date2 : int
            date of the second node (days before present)

        Returns:
        --------

         branch length : double
            Branch length, assuming that the dependence
            between the node date and the node depth in the the tree is linear.

        """
        return abs(date1 - date2) * self.clock_rate


    def get_time_before_present(self, numdate):
        """
        Convert the numeric date to the branch-len scale
        """
        return (numeric_date() - numdate) * abs(self.clock_rate)


    def to_years(self, abs_t):
        """
        Convert the time before present measured in branch length units to years

        """
        return abs_t / abs(self.clock_rate)


    def to_numdate(self, tbp):
        """
        Convert time before present measured in clock rate units to numeric calendar dates
        """
        return numeric_date() - self.to_years(tbp)


    def numdate_from_dist2root(self, d2r):
        """
        estimate the numerical date based on the distance to root.
        -> crude dating of internal nodes
        """
        return (d2r-self.intercept)/self.clock_rate


    def clock_deviation(self, numdate, d2r):
        """
        calculate the deviatio of the
        """
        return (self.numdate_from_dist2root(d2r) - numdate)*self.clock_rate



def min_interp(interp_object):
    """
    Find the global minimum of a function represented as an interpolation object.
    """
    try:
        return interp_object.x[interp_object(interp_object.x).argmin()]
    except Exception as e:
        s = "Cannot find minimum of the interpolation object" + str(interp_object.x) + \
        "Minimal x: " + str(interp_object.x.min()) + "Maximal x: " + str(interp_object.x.max())
        raise e


def median_interp(interp_object):
    """
    Find the median of the function represented as an interpolation object.
    """
    new_grid = np.sort(np.concatenate([interp_object.x[:-1] + 0.1*ii*np.diff(interp_object.x)
                                       for ii in range(10)]).flatten())

    tmp_prop = np.exp(-(interp_object(new_grid)-interp_object.y.min()))
    tmp_cumsum = np.cumsum(0.5*(tmp_prop[1:]+tmp_prop[:-1])*np.diff(new_grid))
    median_index = min(len(tmp_cumsum)-3, max(2,np.searchsorted(tmp_cumsum, tmp_cumsum[-1]*0.5)+1))
    return new_grid[median_index]


def numeric_date(dt=None):
    """
    Convert datetime object to the numeric date.
    The numeric date format is YYYY.F, where F is the fraction of the year passed

    Parameters
    ----------
     dt:  datetime.datetime, None
        date of to be converted. if None, assume today

    """
    from calendar import isleap

    if dt is None:
        dt = datetime.datetime.now()

    days_in_year = 366 if isleap(dt.year) else 365
    try:
        res = dt.year + (dt.timetuple().tm_yday-0.5) / days_in_year
    except:
        res = None

    return res


def datetime_from_numeric(numdate):
    """convert a numeric decimal date to a python datetime object
    Note that this only works for AD dates since the range of datetime objects
    is restricted to year>1.

    Parameters
    ----------
    numdate : float
        numeric date as in 2018.23

    Returns
    -------
    datetime.datetime
        datetime object
    """
    from calendar import isleap
    days_in_year = 366 if isleap(int(numdate)) else 365
    # add a small number of the time elapsed in a year to avoid
    # unexpected behavior for values 1/365, 2/365, etc
    days_elapsed = int(((numdate%1)+1e-10)*days_in_year)
    date = datetime.datetime(int(numdate),1,1) + datetime.timedelta(days=days_elapsed)
    return date


def datestring_from_numeric(numdate):
    """convert a numerical date to a formated date string YYYY-MM-DD

    Parameters
    ----------
    numdate : float
        numeric date as in 2018.23

    Returns
    -------
    str
        date string YYYY-MM-DD
    """
    try:
        return datetime.datetime.strftime(datetime_from_numeric(numdate), "%Y-%m-%d")
    except:
        year = int(np.floor(numdate))
        dt = datetime_from_numeric(1900+(numdate%1))
        return "%04d-%02d-%02d"%(year, dt.month, dt.day)


def parse_dates(date_file, name_col=None, date_col=None):
    """
    parse dates from the arguments and return a dictionary mapping
    taxon names to numerical dates.

    Parameters
    ----------
    date_file : str
        name of csv/tsv file to parse meta data from
    name_col : str, optional
        name of column containing taxon names. If None, will use
        first column that contains 'name', 'strain', 'accession'
    date_col : str, optional
        name of column containing taxon names. If None, will use 
        a column that contains the substring 'date'

    Returns
    -------
    dict[str, float | list[float]]
        dictionary mapping taxon names to numeric dates (float year)
        It will first try to parse date column strings as float, then as min/max
        pair of floats (e.g. '[2018.2:2018.4]'), then as date strings using
        pandas.to_datetime and finally as ambiguous date such as 2018-05-XX
        Numeric date values are returned as float or a list of floats with
        2 elements [min, max] if the date is ambiguous.
    """
    print("\nAttempting to parse dates...")
    dates = {}
    if not os.path.isfile(date_file):
        print("\n\tERROR: file %s does not exist, exiting..."%date_file)
        return dates
    # separator for the csv/tsv file. If csv, we'll strip extra whitespace around ','
    full_sep = '\t' if date_file.endswith('.tsv') else r'\s*,\s*'

    try:
        # read the metadata file into pandas dataframe.
        df = pd.read_csv(date_file, sep=full_sep, engine='python', dtype='str', index_col=False)
        # check the metadata has strain names in the first column
        # look for the column containing sampling dates
        # We assume that the dates might be given either in human-readable format
        # (e.g. ISO dates), or be already converted to the numeric format.
        potential_date_columns = []
        potential_numdate_columns = []
        potential_index_columns = []
        # Scan the dataframe columns and find ones which likely to store the
        # dates
        for ci,col in enumerate(df.columns):
            d = df.iloc[0,ci]
            # strip quotation marks
            if type(d)==str and d[0] in ['"', "'"] and d[-1] in ['"', "'"]:
                for i,tmp_d in enumerate(df.iloc[:,ci]):
                    df.iloc[i,ci] = tmp_d.strip(d[0])
            if 'date' in col.lower():
                potential_date_columns.append((ci, col))
            if any([x==col.lower() for x in ['name', 'strain', 'accession']]):
                potential_index_columns.append((ci, col))

        if date_col and date_col not in df.columns:
            raise MissingDataError("ERROR: specified column for dates does not exist. \n\tAvailable columns are: "\
                                +", ".join(df.columns)+"\n\tYou specified '%s'"%date_col)

        if name_col and name_col not in df.columns:
            raise MissingDataError("ERROR: specified column for the taxon name does not exist. \n\tAvailable columns are: "\
                                +", ".join(df.columns)+"\n\tYou specified '%s'"%name_col)


        dates = {}
        # if a potential numeric date column was found, use it
        # (use the first, if there are more than one)
        if not (len(potential_index_columns) or name_col):
            raise MissingDataError("ERROR: Cannot read metadata: need at least one column that contains the taxon labels."
                  " Looking for the first column that contains 'name', 'strain', or 'accession' in the header.")
        else:
            # use the first column that is either 'name', 'strain', 'accession'
            if name_col is None:
                index_col = sorted(potential_index_columns)[0][1]
            else:
                index_col = name_col
            print("\tUsing column '%s' as name. This needs match the taxon names in the tree!!"%index_col)

        if len(potential_date_columns)>=1 or date_col:
            #try to parse the csv file with dates in the idx column:
            if date_col is None:
                date_col = potential_date_columns[0][1]

            print("\tUsing column '%s' as date."%date_col)
            for ri, row in df.iterrows():
                date_str = row.loc[date_col]
                k = row.loc[index_col]
                # try parsing as a float first
                try:
                    if date_str:
                        dates[k] = float(date_str)
                    else:
                        dates[k] = None
                    continue
                except ValueError:
                    # try whether the date string can be parsed as [2002.2:2004.3]
                    # to indicate general ambiguous ranges
                    if date_str[0]=='[' and date_str[-1]==']' and len(date_str[1:-1].split(':'))==2:
                        try:
                            dates[k] = [float(x) for x in date_str[1:-1].split(':')]
                            continue
                        except ValueError:
                            pass
                    # try date format parsing 2017-08-12
                    try:
                        tmp_date = pd.to_datetime(date_str)
                        dates[k] = numeric_date(tmp_date)
                    except ValueError:  # try ambiguous date format parsing 2017-XX-XX
                        lower, upper = ambiguous_date_to_date_range(date_str, '%Y-%m-%d')
                        if lower is not None:
                            dates[k] = [numeric_date(x) for x in [lower, upper]]

        else:
            raise MissingDataError("ERROR: Metadata file has no column which looks like a sampling date!")

        if all(v is None for v in dates.values()):
            raise MissingDataError("ERROR: Cannot parse dates correctly! Check date format.")
        return dates
    except TreeTimeError as err:
        raise err
    except:
        raise


def ambiguous_date_to_date_range(mydate, fmt="%Y-%m-%d", min_max_year=None):
    """parse an abiguous date such as 2017-XX-XX to [2017,2017.999]

    Parameters
    ----------
    mydate : str
        date string to be parsed
    fmt : str
        format descriptor. default is %Y-%m-%d
    min_max_year : None, optional
        if date is completely unknown, use this as bounds.

    Returns
    -------
    tuple
        upper and lower bounds on the date. return (None, None) if errors
    """
    sep = fmt.split('%')[1][-1]
    min_date, max_date = {}, {}
    today = datetime.date.today()

    for val, field  in zip(mydate.split(sep), fmt.split(sep+'%')):
        f = 'year' if 'y' in field.lower() else ('day' if 'd' in field.lower() else 'month')
        if 'XX' in val:
            if f=='year':
                if min_max_year:
                    min_date[f]=min_max_year[0]
                    if len(min_max_year)>1:
                        max_date[f]=min_max_year[1]
                    elif len(min_max_year)==1:
                        max_date[f]=4000 #will be replaced by 'today' below.
                else:
                    return None, None
            elif f=='month':
                min_date[f]=1
                max_date[f]=12
            elif f=='day':
                min_date[f]=1
                max_date[f]=31
        else:
            try:
                min_date[f]=int(val)
                max_date[f]=int(val)
            except ValueError:
                print("Can't parse date string: "+mydate, file=sys.stderr)
                return None, None
    max_date['day'] = min(max_date['day'], 31 if max_date['month'] in [1,3,5,7,8,10,12]
                                           else 28 if max_date['month']==2 else 30)
    lower_bound = datetime.date(year=min_date['year'], month=min_date['month'], day=min_date['day'])
    upper_bound = datetime.date(year=max_date['year'], month=max_date['month'], day=max_date['day'])
    return (lower_bound, upper_bound if upper_bound<today else today)


def tree_layout(tree):
    leaf_count=0
    for ni,node in enumerate(tree.find_clades(order="postorder")):
        if node.is_terminal():
            leaf_count+=1
            node.ypos=leaf_count
        else:
            tmp = np.array([c.ypos for c in node])
            node.ypos=0.5*(np.max(tmp) + np.min(tmp))


def tree_inference(aln_fname, tree_fname, tmp_dir=None,
                   methods = None, **kwargs):
    import os,shutil
    from Bio import Phylo
    if methods is None:
        methods = ['iqtree', 'fasttree', 'raxml']
    if not os.path.isfile(aln_fname):
        print("alignment file does not exist")

    cwd = os.getcwd()
    if tmp_dir:
        if not os.path.isdir(tmp_dir):
            try:
                os.makedirs(tmp_dir)
            except OSError as e:
                print("Cannot create run_dir",e)
        aln_fname_base = os.path.basename(aln_fname)
        shutil.copyfile(aln_fname,os.path.join(tmp_dir, aln_fname_base))
        aln_fname = aln_fname_base
        os.chdir(tmp_dir)

    for method in methods:
        T = None
        try:
            if method.lower()=='iqtree':
                T = build_newick_iqtree(aln_fname)
            elif method.lower()=='fasttree':
                T = build_newick_fasttree(aln_fname, nuc=True)
            elif method.lower()=='raxml':
                T = build_newick_raxml(aln_fname)
            else:
                print("Method not supported",method)
            if T:
                break
        except:
            continue
    os.chdir(cwd)
    if T is None:
        msg = f"tree building failed. tried '{','.join(methods)}', but none worked"
        print(msg)
        raise(TreeTimeError(msg))
    else:
        Phylo.write(T, tree_fname, 'newick')


def build_newick_fasttree(aln_fname, nuc=True):
    import os
    from Bio import Phylo
    print("Building tree with fasttree")
    tree_cmd = ["fasttree"]
    if nuc: tree_cmd.append("-nt")

    tree_cmd.extend([aln_fname,"1>","tmp.nwk", "2>", "fasttree_stderr"])
    os.system(" ".join(tree_cmd))
    return Phylo.read("tmp.nwk", 'newick')


def build_newick_raxml(aln_fname, nthreads=2, raxml_bin="raxml", **kwargs):
    import shutil,os
    print("Building tree with raxml")
    from Bio import Phylo, AlignIO
    AlignIO.write(AlignIO.read(aln_fname, 'fasta'),"temp.phyx", "phylip-relaxed")
    cmd = raxml_bin + " -f d -T " + str(nthreads) + " -m GTRCAT -c 25 -p 235813 -n tre -s temp.phyx"
    os.system(cmd)
    return Phylo.read('RAxML_bestTree.tre', "newick")


def build_newick_iqtree(aln_fname, nthreads=2, iqtree_bin="iqtree",
                        iqmodel="HKY",  **kwargs):
    import os
    from Bio import Phylo, AlignIO
    print("Building tree with iqtree")
    aln = None
    for fmt in ['fasta', 'phylip-relaxed']:
        try:
            aln = AlignIO.read(aln_fname, fmt)
            break
        except:
            continue

    if aln is None:
        raise ValueError("failed to read alignment for tree building")

    aln_file = "temp.fasta"
    seq_names = set()
    for s in aln:
        tmp  = s.id
        for c, sub in zip('/|()', 'VWXY'):
            tmp = tmp.replace(c, '_%s_%s_'%(sub,sub))
        if tmp in seq_names:
            print("A sequence with name {} already exists, skipping....".format(s.id))
            continue
        s.id = tmp
        s.name = s.id
        s.description = ''
        seq_names.add(s.id)

    AlignIO.write(aln, aln_file, 'fasta')

    fast_opts = [
        "-ninit", "2",
        "-n",     "2",
        "-me",    "0.05"
    ]

    call = ["iqtree"] + fast_opts +["-nt", str(nthreads), "-s", aln_file, "-m", iqmodel,
            ">", "iqtree.log"]

    os.system(" ".join(call))
    T = Phylo.read(aln_file+".treefile", 'newick')
    for n in T.get_terminals():
        tmp = n.name
        for c, sub in zip('/|()', 'VWXY'):
            tmp = tmp.replace('_%s_%s_'%(sub,sub), c)
        n.name = tmp
    return T

def clip(a, min_val, max_val):
    return np.maximum(min_val, np.minimum(a, max_val))

if __name__ == '__main__':
    pass