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/*
* Atom iterators
*
* (c) 2014 Schrodinger, Inc.
*/
#include <algorithm>
#include "AtomIterators.h"
#include "Selector.h"
#include "SelectorDef.h"
/*========================================================================*/
bool CoordSetAtomIterator::next() {
for (atm++; atm < cs->NAtIndex; atm++) {
idx = cs->atmToIdx(atm);
if(idx < 0)
continue;
return true;
}
return false;
}
/*========================================================================*/
SeleAtomIterator::SeleAtomIterator(PyMOLGlobals * G_, const char * sele_) {
G = G_;
stmp = new char[1024];
SelectorGetTmp(G, (char*) sele_, stmp);
sele = SelectorIndexByName(G, stmp);
SelectorUpdateTable(G, cSelectorUpdateTableAllStates, -1);
reset();
}
SeleAtomIterator::~SeleAtomIterator() {
if (stmp) {
SelectorFreeTmp(G, stmp);
delete[] stmp;
}
}
void SeleAtomIterator::reset() {
a = cNDummyAtoms - 1;
}
/*
* advance the internal state to the next atom, return false if there is no
* next atom
*/
bool SeleAtomIterator::next() {
CSelector *I = G->Selector;
while ((++a) < I->NAtom) {
atm = I->Table[a].atom;
obj = I->Obj[I->Table[a].model];
if(!SelectorIsMember(G, obj->AtomInfo[atm].selEntry, sele))
continue;
return true;
}
return false;
}
/*========================================================================*/
/*
* Quasi constructor, call this if `SeleCoordIterator` has been constructed
* with the default constructor.
*/
void SeleCoordIterator::init(PyMOLGlobals * G_, int sele_, int state_) {
G = G_;
statearg = state_;
// current state (use -3 for "effective" state)
if (statearg == -2) {
statearg = SettingGetGlobal_i(G, cSetting_state) - 1;
}
// safety check
if (statearg < -1) {
statearg = -3;
}
SelectorUpdateTable(G, statearg, sele_);
setPerObject(false);
reset();
}
void SeleCoordIterator::reset() {
a = cNDummyAtoms - 1;
state = statearg;
prev_obj = NULL;
if (isMultistate()) {
state = 0;
statemax = 0;
}
}
/*
* advance the internal state to the next atom, return false if there is no
* next atom
*/
bool SeleCoordIterator::next() {
CSelector *I = G->Selector;
for (a++; a < I->NAtom; a++) {
obj = I->Obj[I->Table[a].model];
if (isMultistate()) {
if (isPerObject()) {
if (obj != prev_obj) {
if (nextStateInPrevObject())
continue;
// first cs of next object
prev_obj = obj;
state = 0;
}
} else if(statemax < obj->NCSet) {
statemax = obj->NCSet;
}
} else if (statearg == -3 && obj != prev_obj) {
// "effective" state (no support here for settings all_states=1 or state=0)
state = std::max(0, obj->getState());
prev_obj = obj;
}
if(state >= obj->NCSet || !(cs = obj->CSet[state]))
continue;
atm = I->Table[a].atom;
idx = cs->atmToIdx(atm);
if(idx < 0)
continue;
return true;
}
if (isMultistate()) {
if (isPerObject()) {
if (nextStateInPrevObject())
return next();
} else if ((++state) < statemax) {
a = cNDummyAtoms - 1;
return next();
}
}
return false;
}
// vi:sw=2:expandtab
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