void getchain(unsigned short chain_id, Residue *reslist, Residue* &nter, Residue* &cter)
{
nter = cter = NULL;
Residue *res = reslist;
while ((res != NULL) && res->chain_id() != chain_id)
{
res = res->next();
}
nter = res;
while ((res != NULL) && res->chain_id() == chain_id)
{
cter = res;
res = res->next();
}
}
bool LSQFitDialog::MatchOK(MATCH *m)
{
Residue *res = m->target;
int n = 0;
while ((res != NULL) && n < m->length)
{
if (!atom_from_name(m->atomtype.c_str(), *res))
{
break;
}
n++;
res = res->next();
}
if (n < m->length)
{
m->length = n;
}
if (m->length <= 0)
{
return false;
}
res = m->source;
n = 0;
while ((res != NULL) && n < m->length)
{
if (!atom_from_name(m->atomtype.c_str(), *res))
{
break;
}
n++;
res = res->next();
}
if (n < m->length)
{
m->length = n;
}
if (m->length <= 0)
{
return false;
}
return true;
}
void LSQFitDialog::ListTarget()
{
if (m_target)
{
Residue *res = m_target->residuesBegin();
QListWidget *list = targetListWidget;
list->clear();
while (res != NULL)
{
list->addItem(resid(res).c_str());
res = res->next();
}
}
}
void LSQFitDialog::on_targetListWidget_currentTextChanged(const QString &str)
{
if (m_target == NULL || str.size()==0)
{
targetres = NULL;
targetTextCtrl->setText("");
return;
}
std::string resstr = str.toStdString();
Residue *res = m_target->residuesBegin();
while (res != NULL)
{
if (resid(res) == resstr)
{
targetres = res;
}
res = res->next();
}
targetTextCtrl->setText(resstr.c_str());
}
void LSQFitDialog::ListSource()
{
if (m_source)
{
Residue *res = m_source->residuesBegin();
QListWidget *list = sourceListWidget;
QComboBox *chains = chainsChoice;
list->clear();
chains->clear();
int chainid = -9921;
while (res != NULL)
{
if (res->chain_id() != chainid)
{
chainid = res->chain_id();
char cid = (char) chainid;
chains->addItem(QString(cid));
}
list->addItem(resid(res).c_str());
res = res->next();
}
}
}
void Displaylist::ProbeSurface(Residue *reslist, MIAtomList a)
{
vector<SURFDOT>::iterator p;
MIAtom_iter pa;
Residue *res = reslist;
float r1, dx, dy, dz, dr;
int i;
MIAtomList b;
MIAtom *atom;
while (res != NULL)
{
for (i = 0; i < res->atomCount(); i++)
{
atom = res->atom(i);
for (pa = a.begin(); pa != a.end(); pa++)
{
if (atom == *pa)
{
continue;
}
}
r1 = atom->getRadius();
for (pa = a.begin(); pa != a.end(); pa++)
{
if (AtomDist(**pa, *atom) < (r1 + (*pa)->getRadius()))
{
b.push_back(atom);
break;
}
}
}
res = res->next();
}
for (p = CurrentDots.begin(); p != CurrentDots.end(); p++)
{
dr = 0.0;
for (pa = b.begin(); pa != b.end(); pa++)
{
r1 = (*pa)->getRadius();
r1 = r1*r1;
dx = (*pa)->x() - (*p).x;
dx = dx*dx;
if (dx < r1)
{
dy = (*pa)->y() - (*p).y;
dy = dy*dy;
if (dx+dy < r1)
{
dz = (*pa)->z() - (*p).z;
dz = dz*dz;
dr = (dx+dy+dz*dz)-r1;
}
}
}
if (dr < -0.4)
{
(*p).color = Colors::WHITE;
if (dr < -1.2)
{
(*p).color = Colors::PINK;
if (dr < -2.4)
{
(*p).color = Colors::RED;
}
}
}
else
{
(*p).color = -abs((*p).color);
}
}
}
