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improved chain coordinates
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@thsa
thsa committed Oct 22, 2024
1 parent 01c86e1 commit 927205d
Showing 1 changed file with 90 additions and 69 deletions.
159 changes: 90 additions & 69 deletions src/main/java/com/actelion/research/gui/editor/GenericEditorArea.java
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Original file line number Diff line number Diff line change
Expand Up @@ -1020,75 +1020,8 @@ private void eventHappened(GenericMouseEvent e) {

switch (mPendingRequest) {
case cRequestNewChain:
double lastX, lastY;
if (mChainAtoms>0) {
lastX = mChainAtomX[mChainAtoms - 1];
lastY = mChainAtomY[mChainAtoms - 1];
} else {
lastX = 0;
lastY = 0;
}
double avbl = getScaledAVBL();
double s0 = (int)avbl;
double s1 = (int)(0.866 * avbl);
double s2 = (int)(0.5 * avbl);
double dx = mX2 - mX1;
double dy = mY2 - mY1;
if (Math.abs(dy)>Math.abs(dx)) {
mChainAtoms = (int)(2 * Math.abs(dy) / (s0 + s2));
if (Math.abs(dy) % (s0 + s2)>s0) {
mChainAtoms++;
}
mChainAtomX = new double[mChainAtoms];
mChainAtomY = new double[mChainAtoms];
if (mX2<mX1) {
s1 = -s1;
}
if (mY2<mY1) {
s0 = -s0;
s2 = -s2;
}
for (int i = 0; i<mChainAtoms; i++) {
mChainAtomX[i] = mX1 + ((i + 1) / 2) * s1;
mChainAtomY[i] = mY1 + ((i + 1) / 2) * (s0 + s2);
if ((i & 1) == 0) {
mChainAtomY[i] += s0;
}
}
} else {
mChainAtoms = (int)(Math.abs(dx) / s1);
mChainAtomX = new double[mChainAtoms];
mChainAtomY = new double[mChainAtoms];
if (mX2<mX1) {
s1 = -s1;
}
if (mY2<mY1) {
s2 = -s2;
}
for (int i = 0; i<mChainAtoms; i++) {
mChainAtomX[i] = mX1 + (i + 1) * s1;
mChainAtomY[i] = mY1;
if ((i & 1) == 0) {
mChainAtomY[i] += s2;
}
}
}
if (mChainAtoms>0) {
mChainAtom = new int[mChainAtoms];
for (int i = 0; i<mChainAtoms; i++) {
mChainAtom[i] = mMol.findAtom(mChainAtomX[i], mChainAtomY[i]);
if (mChainAtom[i] != -1) {
mChainAtomX[i] = mMol.getAtomX(mChainAtom[i]);
mChainAtomY[i] = mMol.getAtomY(mChainAtom[i]);
}
}
if (mChainAtomX[mChainAtoms - 1] != lastX
|| mChainAtomY[mChainAtoms - 1] != lastY) {
repaintNeeded = true;
}
} else if (lastX != 0 || lastY != 0) {
if (suggestNewChain())
repaintNeeded = true;
}
break;
case cRequestNewBond:
if ((mX2 - mX1) * (mX2 - mX1) + (mY2 - mY1) * (mY2 - mY1)<MIN_BOND_LENGTH_SQUARE) {
Expand Down Expand Up @@ -1208,6 +1141,94 @@ private void eventHappened(GenericMouseEvent e) {
}
}

private boolean suggestNewChain() {
double mouseAngle = Molecule.getAngle(mX1, mY1, mX2, mY2);

double mdx = mX2 - mX1;
double mdy = mY2 - mY1;

int lastChainAtoms = mChainAtoms;
int lastX1 = 0;
int lastY1 = 0;
int lastX2 = 0;
int lastY2 = 0;
if (lastChainAtoms > 0) {
lastX1 = (int)Math.round(mChainAtomX[0]);
lastY1 = (int)Math.round(mChainAtomY[0]);
}
if (lastChainAtoms > 1) {
lastX2 = (int)Math.round(mChainAtomX[1]);
lastY2 = (int)Math.round(mChainAtomY[1]);
}

double exitAngle = 0;
if (mAtom1 == -1 || mMol.getAllConnAtomsPlusMetalBonds(mAtom1) == 0) {
exitAngle = Math.PI / 3 * Math.round(mouseAngle * 3 / Math.PI);
}
else if (mMol.getAllConnAtomsPlusMetalBonds(mAtom1) == 1) {
double bondAngle = mMol.getBondAngle(mMol.getConnAtom(mAtom1, 0), mAtom1);
double candidate1 = bondAngle - Math.PI / 3;
double candidate2 = bondAngle + Math.PI / 3;
exitAngle = Math.abs(Molecule.getAngleDif(mouseAngle, candidate1))
< Math.abs(Molecule.getAngleDif(mouseAngle, candidate2)) ? candidate1 : candidate2;
}
else {
double[] connAngle = new double[mMol.getAllConnAtomsPlusMetalBonds(mAtom1)];
for (int i=0; i<mMol.getAllConnAtomsPlusMetalBonds(mAtom1); i++)
connAngle[i] = mMol.getBondAngle(mAtom1, mMol.getConnAtom(mAtom1, i));

Arrays.sort(connAngle);
for (int i=0; i<connAngle.length; i++) {
double leftAngle = (i == 0) ? connAngle[connAngle.length-1] - 2.0*Math.PI : connAngle[i-1];
if (leftAngle < mouseAngle && mouseAngle < connAngle[i]) {
exitAngle = (connAngle[i] + leftAngle) / 2.0;
break;
}
if (leftAngle < mouseAngle - 2.0 * Math.PI && mouseAngle - 2.0 * Math.PI < connAngle[i]) {
exitAngle = (connAngle[i] + leftAngle) / 2.0;
break;
}
}
}

double avbl = getScaledAVBL();
mChainAtoms = Math.abs(Molecule.getAngleDif(mouseAngle, exitAngle)) > Math.PI / 3 ? 0 : (int)(Math.sqrt(mdx*mdx + mdy*mdy) / avbl);
if (mChainAtoms > 0) {
if (mChainAtomX == null || mChainAtomX.length < mChainAtoms) {
mChainAtomX = new double[mChainAtoms];
mChainAtomY = new double[mChainAtoms];
}
double[] dx = new double[2];
double[] dy = new double[2];
double nextAngle = Molecule.getAngleDif(mouseAngle, exitAngle) < 0 ? exitAngle - Math.PI / 3 : exitAngle + Math.PI / 3;
dx[0] = avbl * Math.sin(exitAngle);
dy[0] = avbl * Math.cos(exitAngle);
dx[1] = avbl * Math.sin(nextAngle);
dy[1] = avbl * Math.cos(nextAngle);
for (int i=0; i<mChainAtoms; i++) {
mChainAtomX[i] = (i == 0 ? mX1 : mChainAtomX[i-1]) + dx[i & 1];
mChainAtomY[i] = (i == 0 ? mY1 : mChainAtomY[i-1]) + dy[i & 1];
}

mChainAtom = new int[mChainAtoms];
for (int i = 0; i<mChainAtoms; i++) {
mChainAtom[i] = mMol.findAtom(mChainAtomX[i], mChainAtomY[i]);
if (mChainAtom[i] != -1) {
mChainAtomX[i] = mMol.getAtomX(mChainAtom[i]);
mChainAtomY[i] = mMol.getAtomY(mChainAtom[i]);
}
}
}

return lastChainAtoms != mChainAtoms
|| ((mChainAtoms != 0)
&& (lastX1 != (int)Math.round(mChainAtomX[0])
|| lastY1 != (int)Math.round(mChainAtomY[0])))
|| ((mChainAtoms > 1)
&& (lastX2 != (int)Math.round(mChainAtomX[1])
|| lastY2 != (int)Math.round(mChainAtomY[1])));
}

public void showHelpDialog() {
mUIHelper.showHelpDialog("/html/editor/editor.html", "Structure Editor Help");
}
Expand Down Expand Up @@ -2404,7 +2425,7 @@ private void suggestNewX2AndY2(int atom)
{
double newAngle = Math.PI * 2 / 3;
if (atom != -1) {
double angle[] = new double[MAX_CONNATOMS + 1];
double[] angle = new double[MAX_CONNATOMS + 1];
for (int i = 0; i<mMol.getAllConnAtomsPlusMetalBonds(atom); i++) {
angle[i] = mMol.getBondAngle(atom, mMol.getConnAtom(atom, i));
}
Expand Down

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