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Sophie

distrib > Fedora > 14 > x86_64 > by-pkgid > d303e55f31efdcdf7571abf68b6a4751 > files > 638

bkchem-0.14.0-2.pre1.fc14.noarch.rpm

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                bgcolor="#88bbee"><font color="#000000">Class: coords_generator</font>
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                align="right"><font color="#000000">../bkchem/oasa/oasa/coords_generator.py</font>
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                  <a name="Methods">Methods</a>&nbsp;
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<a href="#__init__">__init__</a><br>
<a href="#apply_gen_to_atoms">apply_gen_to_atoms</a><br>
<a href="#calculate_coords">calculate_coords</a><br>
<a href="#process_all_anelated_rings">process_all_anelated_rings</a><br>
<a href="#process_atom_neigbors">process_atom_neigbors</a><br>
<a href="#process_one_anelated_ring">process_one_anelated_ring</a><br>


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                <font color="#000000">__init__&nbsp;</font>
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        <font color="#000088"><pre>
__init__ ( self,  bond_length=1 )

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                  <a name="apply_gen_to_atoms"></a>&nbsp;
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                <font color="#000000">apply_gen_to_atoms&nbsp;</font>
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        <font color="#000088"><pre>
apply_gen_to_atoms (
        self,
        gen,
        atoms,
        start,
        bond_length=None,
        )

</pre></font>


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                  <a name="calculate_coords"></a>&nbsp;
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                <font color="#000000">calculate_coords&nbsp;</font>
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        <font color="#000088"><pre>
calculate_coords (
        self,
        mol,
        bond_length=0,
        force=0,
        )

</pre></font>

<p>the bond_length (when given) sets the self.bond_length,
    if bond_length == -1 we suppose that there is already part of the molecule containing
    coords and we calculate the bond_length from it;
    force says if we should recalc all coords</p>

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                <font color="#000000">process_all_anelated_rings&nbsp;</font>
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        <font color="#000088"><pre>
process_all_anelated_rings ( self,  base )

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                  <a name="process_atom_neigbors"></a>&nbsp;
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                <font color="#000000">process_atom_neigbors&nbsp;</font>
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        <font color="#000088"><pre>
process_atom_neigbors ( self,  v )

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                <font color="#000000">process_one_anelated_ring&nbsp;</font>
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        <font color="#000088"><pre>
process_one_anelated_ring ( self,  base )

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