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Sourcecode: xdrawchem version File versions

bond.cpp

// bond.cpp - Bond's implementation of functions

#include <qobject.h>
#include <qrect.h>
#include <iostream>
#include <math.h>

using std::cout;
using std::cerr;
using std::endl;

#include "render2d.h"
#include "drawable.h"
#include "bond.h"
#include "defs.h"
#include "bondedit.h"

Bond::Bond(Render2D *r1, QObject *parent, const char *name)
  : Drawable(parent, name)
{
  r = r1;
  order = 1;
  stereo = STEREO_UNDEFINED;
  dashed = 0;
  highlighted = false;
  thick = 1;
  wside = 0;
  auto_wside = 1;
  IR_shift = -100.0;
  IR_intensity = "NA";
  cname = "";
  rxnlist = "Run 'Tools/Reaction/Reverse reactions' first.";
}

void Bond::setOrder(int a) { 
  order = a; 
  if (order == 5) stereo = STEREO_UP;
  if (order == 7) stereo = STEREO_DOWN;
  if (order == 8) {
    order = 7;
    //tmp_pt = start;
    //start = end;
    //end = tmp_pt;
    stereo = STEREO_DOWN;
  }
}

bool Bond::Equals(Bond *a) {
  if ( (start == a->Start()) && (end == a->End()) ) return true;
  if ( (start == a->End()) && (end == a->Start()) ) return true;
  return false;
}

bool Bond::WithinRect(QRect n, bool shiftdown) {
  if ( DPointInRect(start, n) && DPointInRect(end, n) )
    highlighted = true;
  else
    highlighted = false;
  return highlighted;
}

void Bond::Edit() {
  int db1 = 0;
  cout << "edit bond" << endl;
  BondEditDialog be(r, "bond editor", start, end, TYPE_BOND, order, dashed, thick, 0, color);
  if (auto_wside == 0) db1 = wside;
  be.SetDoubleBond(db1);
  if ( !be.exec() ) return;
  cout << "change" << endl;
  color = be.Color();
  order = be.Order();
  dashed = be.Dash();
  thick = be.Thick();
  db1 = be.DoubleBond();
  if (db1 == 0) {
    auto_wside = 1;
  } else {
    auto_wside = 0;
    wside = db1;
  }
}

void Bond::Render()
{
  double myangle, x1, y1, x2, y2, rise, run, lx, ly, cf = 0.02;
  QColor c1;
  if (highlighted)
    c1 = QColor(255,0,0);
  else
    c1 = color;
  // for single bonds
  if (order == 1) {
    if (dashed > 0)
      r->drawLine(start->toQPoint(), end->toQPoint(), thick, c1, 1);
    else
      r->drawLine(start->toQPoint(), end->toQPoint(), thick, c1);
    return;
  }
  // for stereo_up bonds
  if (order == 5) {
    r->drawUpLine(start->toQPoint(), end->toQPoint(), c1);
    return;
  }
  // for wavy bonds (order = 6)
  if (order == 6) {
    r->drawWavyLine(start->toQPoint(), end->toQPoint(), c1);
    return;
  }
  // for stereo_down bonds
  if (order == 7) {
    r->drawDownLine(start->toQPoint(), end->toQPoint(), c1);
    return;
  }
  // for double and triple bonds
  myangle = getAngle(start, end);
  myangle += 90.0;
  myangle = myangle * (M_PI / 180.0);
  //double offs = start->distanceTo(end) / 25.0;
  /*
  offs = preferences.getDoubleBondOffset();
  if (order == 3) {
    if (thick > 2) offs += 0.5;
    if (thick > 3) offs += 0.4;
    if (thick > 4) offs += 0.3;
  } else {
    if (thick > 2) offs += 0.3;
    if (thick > 4) offs += 0.3;
  }
  x2 = cos(myangle) * 3.0 * offs;
  y2 = sin(myangle) * 3.0 * offs;
  // x1, y1, 3 and 4 are for use with special case 1 below 
  x1 = cos(myangle) * 2.5 * offs;
  y1 = sin(myangle) * 2.5 * offs;
  */

  double abl = 1.0;
  abl = (double)thick / 2.0 + 1.0;

  // check for order 2 special case (center double bond)
  bool special_case_1 = false;
  if (order == 2) {
    //cout << "start->element: " << start->element << endl;
    //cout << "start->subst: " << start->substituents << endl;
    //cout << "end->element: " << end->element << endl;
    //cout << "end->subst: " << end->substituents << endl;
    if ((start->element == "O") && (start->substituents == 2)) 
      special_case_1 = true;
    if ((end->element == "O") && (end->substituents == 2)) 
      special_case_1 = true;
    if ((start->element == "C") && (start->substituents == 2)) 
      special_case_1 = true;
    if ((end->element == "C") && (end->substituents == 2)) 
      special_case_1 = true;
    if ((start->element == "CH2") && (start->substituents == 2)) 
      special_case_1 = true;
    if ((end->element == "CH2") && (end->substituents == 2)) 
      special_case_1 = true;
    if ((start->element == "N") && (end->element == "N"))
      special_case_1 = true;
    if (wside == 2)  // force centered double bond
      special_case_1 = true;
  }
  if (special_case_1 == false)
    abl = (double)thick + 1.5;
        
  x2 = cos(myangle) * abl;
  y2 = sin(myangle) * abl;
  // x1, y1, 3 and 4 are for use with special case 1 below 
  x1 = cos(myangle) * abl;
  y1 = sin(myangle) * abl;

  QPoint sp3( my_round(start->x + x1), my_round(start->y + y1) );
  QPoint ep3( my_round(end->x + x1), my_round(end->y + y1) ); 
  QPoint sp4( my_round(start->x - x1), my_round(start->y - y1) ); 
  QPoint ep4( my_round(end->x - x1), my_round(end->y - y1) );
  // shorten lines by removing from each end
  double bl = start->distanceTo(end);
  if (bl < 100.0) cf = 0.03;
  if (bl < 51.0) cf = 0.05;
  if (bl < 27.0) cf = 0.07;
  // find sp1 and ep1
  rise = (end->y + y2) - (start->y + y2);
  run = (end->x + x2) - (start->x + x2);
  lx = start->x + x2 + run * cf;
  ly = start->y + y2 + rise * cf;
  QPoint sp1((int)lx, (int)ly);
  lx = start->x + x2 + run * (1.0 - cf);
  ly = start->y + y2 + rise * (1.0 - cf);
  QPoint ep1((int)lx, (int)ly);
  // find sp2 and ep2
  rise = (end->y - y2) - (start->y - y2);
  run = (end->x - x2) - (start->x - x2);
  lx = start->x - x2 + run * cf;
  ly = start->y - y2 + rise * cf;
  QPoint sp2((int)lx, (int)ly);
  lx = start->x - x2 + run * (1.0 - cf);
  ly = start->y - y2 + rise * (1.0 - cf);
  QPoint ep2((int)lx, (int)ly);

  if (special_case_1 == true) {
    if (dashed > 1)
      r->drawLine(sp3, ep3, thick, c1, 1);
    else 
      r->drawLine(sp3, ep3, thick, c1);
    if (dashed > 0)
      r->drawLine(sp4, ep4, thick, c1, 1);
    else
      r->drawLine(sp4, ep4, thick, c1);
    return;  
  }

  QPoint sp, ep;
  if (order == 2) {
    if (wside == 1) {
      sp = sp1;
      ep = ep1;
    } else {
      sp = sp2;
      ep = ep2;
    }
    //std::cout << "wside:" << wside << std::endl;
    if (dashed > 1)
      r->drawLine(start->toQPoint(), end->toQPoint(), thick, c1, 1);
    else 
      r->drawLine(start->toQPoint(), end->toQPoint(), thick, c1);
    if (dashed > 0)
      r->drawLine(sp, ep, thick, c1, 1);
    else
      r->drawLine(sp, ep, thick, c1);
    return;
  }
  if (order == 3) {
    if (dashed > 2)
      r->drawLine(start->toQPoint(), end->toQPoint(), thick, c1, 1);
    else 
      r->drawLine(start->toQPoint(), end->toQPoint(), thick, c1);
    if (dashed > 1)
      r->drawLine(sp1, ep1, thick, c1, 1);
    else
      r->drawLine(sp1, ep1, thick, c1);
    if (dashed > 0) 
      r->drawLine(sp2, ep2, thick, c1, 1);
    else
      r->drawLine(sp2, ep2, thick, c1);
    return;
  }
}

int Bond::Type(void)
{
  return TYPE_BOND;
}

bool Bond::Find(DPoint *target) {
  if (start == target) return true;
  if (end == target) return true;
  return false;
}

// You *did* call Find() first to make sure target is in this Bond...?
DPoint *Bond::otherPoint(DPoint *target) {
  if (target == start) return end;
  if (target == end) return start;
  return 0;
}

DPoint * Bond::FindNearestPoint(DPoint *target, double &dist) {
  if (target->distanceTo(start) < target->distanceTo(end)) {
    dist = target->distanceTo(start);
    return start;
  } else {
    dist = target->distanceTo(end);
    return end;
  }
}

Drawable * Bond::FindNearestObject(DPoint *target, double &dist) {
  dist = DistanceToLine(start, end, target);
  return this;
}

void Bond::setPoints(DPoint *s, DPoint *e) {
  start = s;
  end = e;
}

QRect Bond::BoundingBox() {
  if (highlighted == false)
    return QRect( QPoint(999,999), QPoint(0,0) ); 
  int top, bottom, left, right, swp;
  top = (int)start->y;
  left = (int)start->x;
  bottom = (int)end->y;
  right = (int)end->x;
  if (bottom < top) { swp = top; top = bottom; bottom = swp; }
  if (right < left) { swp = left; left = right; right = swp; }
  return QRect( QPoint(left,top), QPoint(right,bottom) );
}

double Bond::Enthalpy() {
  double dh = 0.0;

  QString atom1, atom2, swp;
  atom1 = start->element;
  atom2 = end->element;
  if (QString::compare(atom1, atom2) > 0) {
    swp = atom1; atom1 = atom2; atom2 = swp;
  }

  // special cases (functional groups, etc.)
  if (atom1 == "OH") { dh += 463.0; atom1 = "O"; }
  if (atom2 == "OH") { dh += 463.0; atom2 = "O"; }

  if ( (order == 1) || (order == 5) || (order == 7) ) {
    if ( (atom1 == "Br") && (atom2 == "H") ) dh = 366.0;
    if ( (atom1 == "C") && (atom2 == "Br") ) dh = 276.0;
    if ( (atom1 == "C") && (atom2 == "C") ) dh = 348.0;
    if ( (atom1 == "C") && (atom2 == "Cl") ) dh = 328.0;
    if ( (atom1 == "C") && (atom2 == "F") ) dh = 441.0;
    if ( (atom1 == "C") && (atom2 == "H") ) dh = 413.0;
    if ( (atom1 == "C") && (atom2 == "I") ) dh = 240.0;
    if ( (atom1 == "C") && (atom2 == "N") ) dh = 292.0;
    if ( (atom1 == "C") && (atom2 == "O") ) dh = 351.0;
    if ( (atom1 == "C") && (atom2 == "S") ) dh = 259.0;
    if ( (atom1 == "Cl") && (atom2 == "H") ) dh = 432.0;
    if ( (atom1 == "Cl") && (atom2 == "N") ) dh = 200.0;
    if ( (atom1 == "Cl") && (atom2 == "O") ) dh = 203.0;
    if ( (atom1 == "F") && (atom2 == "H") ) dh = 563.0;
    if ( (atom1 == "F") && (atom2 == "N") ) dh = 270.0;
    if ( (atom1 == "F") && (atom2 == "O") ) dh = 185.0;
    if ( (atom1 == "H") && (atom2 == "H") ) dh = 436.0;
    if ( (atom1 == "H") && (atom2 == "I") ) dh = 299.0;
    if ( (atom1 == "H") && (atom2 == "N") ) dh = 391.0;
    if ( (atom1 == "H") && (atom2 == "O") ) dh = 463.0;
    if ( (atom1 == "H") && (atom2 == "S") ) dh = 339.0;
    if ( (atom1 == "O") && (atom2 == "O") ) dh = 139.0;
  } 
  if (order == 2) {
    if ( (atom1 == "C") && (atom2 == "C") ) dh = 615.0;
    if ( (atom1 == "C") && (atom2 == "N") ) dh = 615.0;
    if ( (atom1 == "C") && (atom2 == "O") ) dh = 728.0;
    if ( (atom1 == "C") && (atom2 == "S") ) dh = 477.0;
    if ( (atom1 == "N") && (atom2 == "N") ) dh = 418.0;
    if ( (atom1 == "O") && (atom2 == "O") ) dh = 498.0;
  }
  if (order == 3) {
    if ( (atom1 == "C") && (atom2 == "C") ) dh = 812.0;
    if ( (atom1 == "C") && (atom2 == "N") ) dh = 891.0;
    if ( (atom1 == "N") && (atom2 == "N") ) dh = 945.0;
  }

  return dh;
}

double Bond::Length() {
  return start->distanceTo(end);
}

Drawable * Bond::DeepCopy() {
  Bond *np = new Bond(r);
  DPoint *s1 = new DPoint(start);
  DPoint *e1 = new DPoint(end);
  np->setPoints(s1, e1);
  np->SetColor(color);
  np->setOrder(order);
  np->setDash(dashed);
  np->setStereo(stereo);
  np->setThick(thick);
  if (highlighted) np->Highlight(true);
  return np;
}

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