int
Schuffenhauer::CalculateDelta(OpenBabel::OBMol& mol)
{
OpenBabel::OBMol m(mol);
std::vector<OpenBabel::OBRing*> rings(m.GetSSSR());
int nr(rings.size());
// Count fusion bonds
std::set<OpenBabel::OBBond*> fusionBonds;
OpenBabel::OBBond* bond;
std::vector<OpenBabel::OBBond*>::iterator bvi;
for (bond = m.BeginBond(bvi); bond; bond = m.NextBond(bvi))
{
for (unsigned int i(0); i < rings.size(); ++i)
{
for (unsigned int j(i); j < rings.size(); ++j)
{
if (i != j)
{
if (rings[i]->IsMember(bond) && rings[j]->IsMember(bond))
{
fusionBonds.insert(bond);
}
}
}
}
}
int nrrb(fusionBonds.size());
return (nrrb - (nr - 1));
}
/// Returns the smallest ring the bond is a member of or \c 0 if the
/// bond is not in a ring.
Ring* Bond::smallestRing() const
{
Ring *smallest = 0;
foreach(Ring *ring, rings()){
if(!smallest || ring->size() < smallest->size()){
smallest = ring;
}
}
return smallest;
}
int Cylinder::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
{
_id = QObject::qt_metacall(_c, _id, _a);
if (_id < 0)
return _id;
if (_c == QMetaObject::InvokeMetaMethod) {
if (_id < 6)
qt_static_metacall(this, _c, _id, _a);
_id -= 6;
} else if (_c == QMetaObject::RegisterMethodArgumentMetaType) {
if (_id < 6)
*reinterpret_cast<int*>(_a[0]) = -1;
_id -= 6;
}
#ifndef QT_NO_PROPERTIES
else if (_c == QMetaObject::ReadProperty) {
void *_v = _a[0];
switch (_id) {
case 0: *reinterpret_cast< float*>(_v) = radius(); break;
case 1: *reinterpret_cast< int*>(_v) = rings(); break;
case 2: *reinterpret_cast< int*>(_v) = slices(); break;
}
_id -= 3;
} else if (_c == QMetaObject::WriteProperty) {
void *_v = _a[0];
switch (_id) {
case 0: setRadius(*reinterpret_cast< float*>(_v)); break;
case 1: setRings(*reinterpret_cast< int*>(_v)); break;
case 2: setSlices(*reinterpret_cast< int*>(_v)); break;
}
_id -= 3;
} else if (_c == QMetaObject::ResetProperty) {
_id -= 3;
} else if (_c == QMetaObject::QueryPropertyDesignable) {
_id -= 3;
} else if (_c == QMetaObject::QueryPropertyScriptable) {
_id -= 3;
} else if (_c == QMetaObject::QueryPropertyStored) {
_id -= 3;
} else if (_c == QMetaObject::QueryPropertyEditable) {
_id -= 3;
} else if (_c == QMetaObject::QueryPropertyUser) {
_id -= 3;
} else if (_c == QMetaObject::RegisterPropertyMetaType) {
if (_id < 3)
*reinterpret_cast<int*>(_a[0]) = -1;
_id -= 3;
}
#endif // QT_NO_PROPERTIES
return _id;
}
int main()
{
const int ring_size = 300; // Ring diameter
const int ring_line_width = ring_size / 8;
const Point ring_origin { ring_size / 2 + 50, ring_size / 2 + 50 };
Simple_window win
{
Point{ 100,100 },
ring_size * 3 + ring_size ,
ring_size * 2 + ring_size,
"Olympic rings"
};
vector<Graph_lib::Color> ring_colors
{
Color::cyan,
Color::black,
Color::red,
Color::yellow,
Color::green
};
vector<Graph_lib::Circle*> rings(5);
for (int i = 0; i < 5; ++i)
{
int offset_y = ring_origin.y + (i / 3) * ring_size / 2;
int offset_x = (i / 3) * ring_size / 2;
if (i < 3)
rings[i] = new Graph_lib::Circle{ Point{ring_origin.x + offset_x + (ring_size + ring_line_width)*i, offset_y }, ring_size / 2 };
else
rings[i] = new Graph_lib::Circle{ Point{ring_origin.x + offset_x + (ring_size + ring_line_width)*(i-3), offset_y }, ring_size / 2 };
rings[i]->set_color(ring_colors[i]);
rings[i]->set_style(Line_style{Line_style::solid, ring_line_width});
win.attach(*rings[i]);
}
win.wait_for_button();
}
int main(int argc, char* argv[])
{
rings();
band();
printf("nihao!\n");
int a = 1;
int b;
b=-a-5;
printf("%d\n", b);
/* 输出转义符, 结果还是会自动换行 */
putchar('\n');
/*
char bb;
scanf("%c", &bb);
printf("%c\\n", bb);
*/
/* 使用不可打印字符时，需要用转义字符标识 */
printf("note:\n a s\ti\b\bk\rp\n");
/* 输入ascii 部分码表 */
for (int i=0; i<26; i++)
{
printf("%c: %d ", 'A'+i, 'A'+i);
if (i%7 == 6)
printf("\n");
}
printf("\n");
return 0;
}
//--------------------------------------------------
void f0r_set_param_value(f0r_instance_t instance, f0r_param_t param, int param_index)
{
tp_inst_t* inst = (tp_inst_t*)instance;
f0r_param_double* p = (f0r_param_double*) param;
int chg,tmpi;
float tmpf;
chg=0;
switch (param_index)
{
case 0: //type
tmpf=*((double*)p);
if (tmpf>=1.0)
tmpi=(int)tmpf;
else
tmpi = map_value_forward(tmpf, 0.0, 9.9999);
if ((tmpi<0)||(tmpi>9.0)) break;
if (inst->type != tmpi) chg=1;
inst->type = tmpi;
break;
case 1: //channel
tmpf=*((double*)p);
if (tmpf>=1.0)
tmpi=(int)tmpf;
else
tmpi = map_value_forward(tmpf, 0.0, 7.9999);
if ((tmpi<0)||(tmpi>7.0)) break;
if (inst->chan != tmpi) chg=1;
inst->chan = tmpi;
case 2: //amplitude
tmpf = map_value_forward(*((double*)p), 0.0, 1.0);
if (inst->amp != tmpf) chg=1;
inst->amp = tmpf;
break;
case 3: //linear period sweep
tmpi = map_value_forward(*((double*)p), 0.0, 1.0);
if (inst->linp != tmpi) chg=1;
inst->linp = tmpi;
break;
case 4: //frequency 1
tmpf = map_value_forward(*((double*)p), 0.0, 1.0);
if (inst->f1 != tmpf) chg=1;
inst->f1 = tmpf;
break;
case 5: //frequency 2
tmpf = map_value_forward(*((double*)p), 0.0, 1.0);
if (inst->f2 != tmpf) chg=1;
inst->f2 = tmpf;
break;
case 6: //aspect type
tmpf=*((double*)p);
if (tmpf>=1.0)
tmpi=(int)tmpf;
else
tmpi = map_value_forward(tmpf, 0.0, 6.9999);
if ((tmpi<0)||(tmpi>6.0)) break;
if (inst->aspt != tmpi) chg=1;
inst->aspt = tmpi;
switch (inst->aspt) //pixel aspect ratio
{
case 0:
inst->par=1.000;
break; //square pixels
case 1:
inst->par=1.067;
break; //PAL DV
case 2:
inst->par=1.455;
break; //PAL wide
case 3:
inst->par=0.889;
break; //NTSC DV
case 4:
inst->par=1.212;
break; //NTSC wide
case 5:
inst->par=1.333;
break; //HDV
case 6:
inst->par=inst->mpar;
break; //manual
}
break;
case 7: //manual aspect
tmpf = map_value_forward_log(*((double*)p), 0.5, 2.0);
if (inst->mpar != tmpf) chg=1;
inst->mpar = tmpf;
if (inst->aspt==6) inst->par=inst->mpar;
break;
}
if (chg==0) return;
switch (inst->type)
{
case 0: //hor freq ver sweep
sweep_v(inst->sl, inst->w, inst->h, 0, inst->amp, inst->linp, inst->par, 0.05, 0.7);
break;
case 1: //hor freq hor sweep
sweep_h(inst->sl, inst->w, inst->h, 0, inst->amp, inst->linp, inst->par, 0.05, 0.7);
break;
case 2: //ver freq ver sweep
sweep_v(inst->sl, inst->w, inst->h, 1, inst->amp, inst->linp, inst->par, 0.05, 0.7); //ver f ver sw
break;
case 3: //ver freq hor sweep
sweep_h(inst->sl, inst->w, inst->h, 1, inst->amp, inst->linp, inst->par, 0.05, 0.7);
break;
case 4: // "Siemens star"
radials(inst->sl, inst->w, inst->h, inst->amp, inst->par, 60.0);
break;
case 5: //rings outwards
rings(inst->sl, inst->w, inst->h, inst->amp, inst->par, inst->linp, 0.05, 0.7);
break;
case 6: //rings inwards
rings(inst->sl, inst->w, inst->h, inst->amp, inst->par, inst->linp, 0.7, 0.05);
break;
case 7: //uniform 2D spatial frequency
diags(inst->sl, inst->w, inst->h, inst->amp, inst->par, inst->f1, inst->f2);
break;
case 8: // "Nyquist blocks"
nblocks(inst->sl, inst->w, inst->h, inst->amp);
break;
case 9: //square bars at integer Nyquist fractions
sqbars(inst->sl, inst->w, inst->h, inst->amp);
break;
default:
break;
}
}
// --- Ring Perception ----------------------------------------------------- //
/// Returns the ring at \p index for the bond.
Ring* Bond::ring(size_t index) const
{
return rings().advance_begin(index).front();
}
bool OBDepict::DrawMolecule(OBMol *mol)
{
if (!d->painter)
return false;
d->mol = mol;
double width=0.0, height=0.0;
OBAtom *atom;
OBBondIterator j;
OBAtomIterator i;
if(mol->NumAtoms()>0) {
// scale bond lengths
double bondLengthSum = 0.0;
for (OBBond *bond = mol->BeginBond(j); bond; bond = mol->NextBond(j))
bondLengthSum += bond->GetLength();
const double averageBondLength = bondLengthSum / mol->NumBonds();
const double f = mol->NumBonds() ? d->bondLength / averageBondLength : 1.0;
for (atom = mol->BeginAtom(i); atom; atom = mol->NextAtom(i))
atom->SetVector(atom->GetX() * f, atom->GetY() * f, 0.0);
// find min/max values
double min_x, max_x;
double min_y, max_y;
atom = mol->BeginAtom(i);
min_x = max_x = atom->GetX();
min_y = max_y = atom->GetY();
for (atom = mol->NextAtom(i); atom; atom = mol->NextAtom(i)) {
min_x = std::min(min_x, atom->GetX());
max_x = std::max(max_x, atom->GetX());
min_y = std::min(min_y, atom->GetY());
max_y = std::max(max_y, atom->GetY());
}
const double margin = 40.0;
// translate all atoms so the bottom-left atom is at margin,margin
for (atom = mol->BeginAtom(i); atom; atom = mol->NextAtom(i))
atom->SetVector(atom->GetX() - min_x + margin, atom->GetY() - min_y + margin, 0.0);
width = max_x - min_x + 2*margin;
height = max_y - min_y + 2*margin;
//d->painter->SetPenWidth(d->penWidth);
//d->painter->SetPenColor(d->pen));
//d->painter->SetFillColor(OBColor("black"));
}
d->painter->NewCanvas(width, height);
// draw bonds
if(d->options & genWedgeHash)
d->SetWedgeAndHash(mol);
for (OBBond *bond = mol->BeginBond(j); bond; bond = mol->NextBond(j)) {
OBAtom *begin = bond->GetBeginAtom();
OBAtom *end = bond->GetEndAtom();
if((d->options & internalColor) && bond->HasData("color"))
d->painter->SetPenColor(OBColor(bond->GetData("color")->GetValue()));
else
d->painter->SetPenColor(d->bondColor);
if (bond->IsWedge()) {
d->DrawWedge(begin, end);
} else if (bond->IsHash()) {
d->DrawHash(begin, end);
} else if (!bond->IsInRing()) {
d->DrawSimpleBond(begin, end, bond->GetBO());
}
}
// draw ring bonds
std::vector<OBRing*> rings(mol->GetSSSR());
OBBitVec drawnBonds;
for (std::vector<OBRing*>::iterator k = rings.begin(); k != rings.end(); ++k) {
OBRing *ring = *k;
std::vector<int> indexes = ring->_path;
vector3 center(VZero);
for (std::vector<int>::iterator l = indexes.begin(); l != indexes.end(); ++l) {
center += mol->GetAtom(*l)->GetVector();
}
center /= indexes.size();
for (unsigned int l = 0; l < indexes.size(); ++l) {
OBAtom *begin = mol->GetAtom(indexes[l]);
OBAtom *end;
if (l+1 < indexes.size())
end = mol->GetAtom(indexes[l+1]);
else
end = mol->GetAtom(indexes[0]);
OBBond *ringBond = mol->GetBond(begin, end);
if (drawnBonds.BitIsSet(ringBond->GetId()))
continue;
if((d->options & internalColor) && ringBond->HasData("color"))
d->painter->SetPenColor(OBColor(ringBond->GetData("color")->GetValue()));
else
d->painter->SetPenColor(d->bondColor);
d->DrawRingBond(begin, end, center, ringBond->GetBO());
drawnBonds.SetBitOn(ringBond->GetId());
}
}
// draw atom labels
for (atom = mol->BeginAtom(i); atom; atom = mol->NextAtom(i)) {
double x = atom->GetX();
double y = atom->GetY();
int alignment = GetLabelAlignment(atom);
bool rightAligned = false;
switch (alignment) {
case TopRight:
case CenterRight:
case BottomRight:
rightAligned = true;
default:
break;
}
if((d->options & internalColor) && atom->HasData("color"))
d->painter->SetPenColor(OBColor(atom->GetData("color")->GetValue()));
else if(d->options & bwAtoms)
d->painter->SetPenColor(d->bondColor);
else
d->painter->SetPenColor(OBColor(etab.GetRGB(atom->GetAtomicNum())));
//charge and radical
int charge = atom->GetFormalCharge();
int spin = atom->GetSpinMultiplicity();
if(charge || spin) {
OBFontMetrics metrics = d->painter->GetFontMetrics("N");
double yoffset = d->HasLabel(atom) ? 0.4 * metrics.height : 0.0;
switch (GetLabelAlignment(atom)) {
case TopCenter:
case TopRight:
case TopLeft:
case CenterLeft:
case CenterRight:
yoffset = - 1.2 * metrics.height;
}
stringstream ss;
if(charge) {
if(abs(charge)!=1)
ss << abs(charge);
ss << (charge>0 ? "+" : "-") ;
}
if(spin) {
ss << (spin==2 ? "." : "..");
yoffset += 0.5 * metrics.height;
}
if(spin || charge<0)
d->painter->SetFontSize(2 * metrics.fontSize);
d->painter->DrawText(x-0.4*metrics.width, y-yoffset, ss.str());
d->painter->SetFontSize(metrics.fontSize);//restore
}
if (atom->IsCarbon()) {
if(!(d->options & drawAllC))
{
if (atom->GetValence() > 1)
continue;
if ((atom->GetValence() == 1) && !(d->options & drawTermC))//!d->drawTerminalC)
continue;
}
}
stringstream ss;
AliasData* ad = NULL;
if(d->aliasMode && atom->HasData(AliasDataType))
ad = static_cast<AliasData*>(atom->GetData(AliasDataType));
//For unexpanded aliases use appropriate form of alias instead of element symbol, Hs, etc
if(ad && !ad->IsExpanded())
{
ss <<ad->GetAlias(rightAligned);
OBColor aliasColor = !ad->GetColor().empty() ? ad->GetColor() : d->bondColor;
d->painter->SetPenColor(aliasColor);
}
else {
const char* atomSymbol;
if(atom->IsHydrogen() && atom->GetIsotope()>1)
atomSymbol = atom->GetIsotope()==2 ? "D" : "T";
else
atomSymbol = etab.GetSymbol(atom->GetAtomicNum());
unsigned int hCount = atom->ImplicitHydrogenCount();
// rightAligned:
// false CH3
// true H3C
if (hCount && rightAligned)
ss << "H";
if ((hCount > 1) && rightAligned)
ss << hCount;
ss << atomSymbol;
if (hCount && !rightAligned)
ss << "H";
if ((hCount > 1) && !rightAligned)
ss << hCount;
}
d->DrawAtomLabel(ss.str(), alignment, vector3(x, y, 0.0));
}
return true;
}
/// Returns the number of rings the bond is a member of.
int Bond::ringCount() const
{
return rings().size();
}
