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();
}
}
void XMLArchive::WriteField(const Residue &res)
{
/* write a RESIDUE field */
tags.push_back("Residue");
calc_indent();
char secstr = res.secstr();
// this fixes a wierd bug - if these happen to be 0 - disaster!
if (!isalpha(secstr))
{
secstr = 'U';
}
if (!isalpha(res.name1()))
{
secstr = 'X';
}
f = format("%s<Residue name=\"%s\" type=\"%s\" chain=\"%d\" secstr=\"%c\" confomer=\"%d\" flags=\"%d\" linkage_type=\"%d\" name1=\"%c\" seqpos=\"%d\" >\n",
indent, res.name().c_str(), res.type().c_str(), (int)res.chain_id(), secstr, (int)res.confomer(), (int)res.flags(), (int)res.linkage_type(), res.name1(), res.seqpos());
Write(f);
inTag++;
for (int i = 0; i < res.atomCount(); i++)
{
WriteField(res.atom(i));
}
EndTag();
}
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();
}
}
}
