quantumstate.h

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/* This file is part of Cloudy and is copyright (C)1978-2023 by Gary J. Ferland and
 * others.  For conditions of distribution and use see copyright notice in license.txt */

#ifndef QUANTUMSTATE_H_
#define QUANTUMSTATE_H_

#include "energy.h"
#include "vectorize.h"
#include "proxy_iterator.h"

enum level_status {LEVEL_INACTIVE, LEVEL_ACTIVE};

class quantumStateLabels
{
        string m_chConfig;
public:
        string& chConfig()
        {
                return m_chConfig;
        }
        const string& chConfig() const
        {
                return m_chConfig;
        }
};

// Quantum state properties as structure of lists -- packing
// like physical properties in vector storage is more cache efficient
// than a list-of-structures layout.
class qStateProxy;
class qStateConstProxy;
void Junk(qStateProxy);
void Zero(qStateProxy);

class qList
{
        string m_chLabel;
        vector<quantumStateLabels> m_labels;
        vector_avx<double> m_ConBoltz;
        vector_avx<double> m_Boltzmann;
        vector<Energy> m_energy;
        vector<realnum> m_g;
        vector<long> m_j;
        vector<long> m_J;
        vector<int> m_IonStg;
        vector<int> m_nelem;
        vector<long> m_l;
        vector<double> m_lifetime;
        vector<long> m_n;
        vector<double> m_ColDen;
        vector<double> m_Pop;
        vector<double> m_DepartCoef;
        vector<double> m_NCrit;
        vector<long> m_S;
        vector<long> m_v;
        vector<enum level_status> m_status;
        realnum m_width;
        friend class qStateProxy;
        friend class qStateConstProxy;
public:
        typedef ProxyIterator<qStateProxy,qStateConstProxy> iterator;
        typedef ProxyIterator<qStateConstProxy,qStateConstProxy> const_iterator;
        typedef qStateProxy reference;
        typedef qStateConstProxy const_reference;
        explicit qList()
        {
                init("",0);
                m_width = 0.f;
        }
        explicit qList(const char *chLabel, size_t i)
        {
                init(chLabel,i);
                m_width = 0.f;
        }
        iterator begin();
        const_iterator begin() const;
        iterator end();
        const_iterator end() const;
        reference operator[](int i);
        const_reference operator[](int i) const;
        // Must resize *all* the list members
private:
        void resize(size_t i)
        {
                size_t old_size = size();
                m_labels.resize(i);
                m_ConBoltz.resize(i);
                m_Boltzmann.resize(i);
                m_energy.resize(i);
                m_g.resize(i);
                m_IonStg.resize(i);
                m_j.resize(i);
                m_J.resize(i);
                m_lifetime.resize(i);
                m_l.resize(i);
                m_n.resize(i);
                m_nelem.resize(i);
                m_ColDen.resize(i);
                m_Pop.resize(i);
                m_DepartCoef.resize(i);
                m_NCrit.resize(i);
                m_S.resize(i);
                m_v.resize(i);
                m_status.resize(i);
                for (size_t n=old_size; n<i; ++n)
                {
                        reset(n);
                }
        }
public:
        void init(const char* label, size_t i)
        {
                m_chLabel = label;
                resize(i);
        }
        void addone()
        {
                resize(size()+1);
        }
        void reset(int n);
        // The size of any of the lists will do, as they should all be
        // the same.  No point really in asserting this, as the assert
        // will be at least as fragile as the original resize.
        size_t size() const
        {
                return m_labels.size();
        }
        realnum width() const
        {
                return m_width;
        }
        void set_width(realnum width)
        {
                m_width = width;
        }
        string chLabel() const
        {
                return m_chLabel;
        }
        void chLabel_set(const char *s)
        {
                m_chLabel = s;
        }
        double* ConBoltz()
        {
                return get_ptr(m_ConBoltz);
        }
        const double* ConBoltz() const
        {
                return get_ptr(m_ConBoltz);
        }
        double* Boltzmann()
        {
                return get_ptr(m_Boltzmann);
        }
        const double* Boltzmann() const
        {
                return get_ptr(m_Boltzmann);
        }
};

// Quantum state proxy object.  This is used to give access to
// structure-of-lists class qList in an 'object-like' manner, e.g.
//
// qs = List[element]; qs.IonStg() = ???; qs.S() = ???; update(qs);
//
// The member functions of the proxy class must be the same as the 
// lists which are included in the qList class.
class qStateConstProxy;
class qStateProxy
{
public:
        typedef qList list_type;
        typedef ProxyIterator<qStateProxy,qStateConstProxy> iterator;
private:
        friend class  ProxyIterator<qStateProxy,qStateConstProxy>;
        friend class qStateConstProxy;
        list_type *m_list;
        int m_index;
public:
        explicit qStateProxy(list_type* list, int index) : 
        m_list(list), m_index(index) {}
        explicit qStateProxy(void) : m_list(NULL), m_index(0) {}
        // Proxy functions for members of qList below
        bool associated() const
        {
                return m_list != NULL;
        }
        string chLabel() const;
        string& chConfig() const
        {
                return m_list->m_labels[m_index].chConfig();
        }
        Energy &energy() const
        {
                return m_list->m_energy[m_index];
        }
        realnum  &g() const
        {
                return m_list->m_g[m_index];
        }
        double  &Pop() const
        {
                return m_list->m_Pop[m_index];
        }
        double  &DepartCoef() const
        {
                return m_list->m_DepartCoef[m_index];
        }
        double  &NCrit() const
        {
                return m_list->m_NCrit[m_index];
        }

        double  &ColDen() const
        {
                return m_list->m_ColDen[m_index];
        }
        int &IonStg() const
        {
                return m_list->m_IonStg[m_index];
        }
        int &nelem() const
        {
                return m_list->m_nelem[m_index];
        }
        double &ConBoltz() const
        {
                return m_list->m_ConBoltz[m_index];
        }
        double &Boltzmann() const
        {
                return m_list->m_Boltzmann[m_index];
        }
        double &lifetime() const
        {
                return m_list->m_lifetime[m_index];
        }
        long &n() const
        {
                return m_list->m_n[m_index];
        }
        long &l() const
        {
                return m_list->m_l[m_index];
        }
        long &S() const
        {
                return m_list->m_S[m_index];
        }
        long &v() const
        {
                return m_list->m_v[m_index];
        }
        long &j() const
        {
                return m_list->m_j[m_index];
        }
        long &J() const
        {
                return m_list->m_J[m_index];
        }
        enum level_status &status() const
        {
                return m_list->m_status[m_index];
        }
};
class qStateConstProxy
{
public:
        typedef const qList list_type;
        typedef ProxyIterator<qStateConstProxy,qStateConstProxy> iterator;
private:
        friend class ProxyIterator<qStateConstProxy,qStateConstProxy>;
        const list_type *m_list;
        int m_index;
public:
        explicit qStateConstProxy(const list_type* list, int index) : 
        m_list(list), m_index(index) {}
        explicit qStateConstProxy(void) : m_list(NULL), m_index(0) {}
        qStateConstProxy(const qStateProxy& q) : 
        m_list(q.m_list), m_index(q.m_index) {}
        // Proxy functions for members of qList below
        bool associated() const
        {
                return m_list != NULL;
        }
        string chLabel() const;
        const string& chConfig() const
        {
                return m_list->m_labels[m_index].chConfig();
        }
        Energy energy() const
        {
                return m_list->m_energy[m_index];
        }
        realnum g() const
        {
                return m_list->m_g[m_index];
        }
        double ColDen() const
        {
                return m_list->m_ColDen[m_index];
        }
        double Pop() const
        {
                return m_list->m_Pop[m_index];
        }
        double DepartCoef() const
        {
                return m_list->m_DepartCoef[m_index];
        }
        double  NCrit() const
        {
                return m_list->m_NCrit[m_index];
        }
        int IonStg() const
        {
                return m_list->m_IonStg[m_index];
        }
        int nelem() const
        {
                return m_list->m_nelem[m_index];
        }
        double ConBoltz() const
        {
                return m_list->m_ConBoltz[m_index];
        }
        double Boltzmann() const
        {
                return m_list->m_Boltzmann[m_index];
        }
        double lifetime() const
        {
                return m_list->m_lifetime[m_index];
        }
        long n() const
        {
                return m_list->m_n[m_index];
        }
        long l() const
        {
                return m_list->m_l[m_index];
        }
        long S() const
        {
                return m_list->m_S[m_index];
        }
        long v() const
        {
                return m_list->m_v[m_index];
        }
        long j() const
        {
                return m_list->m_j[m_index];
        }
        long J() const
        {
                return m_list->m_J[m_index];
        }
        enum level_status status() const
        {
                return m_list->m_status[m_index];
        }
};

inline qList::iterator qList::begin()
{
        return iterator(this,0);
}
inline qList::const_iterator qList::begin() const
{
        return const_iterator(this,0);
}
inline qList::iterator qList::end()
{
        return iterator(this,m_labels.size());
}
inline qList::const_iterator qList::end() const
{
        return const_iterator(this,m_labels.size());
}
inline qList::reference qList::operator[](int i)
{
        return begin()[i];
}
inline qList::const_reference qList::operator[](int i) const
{
        return begin()[i];
}
inline void qList::reset(int n)
{
        Junk((*this)[n]);
        Zero((*this)[n]);
}

#endif