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/*
* Selector data types
*
* (c) 2016 Schrodinger, Inc.
*/
#pragma once
#include "os_std.h"
#include "pymol/memory.h"
#include "AtomIterators.h"
#include <string>
#include <unordered_map>
#include <vector>
#define cNDummyModels 2
#define cNDummyAtoms 2
struct TableRec {
int model;
int atom;
int index;
float f1;
};
struct SelectionInfoRec {
SelectorID_t ID = 0;
std::string name;
ObjectMolecule* theOneObject = nullptr;
int theOneAtom = -1;
bool justOneObject() const { return theOneObject != nullptr; }
bool justOneAtom() const { return justOneObject() && theOneAtom >= 0; }
SelectionInfoRec() = default;
SelectionInfoRec(SelectorID_t id, std::string name_)
: ID(id)
, name(std::move(name_))
{
}
};
struct MemberType {
SelectorID_t selection;
int tag; /* must not be zero since it is also used as a boolean test for membership */
SelectorMemberOffset_t next;
};
struct CSelectorManager
{
std::vector<MemberType> Member;
SelectorMemberOffset_t FreeMember = 0;
std::vector<SelectionInfoRec> Info;
SelectorID_t NSelection = 0;
std::unordered_map<std::string, int> Key;
CSelectorManager();
};
struct CSelector {
PyMOLGlobals* G = nullptr;
CSelectorManager* mgr = nullptr;
std::vector<ObjectMolecule*> Obj;
std::vector<TableRec> Table;
pymol::cache_ptr<ObjectMolecule> Origin;
pymol::cache_ptr<ObjectMolecule> Center;
int NCSet = 0; // Seems to hold the largest NCSet in Obj
bool SeleBaseOffsetsValid = false;
CSelector(PyMOLGlobals* G, CSelectorManager* mgr);
CSelector(const CSelector&) = default;
CSelector& operator=(const CSelector&) = default;
CSelector(CSelector&&) = default;
CSelector& operator=(CSelector&&) = default;
~CSelector();
};
/**
* Iterator over the selector table. If `SelectorUpdateTable(G,
* cSelectorUpdateTableAllStates, -1)` was called, this would be all atoms.
*
* Does NOT provide coord or coordset access
*
* @pre Selector table is up-to-date
*/
class SelectorAtomIterator : public AbstractAtomIterator
{
CSelector* selector;
public:
int a; //!< index in selector table
SelectorAtomIterator(CSelector* I)
: selector(I)
{
reset();
}
void reset() override { a = cNDummyAtoms - 1; }
bool next() override;
};
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