BOOST_FOREACH (const LString &brush, uniqset) {
LString def = pSM->getMaterial(brush, "warabi_brush");
if (!def.isEmpty()) {
def = def.trim(" \r\n\t");
ps.formatln("Brush \"%s\" : {", brush.c_str());
ps.println(def);
ps.println("}");
bWritten = true;
}
}
// read from stream
void PsfReader::read(qlib::InStream &ins)
{
int i, ires;
qlib::LineStream ls(ins);
m_pls = &ls;
// skip header line
readLine();
readLine();
///////////////////
// read REMARK header line
readLine();
removeComment();
int ncomment;
if (!m_line.toInt(&ncomment)) {
MB_THROW(qlib::FileFormatException, "Cannot read ncomment line");
return;
}
MB_DPRINTLN("ncomment=%d", ncomment);
for (i=0; i<ncomment; ++i) {
readLine();
m_line = m_line.trim("\r\n ");
LOG_DPRINTLN("%s", m_line.c_str());
}
readLine();
///////////////////
// read atoms
readLine();
removeComment();
if (!m_line.toInt(&m_natom)) {
MB_THROW(qlib::FileFormatException, "Cannot read natom line");
return;
}
MB_DPRINTLN("natoms=%d", m_natom);
LString stmp;
for (i=0; i<m_natom; ++i) {
readLine();
// LOG_DPRINTLN("%s", m_line.c_str());
// chain name
stmp = m_line.substr(9, 3);
stmp = stmp.trim(" ");
// stmp = stmp.toLowerCase();
LString chain(stmp.c_str());
// residue number
stmp = m_line.substr(14, 4);
int nresi;
if (!stmp.toInt(&nresi)) {
LString msg = LString::format("cannot convert resid number: %s", stmp.c_str());
MB_THROW(qlib::FileFormatException, msg);
return;
}
ResidIndex residx(nresi);
// residue name
stmp = m_line.substr(19, 4);
stmp = stmp.trim(" ");
// stmp = stmp.toLowerCase();
LString resn(stmp.c_str());
// atom name
stmp = m_line.substr(24, 4);
stmp = stmp.trim(" ");
// stmp = stmp.toLowerCase();
LString name(stmp.c_str());
// charge
stmp = m_line.substr(34, 10);
double charge;
if (!stmp.toDouble(&charge)) {
LString msg = LString::format("cannot convert charge %s", stmp.c_str());
MB_THROW(qlib::FileFormatException, msg);
return;
}
// mass
stmp = m_line.substr(50, 8);
double mass;
if (!stmp.toDouble(&mass)) {
LString msg = LString::format("cannot convert mass <%s>", stmp.c_str());
MB_THROW(qlib::FileFormatException, msg);
return;
}
ElemID eleid = convMassElem(mass);
//LOG_DPRINTLN("ATOM %s %s %d %s",
//(*pAtoms)[i].name.c_str(),
//(*pAtoms)[i].resn.c_str(),
//(*pAtoms)[i].resid,
//(*pAtoms)[i].chain.c_str());
MolAtomPtr pAtom = MolAtomPtr(MB_NEW MolAtom());
pAtom->setParentUID(m_pMol->getUID());
pAtom->setName(name);
pAtom->setElement(eleid);
pAtom->setChainName(chain);
pAtom->setResIndex(residx);
pAtom->setResName(resn);
if (m_pMol->appendAtom(pAtom)<0) {
LString stmp = m_line;
stmp = stmp.chomp();
// stmp = stmp.toUpperCase();
// m_nErrCount ++;
// if (m_nErrCount<m_nErrMax)
LOG_DPRINTLN("PsfReader> read ATOM line failed: %s", stmp.c_str());
}
}
readLine();
}
