Remove HMWSoln 'testProb' constructor
This constructor was used only in HMW_test_1, and it just set the same parameters that were already read from the XML input file.
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Ray Speth
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eb71d8cdd0
commit
363d3ec3f0
3 changed files with 2 additions and 173 deletions
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@ -1273,37 +1273,6 @@ public:
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*/
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HMWSoln& operator=(const HMWSoln& right);
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//! This is a special constructor, used to replicate test problems
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//! during the initial verification of the object
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/*!
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* test problems:
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* 1 = NaCl problem - 5 species - the thermo is read in from an XML file
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*
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* speci molality charge
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* Cl- 6.0954 6.0997E+00 -1
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* H+ 1.0000E-08 2.1628E-09 1
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* Na+ 6.0954E+00 6.0997E+00 1
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* OH- 7.5982E-07 1.3977E-06 -1
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*
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* HMW_params____beta0MX__beta1MX__beta2MX__CphiMX_____alphaMX__thetaij
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* 10
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* 1 2 0.1775 0.2945 0.0 0.00080 2.0 0.0
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* 1 3 0.0765 0.2664 0.0 0.00127 2.0 0.0
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* 1 4 0.0 0.0 0.0 0.0 0.0 -0.050
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* 2 3 0.0 0.0 0.0 0.0 0.0 0.036
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* 2 4 0.0 0.0 0.0 0.0 0.0 0.0
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* 3 4 0.0864 0.253 0.0 0.0044 2.0 0.0
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*
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* Triplet_interaction_parameters_psiaa'_or_psicc'
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* 2
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* 1 2 3 -0.004
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* 1 3 4 -0.006
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*
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* @param testProb Hard -coded test problem to instantiate.
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* Current valid values are 1.
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*/
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HMWSoln(int testProb);
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//! Destructor.
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virtual ~HMWSoln();
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@ -393,147 +393,6 @@ HMWSoln& HMWSoln::operator=(const HMWSoln& b)
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return *this;
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}
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HMWSoln::HMWSoln(int testProb) :
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MolalityVPSSTP(),
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m_formPitzer(PITZERFORM_BASE),
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m_formPitzerTemp(PITZER_TEMP_CONSTANT),
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m_formGC(2),
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m_IionicMolality(0.0),
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m_maxIionicStrength(100.0),
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m_TempPitzerRef(298.15),
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m_IionicMolalityStoich(0.0),
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m_form_A_Debye(A_DEBYE_WATER),
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m_A_Debye(1.172576), // units = sqrt(kg/gmol)
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m_waterSS(0),
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m_densWaterSS(1000.),
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m_waterProps(0),
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m_molalitiesAreCropped(false),
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IMS_typeCutoff_(0),
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IMS_X_o_cutoff_(0.2),
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IMS_gamma_o_min_(1.0E-5),
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IMS_gamma_k_min_(10.0),
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IMS_cCut_(0.05),
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IMS_slopefCut_(0.6),
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IMS_slopegCut_(0.0),
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IMS_dfCut_(0.0),
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IMS_efCut_(0.0),
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IMS_afCut_(0.0),
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IMS_bfCut_(0.0),
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IMS_dgCut_(0.0),
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IMS_egCut_(0.0),
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IMS_agCut_(0.0),
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IMS_bgCut_(0.0),
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MC_X_o_cutoff_(0.0),
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MC_X_o_min_(0.0),
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MC_slopepCut_(0.0),
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MC_dpCut_(0.0),
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MC_epCut_(0.0),
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MC_apCut_(0.0),
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MC_bpCut_(0.0),
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MC_cpCut_(0.0),
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CROP_ln_gamma_o_min(-6.0),
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CROP_ln_gamma_o_max(3.0),
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CROP_ln_gamma_k_min(-5.0),
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CROP_ln_gamma_k_max(15.0),
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m_last_is(-1.0),
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m_debugCalc(0)
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{
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if (testProb != 1) {
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throw CanteraError("HMWSoln::HMWSoln", "unknown test problem");
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}
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initThermoFile("HMW_NaCl.xml", "");
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size_t i = speciesIndex("Cl-");
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size_t j = speciesIndex("H+");
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size_t n = i * m_kk + j;
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size_t ct = m_CounterIJ[n];
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m_Beta0MX_ij[ct] = 0.1775;
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m_Beta1MX_ij[ct] = 0.2945;
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m_CphiMX_ij[ct] = 0.0008;
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m_Alpha1MX_ij[ct]= 2.000;
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i = speciesIndex("Cl-");
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j = speciesIndex("Na+");
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n = i * m_kk + j;
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ct = m_CounterIJ[n];
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m_Beta0MX_ij[ct] = 0.0765;
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m_Beta1MX_ij[ct] = 0.2664;
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m_CphiMX_ij[ct] = 0.00127;
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m_Alpha1MX_ij[ct]= 2.000;
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i = speciesIndex("Cl-");
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j = speciesIndex("OH-");
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n = i * m_kk + j;
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ct = m_CounterIJ[n];
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m_Theta_ij[ct] = -0.05;
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i = speciesIndex("H+");
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j = speciesIndex("Na+");
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n = i * m_kk + j;
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ct = m_CounterIJ[n];
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m_Theta_ij[ct] = 0.036;
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i = speciesIndex("Na+");
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j = speciesIndex("OH-");
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n = i * m_kk + j;
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ct = m_CounterIJ[n];
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m_Beta0MX_ij[ct] = 0.0864;
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m_Beta1MX_ij[ct] = 0.253;
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m_CphiMX_ij[ct] = 0.0044;
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m_Alpha1MX_ij[ct]= 2.000;
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i = speciesIndex("Cl-");
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j = speciesIndex("H+");
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size_t k = speciesIndex("Na+");
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double param = -0.004;
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n = i * m_kk *m_kk + j * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = i * m_kk *m_kk + k * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + i * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + k * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + j * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + i * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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i = speciesIndex("Cl-");
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j = speciesIndex("Na+");
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k = speciesIndex("OH-");
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param = -0.006;
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n = i * m_kk *m_kk + j * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = i * m_kk *m_kk + k * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + i * m_kk + k ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = j * m_kk *m_kk + k * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + j * m_kk + i ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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n = k * m_kk *m_kk + i * m_kk + j ;
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m_Psi_ijk[n] = param;
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m_Psi_ijk_coeff(0,n) = param;
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printCoeffs();
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}
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HMWSoln::~HMWSoln()
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{
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delete m_waterProps;
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@ -37,7 +37,8 @@ int main(int argc, char** argv)
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try {
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HMWSoln* HMW = new HMWSoln(1);
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HMWSoln* HMW = new HMWSoln("HMW_NaCl.xml");
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HMW->printCoeffs();
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size_t nsp = HMW->nSpecies();
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