Recover functionality to optimize molecular species

Uses quoted syntax, e.g. "CO", for species other than atomic ions.
This should recover the functionality without re-introducing the
anomalous behaviours of the c17_branch implementation.

Modify output routine to scale automatically with label widths.

source/optimize_func.cpp

@@ -154,8 +154,18 @@ chi2_type optimize_func(const realnum param[],
 		cdWarnings(ioQQQ);
 
 		/* print header before any of the individual chi2 values are printed */
+		int wlab = 4;
+		for( i=0; i < long(optimize.chTempLab.size()); i++ )
+		{
+			wlab = max(wlab,optimize.chTempLab[i].size());
+		}
+		for( i=0; i < long(optimize.chColDen_label.size()); i++ )
+		{
+			wlab = max(wlab,optimize.chColDen_label[i].size());
+		}
 		if( optimize.lgOptimize )
-			fprintf( ioQQQ, "  ID                    Model       Observed    error      chi**2     Type\n" );
+			fprintf( ioQQQ, " %*.*s%7s%12.12s%12.12s%12.12s%12.12s Type\n",
+						wlab,wlab,"ID","","Model","Observed","error","chi**2");
 		else
 			ASSERT( grid.lgGrid );
 
@@ -251,7 +261,8 @@ chi2_type optimize_func(const realnum param[],
 			nobs_cat[cat]++;
 			chi2_cat[cat] += chi1;
 
-			fprintf( ioQQQ, " %4.4s%7ld%12.4e%12.4e%12.5f%12.2e Temperature\n",
+			fprintf( ioQQQ, " %*.*s%7ld%12.4e%12.4e%12.5f%12.2e Temperature\n",
+						wlab, wlab,
 				 optimize.chTempLab[i].c_str(), optimize.ionTemp[i], temp_theory,
 				 optimize.temp_obs[i], optimize.temp_error[i], chi1 );
 		}
@@ -272,8 +283,9 @@ chi2_type optimize_func(const realnum param[],
 			cat = 1;
 			nobs_cat[cat]++;
 			chi2_cat[cat] += chi1;
-
-			fprintf( ioQQQ, " %4.4s%7ld%12.4e%12.4e%12.5f%12.2e Column density\n", 
+			
+			fprintf( ioQQQ, " %*.*s%7ld%12.4e%12.4e%12.5f%12.2e Column density\n",
+						wlab,wlab,
 				 optimize.chColDen_label[i].c_str(), optimize.ion_ColDen[i], theocl, 
 				 optimize.ColDen_Obs[i], optimize.ColDen_error[i], chi1 );
 		}

source/parse_optimize.cpp

@@ -304,31 +304,48 @@ STATIC void GetOptColDen(Parser &p )
 
 	while( !p.m_lgEOF )
 	{
-		/* order on line is element label (col 1-4), ionization stage, column density, err */
-		/* copy cap'd version of first 4 char of chCard to chColDen_label */
-		optimize.chColDen_label.push_back(elementnames.chElementNameShort[p.getElement()]);
-
-		/* now get the ion stage, this should be 1 for atom, up to element
-		 * number plus one */
-		long ion = nint(p.FFmtRead());
-		if( p.lgEOL() )
+		string chLabel;
+		if ( p.GetQuote( chLabel ) == 0 )
 		{
-			p.PrintLine( ioQQQ );
-			fprintf( ioQQQ, " The ionization stage MUST appear on this line.  Sorry.\n" );
-			cdEXIT(EXIT_FAILURE);
+			// Read a quote-delimited string, which will be interpreted
+			// by cdColm as a generic species label.  It would be better
+			// to do the lookup earlier, to validate the input and save
+			// repeated effort.
+			
+			/* order on line is species, column density, err */
+			optimize.chColDen_label.push_back(chLabel);
+			optimize.ion_ColDen.push_back(0);
 		}
-
-		/* the ion must be 1 or greater unless requesting a special,
-		 * like a molecule or excited state population, in which
-		 * case ion = 0
-		 * can't check on upper limit yet since have not resolved element name */
-		if( ion < 0 )
+		else
 		{
-			p.PrintLine( ioQQQ );
-			fprintf( ioQQQ, " An ionization stage of %ld does not make sense.  Sorry.\n", ion );
-			cdEXIT(EXIT_FAILURE);
+			/* order on line is element name (at least 4 characters), ionization stage, column density, err */
+			/* copy cap'd version of first 4 char of chCard to chColDen_label */
+			// The other branch can handle also ions, with the 'chemical'
+			// syntax '"H+"' (in quotes), rather than 'HYDR 2' below
+			optimize.chColDen_label.push_back(elementnames.chElementNameShort[p.getElement()]);
+			
+			/* now get the ion stage, this should be 1 for atom, up to element
+			 * number plus one */
+			long ion = nint(p.FFmtRead());
+			if( p.lgEOL() )
+			{
+				p.PrintLine( ioQQQ );
+				fprintf( ioQQQ, " The ionization stage MUST appear on this line.  Sorry.\n" );
+				cdEXIT(EXIT_FAILURE);
+			}
+			
+			/* the ion must be 1 or greater unless requesting a special,
+			 * like a molecule or excited state population, in which
+			 * case ion = 0
+			 * can't check on upper limit yet since have not resolved element name */
+			if( ion < 0 )
+			{
+				p.PrintLine( ioQQQ );
+				fprintf( ioQQQ, " An ionization stage of %ld does not make sense.  Sorry.\n", ion );
+				cdEXIT(EXIT_FAILURE);
+			}
+			optimize.ion_ColDen.push_back(ion);
 		}
-		optimize.ion_ColDen.push_back(ion);
 
 		optimize.ColDen_Obs.push_back( realnum(exp10(p.FFmtRead())) );
 		if( p.lgEOL() )