Changeset 1847 for branches/newmole

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Timestamp:
03/15/08 06:32:18 (10 months ago)
Author:
rjrw
Message:

Eliminate unused TH85 default molecular solution (and a further VS
warning).

Files:
1 modified

Legend:

Unmodified
Added
Removed

  • branches/newmole/source/mole_species.cpp

    r1846 r1847  
    3636STATIC struct molecule *newspecies(const char label[7], enum spectype type,  
    3737                                                                                                                                         enum mole_state state, realnum *location,  
    38                                                                                                                                          double frac0, realnum form_enthalpy); 
     38                                                                                                                                         realnum form_enthalpy); 
    3939STATIC struct chem_element_s *findelement(const char buf[]); 
    4040STATIC bool isactive(struct molecule *p); 
    … …  
    122122         
    123123        /* Zero density pseudo-species to return when molecule is switched off */ 
    124         null_mole = newspecies("      ",OTHER,MOLE_NULL,NULL,0.,0.); 
     124        null_mole = newspecies("      ",OTHER,MOLE_NULL,NULL,0.); 
    125125        null_mole->den = null_mole->column = null_mole->xFracLim = 0.; null_mole->index = -1; 
    126126 
    127         sp = newspecies("C     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCARBON][0]),1.00e+00, 711.2f); 
    128         sp = newspecies("O     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipOXYGEN][0]),1.13e+05, 246.8f); 
    129         sp = newspecies("Si    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSILICON][0]),3.56e-04, 446.0f); 
    130         sp = newspecies("N     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNITROGEN][0]),2.25e+00, 470.8f); 
    131         sp = newspecies("S     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSULPHUR][0]),6.90e-03, 274.7f); 
    132         sp = newspecies("Cl    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCHLORINE][0]),6.90e-03, 119.6f); 
    133         sp = newspecies("Ne    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNEON][0]),6.90e-03, 0.0f); // Binding energy ??  
    134         sp = newspecies("C+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCARBON][1]),6.79e+04, 1797.6f); 
    135         sp = newspecies("O+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipOXYGEN][1]),1.58e+01, 1560.7f); 
    136         sp = newspecies("Si+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSILICON][1]),1.79e+02, 1233.0f); 
    137         sp = newspecies("N+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNITROGEN][1]),2.62e-10, 1873.1f); 
    138         sp = newspecies("S+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSULPHUR][1]),1.79e+03, 1272.0f); 
    139         sp = newspecies("Cl+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCHLORINE][1]),3.71e-09, 1371.0f); 
    140         sp = newspecies("Ne+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNEON][1]),3.71e-09, 0.0f);// Binding energy ??  
    141         sp = newspecies("C+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCARBON][2]),1.10e-06, 0.0f);// Binding energy ??  
    142         sp = newspecies("O+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipOXYGEN][2]),1.10e-06, 0.0f);// Binding energy ??  
    143         sp = newspecies("Si+2  ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSILICON][2]),1.10e-06, 0.0f);// Binding energy ??  
    144         sp = newspecies("N+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNITROGEN][2]),1.10e-06, 0.0f);// Binding energy ??  
    145         sp = newspecies("S+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSULPHUR][2]),1.10e-06, 0.0f);// Binding energy ??  
    146         sp = newspecies("Cl+2  ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCHLORINE][2]),1.10e-06, 0.0f);// Binding energy ??  
    147         sp = newspecies("Ne+2  ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNEON][2]),1.10e-06, 0.0f);// Binding energy ??  
    148         sp = newspecies("CH    ",MOLECULE,MOLE_ACTIVE,NULL,1.10e-06, 592.5f); 
    149         sp = newspecies("CH+   ",MOLECULE,MOLE_ACTIVE,NULL,6.99e-05, 1619.1f); 
    150         sp = newspecies("OH    ",MOLECULE,MOLE_ACTIVE,NULL,2.15e-03, 38.4f); 
    151         sp = newspecies("OH+   ",MOLECULE,MOLE_ACTIVE,NULL,2.45e-04, 1292.7f); 
    152         sp = newspecies("O2    ",MOLECULE,MOLE_ACTIVE,NULL,1.91e-07, 0.0f); 
    153         sp = newspecies("CO    ",MOLECULE,MOLE_ACTIVE,NULL,4.05e-05, -113.8f); 
    154         sp = newspecies("CO+   ",MOLECULE,MOLE_ACTIVE,NULL,2.16e-06, 1238.3f); 
    155         sp = newspecies("H2O   ",MOLECULE,MOLE_ACTIVE,NULL,1.60e-11, -238.9f); 
    156         sp = newspecies("H2O+  ",MOLECULE,MOLE_ACTIVE,NULL,1.27e-10, 977.9f); 
    157         sp = newspecies("O2+   ",MOLECULE,MOLE_ACTIVE,NULL,1.17e-06, 1164.7f); 
    158         sp = newspecies("H3O+  ",MOLECULE,MOLE_ACTIVE,NULL,3.44e-17, 597.0f); 
    159         sp = newspecies("CH2+  ",MOLECULE,MOLE_ACTIVE,NULL,3.71e-09, 1386.0f); 
    160         sp = newspecies("CH2   ",MOLECULE,MOLE_ACTIVE,NULL,8.59e-13, 390.0f); 
    161         sp = newspecies("HCO+  ",MOLECULE,MOLE_ACTIVE,NULL,4.01e-10, 825.6f); 
    162         sp = newspecies("CH3+  ",MOLECULE,MOLE_ACTIVE,NULL,7.02e-16, 1098.0f); 
    163         sp = newspecies("CH3   ",MOLECULE,MOLE_ACTIVE,NULL,4.59e-19, 149.0f); 
    164         sp = newspecies("CH4   ",MOLECULE,MOLE_ACTIVE,NULL,9.12e-28, -66.8f); 
    165         sp = newspecies("CH4+  ",MOLECULE,MOLE_ACTIVE,NULL,1.03e-28, 1140.0f); 
    166         sp = newspecies("CH5+  ",MOLECULE,MOLE_ACTIVE,NULL,8.16e-28, 905.0f); 
    167         sp = newspecies("SiH2+ ",MOLECULE,MOLE_ACTIVE,NULL,2.07e-13, 1155.2f); 
    168         sp = newspecies("SiH   ",MOLECULE,MOLE_ACTIVE,NULL,1.80e-14, 374.9f); 
     127        sp = newspecies("C     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCARBON][0]), 711.2f); 
     128        sp = newspecies("O     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipOXYGEN][0]), 246.8f); 
     129        sp = newspecies("Si    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSILICON][0]), 446.0f); 
     130        sp = newspecies("N     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNITROGEN][0]), 470.8f); 
     131        sp = newspecies("S     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSULPHUR][0]), 274.7f); 
     132        sp = newspecies("Cl    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCHLORINE][0]), 119.6f); 
     133        sp = newspecies("Ne    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNEON][0]), 0.0f); // Binding energy ??  
     134        sp = newspecies("C+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCARBON][1]), 1797.6f); 
     135        sp = newspecies("O+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipOXYGEN][1]), 1560.7f); 
     136        sp = newspecies("Si+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSILICON][1]), 1233.0f); 
     137        sp = newspecies("N+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNITROGEN][1]), 1873.1f); 
     138        sp = newspecies("S+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSULPHUR][1]), 1272.0f); 
     139        sp = newspecies("Cl+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCHLORINE][1]), 1371.0f); 
     140        sp = newspecies("Ne+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNEON][1]), 0.0f);// Binding energy ??  
     141        sp = newspecies("C+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCARBON][2]), 0.0f);// Binding energy ??  
     142        sp = newspecies("O+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipOXYGEN][2]), 0.0f);// Binding energy ??  
     143        sp = newspecies("Si+2  ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSILICON][2]), 0.0f);// Binding energy ??  
     144        sp = newspecies("N+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNITROGEN][2]), 0.0f);// Binding energy ??  
     145        sp = newspecies("S+2   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipSULPHUR][2]), 0.0f);// Binding energy ??  
     146        sp = newspecies("Cl+2  ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipCHLORINE][2]), 0.0f);// Binding energy ??  
     147        sp = newspecies("Ne+2  ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipNEON][2]), 0.0f);// Binding energy ??  
     148        sp = newspecies("CH    ",MOLECULE,MOLE_ACTIVE,NULL, 592.5f); 
     149        sp = newspecies("CH+   ",MOLECULE,MOLE_ACTIVE,NULL, 1619.1f); 
     150        sp = newspecies("OH    ",MOLECULE,MOLE_ACTIVE,NULL, 38.4f); 
     151        sp = newspecies("OH+   ",MOLECULE,MOLE_ACTIVE,NULL, 1292.7f); 
     152        sp = newspecies("O2    ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     153        sp = newspecies("CO    ",MOLECULE,MOLE_ACTIVE,NULL, -113.8f); 
     154        sp = newspecies("CO+   ",MOLECULE,MOLE_ACTIVE,NULL, 1238.3f); 
     155        sp = newspecies("H2O   ",MOLECULE,MOLE_ACTIVE,NULL, -238.9f); 
     156        sp = newspecies("H2O+  ",MOLECULE,MOLE_ACTIVE,NULL, 977.9f); 
     157        sp = newspecies("O2+   ",MOLECULE,MOLE_ACTIVE,NULL, 1164.7f); 
     158        sp = newspecies("H3O+  ",MOLECULE,MOLE_ACTIVE,NULL, 597.0f); 
     159        sp = newspecies("CH2+  ",MOLECULE,MOLE_ACTIVE,NULL, 1386.0f); 
     160        sp = newspecies("CH2   ",MOLECULE,MOLE_ACTIVE,NULL, 390.0f); 
     161        sp = newspecies("HCO+  ",MOLECULE,MOLE_ACTIVE,NULL, 825.6f); 
     162        sp = newspecies("CH3+  ",MOLECULE,MOLE_ACTIVE,NULL, 1098.0f); 
     163        sp = newspecies("CH3   ",MOLECULE,MOLE_ACTIVE,NULL, 149.0f); 
     164        sp = newspecies("CH4   ",MOLECULE,MOLE_ACTIVE,NULL, -66.8f); 
     165        sp = newspecies("CH4+  ",MOLECULE,MOLE_ACTIVE,NULL, 1140.0f); 
     166        sp = newspecies("CH5+  ",MOLECULE,MOLE_ACTIVE,NULL, 905.0f); 
     167        sp = newspecies("SiH2+ ",MOLECULE,MOLE_ACTIVE,NULL, 1155.2f); 
     168        sp = newspecies("SiH   ",MOLECULE,MOLE_ACTIVE,NULL, 374.9f); 
    169169        fixit(); /* Formation enthalpy of SiOH+ ?? */ 
    170         sp = newspecies("SiOH+ ",MOLECULE,MOLE_ACTIVE,NULL,5.39e-15, 0.0f); 
    171         sp = newspecies("SiO   ",MOLECULE,MOLE_ACTIVE,NULL,3.89e-14, -101.6f); 
    172         sp = newspecies("SiO+  ",MOLECULE,MOLE_ACTIVE,NULL,2.27e-08, 1001.2f); 
    173         sp = newspecies("N2    ",MOLECULE,MOLE_ACTIVE,NULL,2.46e-17, 0.0f); 
    174         sp = newspecies("N2+   ",MOLECULE,MOLE_ACTIVE,NULL,2.22e-17, 1503.3f); 
    175         sp = newspecies("NO    ",MOLECULE,MOLE_ACTIVE,NULL,5.99e-12, 89.8f); 
    176         sp = newspecies("NO+   ",MOLECULE,MOLE_ACTIVE,NULL,1.31e-11, 984.0f); 
    177         sp = newspecies("S2    ",MOLECULE,MOLE_ACTIVE,NULL,1.21e-11, 128.3f); 
    178         sp = newspecies("S2+   ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-13, 1031.0f); 
    179         sp = newspecies("OCN   ",MOLECULE,MOLE_ACTIVE,NULL,3.86e-11, 556.0f); 
    180         sp = newspecies("OCN+  ",MOLECULE,MOLE_ACTIVE,NULL,1.65e-22, 1715.0f); 
    181         sp = newspecies("NH    ",MOLECULE,MOLE_ACTIVE,NULL,1.30e-09, 376.5f); 
    182         sp = newspecies("NH+   ",MOLECULE,MOLE_ACTIVE,NULL,2.20e-10, 1678.1f); 
    183         sp = newspecies("NH2   ",MOLECULE,MOLE_ACTIVE,NULL,6.78e-20, 191.6f); 
    184         sp = newspecies("NH2+  ",MOLECULE,MOLE_ACTIVE,NULL,1.71e-16, 1266.4f); 
    185         sp = newspecies("NH3   ",MOLECULE,MOLE_ACTIVE,NULL,1.25e-29, -38.9f); 
    186         sp = newspecies("NH3+  ",MOLECULE,MOLE_ACTIVE,NULL,3.03e-23, 941.0f); 
    187         sp = newspecies("NH4+  ",MOLECULE,MOLE_ACTIVE,NULL,1.15e-33, 630.0f); 
    188         sp = newspecies("CN    ",MOLECULE,MOLE_ACTIVE,NULL,3.38e-11, 436.8f); 
    189         sp = newspecies("CN+   ",MOLECULE,MOLE_ACTIVE,NULL,5.07e-11, 1796.3f); 
    190         sp = newspecies("HCN   ",MOLECULE,MOLE_ACTIVE,NULL,1.07e-17, 135.5f); 
    191         sp = newspecies("HCN+  ",MOLECULE,MOLE_ACTIVE,NULL,9.89e-17, 1448.0f); 
    192         sp = newspecies("HNO   ",MOLECULE,MOLE_ACTIVE,NULL,9.09e-21, 100.0f); 
    193         sp = newspecies("HNO+  ",MOLECULE,MOLE_ACTIVE,NULL,1.91e-18, 1074.4f); 
    194         sp = newspecies("HS    ",MOLECULE,MOLE_ACTIVE,NULL,1.71e-14, 136.5f); 
    195         sp = newspecies("HS+   ",MOLECULE,MOLE_ACTIVE,NULL,4.83e-13, 1137.0f); 
    196         sp = newspecies("CS    ",MOLECULE,MOLE_ACTIVE,NULL,6.69e-18, 277.1f); 
    197         sp = newspecies("CS+   ",MOLECULE,MOLE_ACTIVE,NULL,4.12e-11, 1356.0f); 
    198         sp = newspecies("NO2   ",MOLECULE,MOLE_ACTIVE,NULL,2.67e-26, 36.0f); 
    199         sp = newspecies("NO2+  ",MOLECULE,MOLE_ACTIVE,NULL,2.41e-23, 977.0f); 
    200         sp = newspecies("NS    ",MOLECULE,MOLE_ACTIVE,NULL,3.12e-11, 263.0f); 
    201         sp = newspecies("NS+   ",MOLECULE,MOLE_ACTIVE,NULL,6.81e-13, 1119.0f); 
    202         sp = newspecies("SO    ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 5.0f); 
    203         sp = newspecies("SO+   ",MOLECULE,MOLE_ACTIVE,NULL,1.20e-07, 1000.7f); 
    204         sp = newspecies("SiN   ",MOLECULE,MOLE_ACTIVE,NULL,7.03e-12, 371.2f); 
    205         sp = newspecies("SiN+  ",MOLECULE,MOLE_ACTIVE,NULL,7.60e-14, 0.0f); 
    206         sp = newspecies("N2O   ",MOLECULE,MOLE_ACTIVE,NULL,1.05e-11, 85.5f); 
    207         sp = newspecies("HCS+  ",MOLECULE,MOLE_ACTIVE,NULL,8.91e-17, 1018.0f); 
    208         sp = newspecies("OCS   ",MOLECULE,MOLE_ACTIVE,NULL,8.83e-24, -142.0f); 
    209         sp = newspecies("OCS+  ",MOLECULE,MOLE_ACTIVE,NULL,1.72e-21, 936.0f); 
    210         sp = newspecies("HNC   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 201.0f); 
    211         sp = newspecies("HCNH+ ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 947.0f); 
    212         sp = newspecies("C2    ",MOLECULE,MOLE_ACTIVE,NULL,3.71e-09, 817.0f); 
    213         sp = newspecies("C2+   ",MOLECULE,MOLE_ACTIVE,NULL,8.59e-13, 1992.0f); 
    214         sp = newspecies("CCl   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 384.0f); 
    215         sp = newspecies("ClO   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 101.8f); 
    216         sp = newspecies("HCl+  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1137.7f); 
    217         sp = newspecies("HCl   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, -92.1f); 
    218         sp = newspecies("H2Cl+ ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 867.0f); 
    219         sp = newspecies("CCl+  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1243.0f); 
    220         sp = newspecies("H2CCl+",MOLECULE,MOLE_ACTIVE,NULL,0.00e+00, 962.1f); 
    221         sp = newspecies("ClO+  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1158.0f); 
     170        sp = newspecies("SiOH+ ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     171        sp = newspecies("SiO   ",MOLECULE,MOLE_ACTIVE,NULL, -101.6f); 
     172        sp = newspecies("SiO+  ",MOLECULE,MOLE_ACTIVE,NULL, 1001.2f); 
     173        sp = newspecies("N2    ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     174        sp = newspecies("N2+   ",MOLECULE,MOLE_ACTIVE,NULL, 1503.3f); 
     175        sp = newspecies("NO    ",MOLECULE,MOLE_ACTIVE,NULL, 89.8f); 
     176        sp = newspecies("NO+   ",MOLECULE,MOLE_ACTIVE,NULL, 984.0f); 
     177        sp = newspecies("S2    ",MOLECULE,MOLE_ACTIVE,NULL, 128.3f); 
     178        sp = newspecies("S2+   ",MOLECULE,MOLE_ACTIVE,NULL, 1031.0f); 
     179        sp = newspecies("OCN   ",MOLECULE,MOLE_ACTIVE,NULL, 556.0f); 
     180        sp = newspecies("OCN+  ",MOLECULE,MOLE_ACTIVE,NULL, 1715.0f); 
     181        sp = newspecies("NH    ",MOLECULE,MOLE_ACTIVE,NULL, 376.5f); 
     182        sp = newspecies("NH+   ",MOLECULE,MOLE_ACTIVE,NULL, 1678.1f); 
     183        sp = newspecies("NH2   ",MOLECULE,MOLE_ACTIVE,NULL, 191.6f); 
     184        sp = newspecies("NH2+  ",MOLECULE,MOLE_ACTIVE,NULL, 1266.4f); 
     185        sp = newspecies("NH3   ",MOLECULE,MOLE_ACTIVE,NULL, -38.9f); 
     186        sp = newspecies("NH3+  ",MOLECULE,MOLE_ACTIVE,NULL, 941.0f); 
     187        sp = newspecies("NH4+  ",MOLECULE,MOLE_ACTIVE,NULL, 630.0f); 
     188        sp = newspecies("CN    ",MOLECULE,MOLE_ACTIVE,NULL, 436.8f); 
     189        sp = newspecies("CN+   ",MOLECULE,MOLE_ACTIVE,NULL, 1796.3f); 
     190        sp = newspecies("HCN   ",MOLECULE,MOLE_ACTIVE,NULL, 135.5f); 
     191        sp = newspecies("HCN+  ",MOLECULE,MOLE_ACTIVE,NULL, 1448.0f); 
     192        sp = newspecies("HNO   ",MOLECULE,MOLE_ACTIVE,NULL, 100.0f); 
     193        sp = newspecies("HNO+  ",MOLECULE,MOLE_ACTIVE,NULL, 1074.4f); 
     194        sp = newspecies("HS    ",MOLECULE,MOLE_ACTIVE,NULL, 136.5f); 
     195        sp = newspecies("HS+   ",MOLECULE,MOLE_ACTIVE,NULL, 1137.0f); 
     196        sp = newspecies("CS    ",MOLECULE,MOLE_ACTIVE,NULL, 277.1f); 
     197        sp = newspecies("CS+   ",MOLECULE,MOLE_ACTIVE,NULL, 1356.0f); 
     198        sp = newspecies("NO2   ",MOLECULE,MOLE_ACTIVE,NULL, 36.0f); 
     199        sp = newspecies("NO2+  ",MOLECULE,MOLE_ACTIVE,NULL, 977.0f); 
     200        sp = newspecies("NS    ",MOLECULE,MOLE_ACTIVE,NULL, 263.0f); 
     201        sp = newspecies("NS+   ",MOLECULE,MOLE_ACTIVE,NULL, 1119.0f); 
     202        sp = newspecies("SO    ",MOLECULE,MOLE_ACTIVE,NULL, 5.0f); 
     203        sp = newspecies("SO+   ",MOLECULE,MOLE_ACTIVE,NULL, 1000.7f); 
     204        sp = newspecies("SiN   ",MOLECULE,MOLE_ACTIVE,NULL, 371.2f); 
     205        sp = newspecies("SiN+  ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     206        sp = newspecies("N2O   ",MOLECULE,MOLE_ACTIVE,NULL, 85.5f); 
     207        sp = newspecies("HCS+  ",MOLECULE,MOLE_ACTIVE,NULL, 1018.0f); 
     208        sp = newspecies("OCS   ",MOLECULE,MOLE_ACTIVE,NULL, -142.0f); 
     209        sp = newspecies("OCS+  ",MOLECULE,MOLE_ACTIVE,NULL, 936.0f); 
     210        sp = newspecies("HNC   ",MOLECULE,MOLE_ACTIVE,NULL, 201.0f); 
     211        sp = newspecies("HCNH+ ",MOLECULE,MOLE_ACTIVE,NULL, 947.0f); 
     212        sp = newspecies("C2    ",MOLECULE,MOLE_ACTIVE,NULL, 817.0f); 
     213        sp = newspecies("C2+   ",MOLECULE,MOLE_ACTIVE,NULL, 1992.0f); 
     214        sp = newspecies("CCl   ",MOLECULE,MOLE_ACTIVE,NULL, 384.0f); 
     215        sp = newspecies("ClO   ",MOLECULE,MOLE_ACTIVE,NULL, 101.8f); 
     216        sp = newspecies("HCl+  ",MOLECULE,MOLE_ACTIVE,NULL, 1137.7f); 
     217        sp = newspecies("HCl   ",MOLECULE,MOLE_ACTIVE,NULL, -92.1f); 
     218        sp = newspecies("H2Cl+ ",MOLECULE,MOLE_ACTIVE,NULL, 867.0f); 
     219        sp = newspecies("CCl+  ",MOLECULE,MOLE_ACTIVE,NULL, 1243.0f); 
     220        sp = newspecies("H2CCl+",MOLECULE,MOLE_ACTIVE,NULL, 962.1f); 
     221        sp = newspecies("ClO+  ",MOLECULE,MOLE_ACTIVE,NULL, 1158.0f); 
    222222        if(gv.lgDustOn && mole.lgGrain_mole_deplete ) 
    223223        {                
    … …  
    227227                         -- check e.g. http://www.arxiv.org/abs/astro-ph/0702322 for CO adsorption energy. 
    228228                */ 
    229                 sp = newspecies("COgrn ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, -113.8f); 
    230                 sp = newspecies("H2Ogrn",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, -238.9f); 
    231                 sp = newspecies("OHgrn ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 38.4f); 
     229                sp = newspecies("COgrn ",MOLECULE,MOLE_ACTIVE,NULL, -113.8f); 
     230                sp = newspecies("H2Ogrn",MOLECULE,MOLE_ACTIVE,NULL, -238.9f); 
     231                sp = newspecies("OHgrn ",MOLECULE,MOLE_ACTIVE,NULL, 38.4f); 
    232232                if (0) 
    233233                { 
    234                         sp = newspecies("Cgrn  ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 711.2f); 
    235                         sp = newspecies("Ogrn  ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 246.8f); 
    236                         sp = newspecies("Ngrn  ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 470.8f); 
    237                         sp = newspecies("Sgrn  ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 274.7f); 
    238                         sp = newspecies("Hgrn  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 216.0f);  
    239                         sp = newspecies("Sigrn ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 446.0f); 
    240                         sp = newspecies("SiHgrn",MOLECULE,MOLE_ACTIVE,NULL,1.80e-14, 374.9f); 
    241                         sp = newspecies("SiOgrn",MOLECULE,MOLE_ACTIVE,NULL,3.89e-14, -101.6f); 
    242                         sp = newspecies("CHgrn ",MOLECULE,MOLE_ACTIVE,NULL,1.10e-06, 592.5f); 
    243                         sp = newspecies("O2grn ",MOLECULE,MOLE_ACTIVE,NULL,1.91e-07, 0.0f); 
    244                         sp = newspecies("CH2grn",MOLECULE,MOLE_ACTIVE,NULL,8.59e-13, 390.0f); 
    245                         sp = newspecies("CH3grn",MOLECULE,MOLE_ACTIVE,NULL,4.59e-19, 149.0f); 
    246                         sp = newspecies("CH4grn",MOLECULE,MOLE_ACTIVE,NULL,9.12e-28, -66.8f); 
    247                         sp = newspecies("N2grn ",MOLECULE,MOLE_ACTIVE,NULL,2.46e-17, 0.0f); 
    248                         sp = newspecies("NOgrn ",MOLECULE,MOLE_ACTIVE,NULL,5.99e-12, 89.8f); 
    249                         sp = newspecies("S2grn ",MOLECULE,MOLE_ACTIVE,NULL,1.21e-11, 128.3f); 
    250                         sp = newspecies("OCNgrn",MOLECULE,MOLE_ACTIVE,NULL,3.86e-11, 556.0f); 
    251                         sp = newspecies("NHgrn ",MOLECULE,MOLE_ACTIVE,NULL,1.30e-09, 376.5f); 
    252                         sp = newspecies("NH2grn",MOLECULE,MOLE_ACTIVE,NULL,6.78e-20, 191.6f); 
    253                         sp = newspecies("NH3grn",MOLECULE,MOLE_ACTIVE,NULL,1.25e-29, -38.9f); 
    254                         sp = newspecies("CNgrn ",MOLECULE,MOLE_ACTIVE,NULL,3.38e-11, 436.8f); 
    255                         sp = newspecies("HCNgrn",MOLECULE,MOLE_ACTIVE,NULL,1.07e-17, 135.5f); 
    256                         sp = newspecies("HNOgrn",MOLECULE,MOLE_ACTIVE,NULL,9.09e-21, 100.0f); 
    257                         sp = newspecies("HSgrn ",MOLECULE,MOLE_ACTIVE,NULL,1.71e-14, 136.5f); 
    258                         sp = newspecies("CSgrn ",MOLECULE,MOLE_ACTIVE,NULL,6.69e-18, 277.1f); 
    259                         sp = newspecies("NSgrn ",MOLECULE,MOLE_ACTIVE,NULL,3.12e-11, 263.0f); 
    260                         sp = newspecies("SOgrn ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 5.0f); 
    261                         sp = newspecies("OCSgrn",MOLECULE,MOLE_ACTIVE,NULL,8.83e-24, -142.0f); 
    262                         sp = newspecies("HNCgrn",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 201.0f); 
    263                         sp = newspecies("C2grn ",MOLECULE,MOLE_ACTIVE,NULL,3.71e-09, 817.0f); 
    264                         sp = newspecies("C2Hgrn",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 560.0f); 
    265                         sp = newspecies("C3grn ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 831.0f); 
    266                         sp = newspecies("C3Hgrn",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 602.5f); 
    267                         sp = newspecies("H2grn ",MOLECULE,MOLE_ACTIVE,NULL,4.00E-08, 0.0f); 
    268                 } 
    269         } 
    270         sp = newspecies("C2H   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 560.0f); 
    271         sp = newspecies("C2H+  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1689.0f); 
    272         sp = newspecies("C3    ",MOLECULE,MOLE_ACTIVE,NULL,1.00e-15, 831.0f); 
    273         sp = newspecies("C3+   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 2004.0f); 
    274         sp = newspecies("C3H+  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1593.0f); 
    275         sp = newspecies("C3H   ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 602.5f); 
    276         sp = newspecies("C2H2  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 228.6f); 
    277         sp = newspecies("C2H2+ ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1328.5f); 
    278         sp = newspecies("C2H3+ ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1120.9f); 
    279         sp = newspecies("N2H+  ",MOLECULE,MOLE_ACTIVE,NULL,4.00e-15, 1035.5f); 
     234                        sp = newspecies("Cgrn  ",MOLECULE,MOLE_ACTIVE,NULL, 711.2f); 
     235                        sp = newspecies("Ogrn  ",MOLECULE,MOLE_ACTIVE,NULL, 246.8f); 
     236                        sp = newspecies("Ngrn  ",MOLECULE,MOLE_ACTIVE,NULL, 470.8f); 
     237                        sp = newspecies("Sgrn  ",MOLECULE,MOLE_ACTIVE,NULL, 274.7f); 
     238                        sp = newspecies("Hgrn  ",MOLECULE,MOLE_ACTIVE,NULL, 216.0f);  
     239                        sp = newspecies("Sigrn ",MOLECULE,MOLE_ACTIVE,NULL, 446.0f); 
     240                        sp = newspecies("SiHgrn",MOLECULE,MOLE_ACTIVE,NULL, 374.9f); 
     241                        sp = newspecies("SiOgrn",MOLECULE,MOLE_ACTIVE,NULL, -101.6f); 
     242                        sp = newspecies("CHgrn ",MOLECULE,MOLE_ACTIVE,NULL, 592.5f); 
     243                        sp = newspecies("O2grn ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     244                        sp = newspecies("CH2grn",MOLECULE,MOLE_ACTIVE,NULL, 390.0f); 
     245                        sp = newspecies("CH3grn",MOLECULE,MOLE_ACTIVE,NULL, 149.0f); 
     246                        sp = newspecies("CH4grn",MOLECULE,MOLE_ACTIVE,NULL, -66.8f); 
     247                        sp = newspecies("N2grn ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     248                        sp = newspecies("NOgrn ",MOLECULE,MOLE_ACTIVE,NULL, 89.8f); 
     249                        sp = newspecies("S2grn ",MOLECULE,MOLE_ACTIVE,NULL, 128.3f); 
     250                        sp = newspecies("OCNgrn",MOLECULE,MOLE_ACTIVE,NULL, 556.0f); 
     251                        sp = newspecies("NHgrn ",MOLECULE,MOLE_ACTIVE,NULL, 376.5f); 
     252                        sp = newspecies("NH2grn",MOLECULE,MOLE_ACTIVE,NULL, 191.6f); 
     253                        sp = newspecies("NH3grn",MOLECULE,MOLE_ACTIVE,NULL, -38.9f); 
     254                        sp = newspecies("CNgrn ",MOLECULE,MOLE_ACTIVE,NULL, 436.8f); 
     255                        sp = newspecies("HCNgrn",MOLECULE,MOLE_ACTIVE,NULL, 135.5f); 
     256                        sp = newspecies("HNOgrn",MOLECULE,MOLE_ACTIVE,NULL, 100.0f); 
     257                        sp = newspecies("HSgrn ",MOLECULE,MOLE_ACTIVE,NULL, 136.5f); 
     258                        sp = newspecies("CSgrn ",MOLECULE,MOLE_ACTIVE,NULL, 277.1f); 
     259                        sp = newspecies("NSgrn ",MOLECULE,MOLE_ACTIVE,NULL, 263.0f); 
     260                        sp = newspecies("SOgrn ",MOLECULE,MOLE_ACTIVE,NULL, 5.0f); 
     261                        sp = newspecies("OCSgrn",MOLECULE,MOLE_ACTIVE,NULL, -142.0f); 
     262                        sp = newspecies("HNCgrn",MOLECULE,MOLE_ACTIVE,NULL, 201.0f); 
     263                        sp = newspecies("C2grn ",MOLECULE,MOLE_ACTIVE,NULL, 817.0f); 
     264                        sp = newspecies("C2Hgrn",MOLECULE,MOLE_ACTIVE,NULL, 560.0f); 
     265                        sp = newspecies("C3grn ",MOLECULE,MOLE_ACTIVE,NULL, 831.0f); 
     266                        sp = newspecies("C3Hgrn",MOLECULE,MOLE_ACTIVE,NULL, 602.5f); 
     267                        sp = newspecies("H2grn ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
     268                } 
     269        } 
     270        sp = newspecies("C2H   ",MOLECULE,MOLE_ACTIVE,NULL, 560.0f); 
     271        sp = newspecies("C2H+  ",MOLECULE,MOLE_ACTIVE,NULL, 1689.0f); 
     272        sp = newspecies("C3    ",MOLECULE,MOLE_ACTIVE,NULL, 831.0f); 
     273        sp = newspecies("C3+   ",MOLECULE,MOLE_ACTIVE,NULL, 2004.0f); 
     274        sp = newspecies("C3H+  ",MOLECULE,MOLE_ACTIVE,NULL, 1593.0f); 
     275        sp = newspecies("C3H   ",MOLECULE,MOLE_ACTIVE,NULL, 602.5f); 
     276        sp = newspecies("C2H2  ",MOLECULE,MOLE_ACTIVE,NULL, 228.6f); 
     277        sp = newspecies("C2H2+ ",MOLECULE,MOLE_ACTIVE,NULL, 1328.5f); 
     278        sp = newspecies("C2H3+ ",MOLECULE,MOLE_ACTIVE,NULL, 1120.9f); 
     279        sp = newspecies("N2H+  ",MOLECULE,MOLE_ACTIVE,NULL, 1035.5f); 
    280280        /* Add passive species to complete network */ 
    281         sp = newspecies("e-    ",OTHER,MOLE_PASSIVE,&(mole.eden_f),0.00e+00, 0.0f); 
     281        sp = newspecies("e-    ",OTHER,MOLE_PASSIVE,&(mole.eden_f), 0.0f); 
    282282        sp->charge = -1;        sp->mole_mass = (realnum)ELECTRON_MASS; /* Augment properties for this non-molecular species */ 
    283         sp = newspecies("grn   ",OTHER,MOLE_PASSIVE,&(mole.grain_area),0.00e+00, 0.0f); 
    284         sp = newspecies("PHOTON",OTHER,MOLE_PASSIVE,&one,0.00e+00, 0.0f); 
    285         sp = newspecies("CRPHOT",OTHER,MOLE_PASSIVE,&one,0.00e+00, 0.0f); 
    286         sp = newspecies("CRP   ",OTHER,MOLE_PASSIVE,&one,0.00e+00, 0.0f); 
    287  
    288         sp = newspecies("Fe    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipIRON][0]),0.00e+00, 414.0f); 
    289         sp = newspecies("Fe+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipIRON][1]),0.00e+00, 1173.0f); 
    290         sp = newspecies("H     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHYDROGEN][0]),1.00e+00, 216.0f); /* H network abundances are relative to H0 */ 
     283        sp = newspecies("grn   ",OTHER,MOLE_PASSIVE,&(mole.grain_area), 0.0f); 
     284        sp = newspecies("PHOTON",OTHER,MOLE_PASSIVE,&one, 0.0f); 
     285        sp = newspecies("CRPHOT",OTHER,MOLE_PASSIVE,&one, 0.0f); 
     286        sp = newspecies("CRP   ",OTHER,MOLE_PASSIVE,&one, 0.0f); 
     287 
     288        sp = newspecies("Fe    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipIRON][0]), 414.0f); 
     289        sp = newspecies("Fe+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipIRON][1]), 1173.0f); 
     290        sp = newspecies("H     ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHYDROGEN][0]), 216.0f); /* H network abundances are relative to H0 */ 
    291291        if (mole.lgUMISTrates) 
    292                 sp = newspecies("H-    ",MOLECULE,MOLE_ACTIVE,NULL,1.95E-11, 143.2f); 
    293         sp = newspecies("H+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHYDROGEN][1]),3.18E-05, 1528.0f); 
    294         sp = newspecies("H2    ",MOLECULE,MOLE_ACTIVE,NULL,4.00E-08, 0.0f); 
     292                sp = newspecies("H-    ",MOLECULE,MOLE_ACTIVE,NULL, 143.2f); 
     293        sp = newspecies("H+    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHYDROGEN][1]), 1528.0f); 
     294        sp = newspecies("H2    ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f); 
    295295        if (hmi.lgLeiden_Keep_ipMH2s)  
    296296        { 
    297                 sp = newspecies("H2*   ",MOLECULE,MOLE_ACTIVE,NULL,3.85E-07, 0.0f);             fixit(); /* Formation enthalpy of H2* ?? */ 
    298         } 
    299         sp = newspecies("H2+   ",MOLECULE,MOLE_ACTIVE,NULL,1.08E-14, 1488.3f); 
    300         sp = newspecies("H3+   ",MOLECULE,MOLE_ACTIVE,NULL,1.08E-20, 1107.0f); 
    301         sp = newspecies("HeH+  ",MOLECULE,MOLE_ACTIVE,NULL,8.04E-14, 0.0f);     fixit(); /* Formation enthalpy of HeH+ ?? */ 
    302         sp = newspecies("He    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHELIUM][0]),0.00e+00, 0.0f); 
    303         sp = newspecies("He+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHELIUM][1]),0.00e+00, 2372.0f); 
    304         sp = newspecies("Mg    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipMAGNESIUM][0]),0.00e+00, 146.5f); 
    305         sp = newspecies("Mg+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipMAGNESIUM][1]),0.00e+00, 884.2f); 
     297                sp = newspecies("H2*   ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f);              fixit(); /* Formation enthalpy of H2* ?? */ 
     298        } 
     299        sp = newspecies("H2+   ",MOLECULE,MOLE_ACTIVE,NULL, 1488.3f); 
     300        sp = newspecies("H3+   ",MOLECULE,MOLE_ACTIVE,NULL, 1107.0f); 
     301        sp = newspecies("HeH+  ",MOLECULE,MOLE_ACTIVE,NULL, 0.0f);      fixit(); /* Formation enthalpy of HeH+ ?? */ 
     302        sp = newspecies("He    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHELIUM][0]), 0.0f); 
     303        sp = newspecies("He+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipHELIUM][1]), 2372.0f); 
     304        sp = newspecies("Mg    ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipMAGNESIUM][0]), 146.5f); 
     305        sp = newspecies("Mg+   ",MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[ipMAGNESIUM][1]), 884.2f); 
    306306 
    307307        /* Add species for all other elements and their first ions -- couple to network at least via H- */ 
    … …  
    318318                if (findspecies(str) == null_mole) 
    319319                { 
    320                         sp = newspecies(str,MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[i][0]),0.00e+00, 0.f); fixit(); /* Formation enthalpy of elements and ions ?? */ 
     320                        sp = newspecies(str,MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[i][0]), 0.f); fixit(); /* Formation enthalpy of elements and ions ?? */ 
    321321                        *s++ = '+'; 
    322322                        *s = '\0'; 
    323                         sp = newspecies(str,MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[i][1]),0.00e+00, 0.f); 
     323                        sp = newspecies(str,MOLECULE,MOLE_ACTIVE,&(dense.xIonDense[i][1]), 0.f); 
    324324                } 
    325325        } 
    … …  
    415415        enum mole_state state,  
    416416        realnum *location,  
    417         double frac0, 
    418417        realnum form_enthalpy)/* formation enthalpy at 0K */ 
    419418{