gromacs/fileformats/ndx.py
def write(self, filename=None, ncol=ncol, format=format):
        """Write index file to *filename* (or overwrite the file that the index was read from)"""
        with open(self.filename(filename, ext='ndx'), 'w') as ndx:
            for name in self:
                atomnumbers = self._getarray(name)  # allows overriding
                ndx.write('[ {0!s} ]\n'.format(name))
                for k in range(0, len(atomnumbers), ncol):
                    line = atomnumbers[k:k+ncol].astype(int)   # nice formatting in ncol-blocks
                    n = len(line)
                    ndx.write((" ".join(n*[format])+'\n') % tuple(line))
                ndx.write('\n')
def write(self, filename=None, ncol=ncol, format=format):
        """Write index file to *filename* (or overwrite the file that the index was read from)"""
        with open(self.filename(filename, ext='ndx'), 'w') as ndx:
            for name in self:
                atomnumbers = self._getarray(name)  # allows overriding
                ndx.write('[ {0!s} ]\n'.format(name))
                for k in range(0, len(atomnumbers), ncol):
                    line = atomnumbers[k:k+ncol].astype(int)   # nice formatting in ncol-blocks
                    n = len(line)
                    ndx.write((" ".join(n*[format])+'\n') % tuple(line))
                ndx.write('\n')
def write ( self , filename = None , ncol = ncol , format = format ) : with open ( self . filename ( filename , ext = 'ndx' ) , 'w' ) as ndx : for name in self : atomnumbers = self . _getarray ( name ) # allows overriding ndx . write ( '[ {0!s} ]\n' . format ( name ) ) for k in range ( 0 , len ( atomnumbers ) , ncol ) : line = atomnumbers [ k : k + ncol ] . astype ( int ) # nice formatting in ncol-blocks n = len ( line ) ndx . write ( ( " " . join ( n * [ format ] ) + '\n' ) % tuple ( line ) ) ndx . write ( '\n' )
Write index file to *filename* (or overwrite the file that the index was read from)
Write index file to * filename * ( or overwrite the file that the index was read from )