#include "pdb.h"


double reference_volume[21] = {   63.83   , /* GLY */
			          90.09  , /* ALA */
			         139.17  , /* VAL */
			         164.53  , /* LEU */
			         164.88  , /* ILE */
			         123.49  , /* PRO */
			         167.76  , /* MET */
			         193.21  , /* PHE */
			         197.48  , /* TYR */
			         232.60  , /* TRP */
			          94.21  , /* SER */
			         119.91  , /* THR */
			         127.47  , /* ASN */
			         149.75  , /* GLN */
			         113.15  , /* CYS */
			         159.43  , /* HIS */
			         139.76  , /* GLU */
			         117.24  , /* ASP */
			         193.48  , /* ARG */
			         169.99  , /* LYS */
			         104.45            /* ssbonded */
				  };

double residue_molecular_weight[21] = {   57.05  , /* GLY */
					   71.09 , /* ALA */
					   99.14 , /* VAL */
					   113.16 , /* LEU */
					   113.16 , /* ILE */
					   97.12 , /* PRO */
					   131.19 , /* MET */
					   147.18 , /* PHE */
					   163.18 , /* TYR */
					   186.21 , /* TRP */
					   87.08 , /* SER */
					   101.11 , /* THR */
					   114.11 , /* ASN */
					   128.14 , /* GLN */
					   103.1 , /* CYS */
					   137.14 , /* HIS */
					   128.12 , /* GLU */
					   114.09 , /* ASP */
					   157.19 , /* ARG */
					   129.17 , /* LYS */
					   102.1 /* ssbonded */
					   };


double residue_frequency[21] = {   0.072 , /* GLY */
				   0.083 , /* ALA */
				   0.066 , /* VAL */
				   0.090 , /* LEU */
				   0.052 , /* ILE */
				   0.051 , /* PRO */
				   0.024 , /* MET */
				   0.039 , /* PHE */
				   0.032 , /* TYR */
				   0.013 , /* TRP */
				   0.069 , /* SER */
				   0.058 , /* THR */
				   0.044 , /* ASN */
				   0.040 , /* GLN */
				   0.009 , /* CYS */
				   0.022 , /* HIS */
				   0.062 , /* GLU */
				   0.053 , /* ASP */
				   0.057 , /* ARG */
				   0.057 , /* LYS */
				   0.008 /* ssbonded */
				   };


void maybe_read_reference_volume(int force) 
{
  char *reference_file = command_line_arg("reference") ;
  if (reference_file != NULL)
    {
      FILE *ff = fopen(reference_file, "r") ;
      int index ;
      double reference ;
      char buffer[100] ;
      if (ff == NULL)
	serious_error(ARG_TYPE_STRING, "Failed to open file", reference_file) ;
      while (1)
	{
#if       defined (__linux__)
	  index = fscanf(ff,"%s %lf", buffer, &reference) ; 
#else 
	  index = fscanf(ff,"%s %Lf", buffer, &reference) ; 
#endif
	  if (index == EOF) break;
	  if (index == 1) 
	    serious_error(ARG_TYPE_STRING, "Wrong refrence volume specified for residue", buffer) ;
	  if (buffer[3] == '(' && buffer[4] == 'S')
	    index = 20 ;
	  else { residue_description *rd = find_residue_type (buffer) ;
		 if (rd == NULL)
		   serious_error(ARG_TYPE_STRING, "Wrong residue name", buffer) ;
		 index = rd-> index ;
	       }
	  reference_volume[index] = reference ;
		
	}
    }
  else if (force)
    serious_error (ARG_TYPE_STRING, "Reference file must be given as argument", "") ;

	      
}