lass="stringliteral">" *FAILED* \n\tCould not initialize parameters\n"</span>;
<a name="l00198"></a>00198     <span class="keywordflow">return</span> 1;
<a name="l00199"></a>00199   }
<a name="l00200"></a>00200   
<a name="l00201"></a>00201   PDBStructure prot(my_params.prot_fname);
<a name="l00202"></a>00202   <span class="keywordflow">if</span>(my_params.lig_fname.length()){
<a name="l00203"></a>00203     mol2File lig(my_params.lig_fname);
<a name="l00204"></a>00204     lig.calc_charge_sums();
<a name="l0