/**************************************************************************** ** ** Copyright (C) 2011 Christian B. Huebschle & George M. Sheldrick ** All rights reserved. ** Contact: chuebsch@moliso.de ** ** This file is part of the ShelXle ** ** This file may be used under the terms of the GNU Lesser ** General Public License version 2.1 as published by the Free Software ** Foundation and appearing in the file COPYING included in the ** packaging of this file. Please review the following information to ** ensure the GNU Lesser General Public License version 2.1 requirements ** will be met: http://www.gnu.org/licenses/old-licenses/lgpl-2.1.html. ** ** ****************************************************************************/ #include "eacDlg.h" #include "deprecation.h" //#if defined (Q_WS_MAC) || defined (Q_OS_MAC) //#include // //#include //#else //#include //#endif #include "itsme.h" #ifndef GL_MULTISAMPLE #define GL_MULTISAMPLE 0x809D #endif /* extern void __RotateCS( double c, double s, double& X, double& Y ); extern void glTranslateL( const double dx, const double dy, const double dz ); extern void glRotateL( const double dang, const double x, const double y, const double z ); */ EacGLW::EacGLW(Molecule *externMole, QWidget * parent): QGLWidget(QGLFormat(QGL::SampleBuffers),parent){ this->setParent(parent); mol=externMole; exmin=mol->pmin; exmax=mol->pmax; mol->pmax=0.99; mol->pmin=0.39; //mol->copyAcol(mol->AtomColor,mol->arad,mol->AtomStyle); //mol->loadSettings(); proba=50; MyAtom xda; xda.symmGroup=0; xda.hidden=0; xda.part=0; //xda.ownStyle=false; xda.Label="H"; xda.pos.x=0; xda.pos.y=0; xda.pos.z=0; xda.uc.m11=0.1; xda.uc.m22=0.07; xda.uc.m33=0.025; xda.uc.m13=xda.uc.m31=0.01; xda.uc.m12=xda.uc.m21=-0.02; xda.uc.m23=xda.uc.m32=0.01; xda.an=6; xd.append(xda); xda.Label="H1(noADP)"; xda.pos.x=0.00001; xda.pos.y=0.00001; xda.pos.z=1.0; // xda.ownStyle=true; //xda.style=ATOM_STYLE_NOADP; //xda.rad=mol->arad[0]; //xda.color=mol->AtomColor[0]; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=0; xd.append(xda); xda.Label="H2"; //xda.ownStyle=false; xda.pos.x=0.81649658102978810529098386315336; xda.pos.y=-0.4714045208499572479996295714055; xda.pos.z=-0.333333; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=0; xd.append(xda); xda.Label="H3"; xda.pos.x=0; xda.pos.y=0.94280904169991449599925914281199; xda.pos.z=-0.333333; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=0; xd.append(xda); xda.Label="H4"; xda.pos.x=-0.81649658102978810529098386315336; xda.pos.y=-0.4714045208499572479996295714055; xda.pos.z=-0.333333; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=0; xd.append(xda); xda.Label="Q1"; xda.pos.x=-0.81649658102978810529098386315336; xda.pos.y=-0.4714045208499572479996295714055; xda.pos.z=0.333333; xda.peakHeight=0.91; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=-1; xd.append(xda); xda.Label="Q2"; xda.pos.x=0.81649658102978810529098386315336; xda.pos.y=0.4714045208499572479996295714055; xda.pos.z=0.333333; xda.peakHeight=0.41; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=-1; xd.append(xda); xda.Label="Q3"; xda.pos.x=0; xda.pos.y=-0.94280904169991449599925914281199; xda.pos.z=0.333333; xda.peakHeight=0.71; xda.uc.m11=0.05; xda.uc.m22=0.05; xda.uc.m33=0.05; xda.uc.m13=0.0; xda.uc.m12=0.0; xda.uc.m23=0.0; xda.an=-1; xd.append(xda); bonds=mol->connecting(xd,true); xd[0].an=0;//das ist ein ... trick um bindungen vom zentralatom zu den liganden zu erzeugen. /* MyBond b; b.ato1=&xd[0]; b.ato2=&xd[1]; b.a1=0; b.a2=1; b.length=1; bonds.append(b); b.ato1=&xd[0]; b.ato2=&xd[2]; b.a1=0; b.a2=2; b.length=1; bonds.append(b); b.ato1=&xd[0]; b.ato2=&xd[3]; b.a1=0; b.a2=3; b.length=1; bonds.append(b); b.ato1=&xd[0]; b.ato2=&xd[4]; b.a1=0; b.a2=4; b.length=1; bonds.append(b); */ } void EacGLW::setMSAA(bool b){ QGLFormat glf = format(); printf("sampleBuffers = %d samples %d\n",glf.sampleBuffers(),glf.samples()); if (b) { glEnable(GL_MULTISAMPLE); } else { glDisable(GL_MULTISAMPLE);; } updateGL(); } void EacGLW::draw(){ //int pr; //glGetIntegerv(GL_CURRENT_PROGRAM,&pr); //printf("@@@%d %d \n",pr,mol->g_program); const GLfloat OBJ_SPE[] = { 0.8f, 0.8f, 0.8f, 1.0f }; const GLfloat OBJ_SHIN = 32.0f; glMaterialfv( GL_FRONT_AND_BACK, GL_SPECULAR, OBJ_SPE ); glEnable ( GL_COLOR_MATERIAL ) ; glColorMaterial ( GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE ) ; glMaterialf( GL_FRONT_AND_BACK, GL_SHININESS, OBJ_SHIN ); static double rtx=2.0; glRotated(rtx,1.0,0.0,0.0); glRotated(rtx,0.0,1.0,0.0); rtx+=0.5; mol->dratom=0; //mol->nonPositiveDefinite=0; // mol->parthigh=false; glPushMatrix(); glScaled( 40, 40, 40 ); mol->adp=1; mol->intern=1; mol->tubes=0; glEnable(GL_CULL_FACE); mol->atoms(xd,proba); glDisable(GL_CULL_FACE); if (mol->bondColorStyle){ qglColor(mol->bondColor); glDisable(GL_COLOR_MATERIAL); } mol->bonds(bonds); glEnable(GL_COLOR_MATERIAL); glEnable(GL_BLEND); mol->intern=0; mol->dratom=0; if (!mol->useShaders) mol->atoms(xd,proba); mol->lbond(); glDisable(GL_BLEND); glColor3f(0,0,0); glClear( GL_DEPTH_BUFFER_BIT); for (int i=0; iAtomStyle[xd[i].an]&ATOM_STYLE_NOLABEL))) renderText( xd.at(i).pos.x,xd.at(i).pos.y,xd.at(i).pos.z, xd.at(i).Label,myFont); } glPopMatrix(); } void EacGLW::initializeGL(){ glEnable(GL_LINE_SMOOTH); glHint(GL_LINE_SMOOTH_HINT,GL_NICEST); timer = new QTimer(this); connect( timer, SIGNAL(timeout()), this, SLOT(updateGL()) ); // Jede Sekunde updateTime() aufrufen timer->start(20); //glEnable(GL_POLYGON_SMOOTH); myFont= QFont("Arial", 18, -1, false); const GLfloat position[] = {100.0f, 100.0f,100.0f,0.0f}; const GLfloat diffuse[] = { 1.0f, 1.0f, 1.0f, 1.0f }; const GLfloat specular[] = { 1.0f, 0.9f, 0.9f, 1.0f }; const GLfloat ambient[] = { 0.4f, 0.4f, 0.4f, 1.0f }; glLightModeli( GL_LIGHT_MODEL_LOCAL_VIEWER, 1 ); glLightfv( GL_LIGHT0, GL_POSITION, position ); glLightfv( GL_LIGHT0, GL_AMBIENT, ambient ); glLightfv( GL_LIGHT0, GL_DIFFUSE, diffuse ); glLightfv( GL_LIGHT0, GL_SPECULAR, specular ); glLightfv( GL_LIGHT1, GL_POSITION, position ); glLightfv( GL_LIGHT1, GL_DIFFUSE, diffuse ); glLightfv( GL_LIGHT1, GL_AMBIENT, ambient ); glLightModeli( GL_LIGHT_MODEL_TWO_SIDE, 1); glLightfv( GL_LIGHT2, GL_DIFFUSE, diffuse ); mol->adpwall_plaid=bindTexture(QImage(QString(":/icons/adpwall.png")),GL_TEXTURE_2D); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_WRAP_S, GL_REPEAT ); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_MIN_FILTER, GL_NEAREST ); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_MAG_FILTER, GL_NEAREST ); mol->adpwall=bindTexture(QImage(QString(":/icons/adpwall3.png")),GL_TEXTURE_2D); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_WRAP_S, GL_REPEAT ); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_MIN_FILTER, GL_NEAREST ); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_MAG_FILTER, GL_NEAREST ); mol->hbtex=bindTexture(QImage(QString(":/icons/hbb.png")),GL_TEXTURE_2D); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_WRAP_S, GL_REPEAT ); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_MIN_FILTER, GL_NEAREST ); glTexParameteri( GL_TEXTURE_2D, GL_TEXTURE_MAG_FILTER, GL_NEAREST ); glEnable( GL_LIGHTING ); glEnable( GL_LIGHT0 ); // glEnable( GL_BLEND); glDisable(GL_BLEND); glAlphaFunc ( GL_GREATER, 0.01f ) ; //glEnable(GL_ALPHA_TEST); glBlendFunc ( GL_SRC_ALPHA, GL_ONE_MINUS_SRC_ALPHA ) ; const GLfloat OBJ_SPE[] = { 1.0f, 1.0f, 1.0f, 1.0f }; const GLfloat OBJ_SHIN = 127.0f; glMaterialfv( GL_FRONT_AND_BACK, GL_SPECULAR, OBJ_SPE ); glEnable ( GL_COLOR_MATERIAL ) ; glColorMaterial ( GL_FRONT_AND_BACK, GL_AMBIENT_AND_DIFFUSE ) ; glMaterialf( GL_FRONT_AND_BACK, GL_SHININESS, OBJ_SHIN ); glShadeModel( GL_SMOOTH ); glEnable(GL_NORMALIZE); glClearColor(0.4f,0.4f,0.4f,1.0f); glEnable(GL_DEPTH_TEST ); glDepthFunc(GL_LEQUAL); gluLookAt_(0.0, 200, 50 , 0.0, 0.0, 0.0, 0.0, -100, 400 ); glHint(GL_PERSPECTIVE_CORRECTION_HINT, GL_NICEST); saveProgram=mol->g_Program; mol->g_Program=new QGLShaderProgram(context(),this); mol->g_program=mol->installShader(); //g_program=mol->installShader(); } void EacGLW::resizeGL(int width, int height){ #if defined Q_OS_MAC && (QT_VERSION >= 0x050000) glViewport(0, 0, width*2, height*2); #else glViewport(0, 0, width, height); #endif glGetIntegerv(GL_VIEWPORT, vp); glMatrixMode(GL_PROJECTION); glLoadIdentity(); gluPerspective_( 29.0, (double)width/height, 5.0, 8000.0 ); } void EacGLW::paintGL(){ glClearColor(0.8f,0.8f,0.8f,1.0f); glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT); #if defined Q_OS_MAC && (QT_VERSION >= 0x050000) glViewport(0, 0, QGLWidget::width()*2, QGLWidget::height()*2); #else glViewport(0, 0, QGLWidget::width(), QGLWidget::height()); #endif glGetIntegerv(GL_VIEWPORT, vp); glMatrixMode(GL_PROJECTION); glLoadIdentity(); gluPerspective_( 29.0, (double)QGLWidget::width()/QGLWidget::height(), 5.0, 8000.0 ); glMatrixMode(GL_MODELVIEW); glPushMatrix(); draw(); glPopMatrix(); } void EacGLW::changeAtom(int OZ){ xd[0].Label=mol->pse(OZ); xd[0].an=OZ; xd[1].Label=QString("%1(noADP)").arg(mol->pse(OZ)); xd[1].an=OZ; //xd[1].ownStyle=true; //xd[1].style=ATOM_STYLE_NOADP; //xd[1].rad=mol->arad[OZ]; //xd[1].color=mol->AtomColor[OZ]; updateGL(); } void EacGLW::colorDLG(){ QColor bgcolor; bgcolor=QColorDialog::getColor(mol->AtomColor[xd.at(0).an], this); if (bgcolor.isValid()) { mol->AtomColor[xd.at(0).an]=bgcolor; mol->AtomColor[xd.at(0).an].setAlpha(127); xd[1].an=xd.at(0).an; mol->einstellung->beginGroup("Atoms"); mol->einstellung->beginWriteArray("AtomColors",107); for (int i = 0; i < 107; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Color", mol->AtomColor[i]); } mol->einstellung->endArray(); mol->einstellung->endGroup(); mol->einstellung->sync(); emit colorchanged(bgcolor); } } void EacDlg::colorchange(QColor bgcolor){ colorbut->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(bgcolor.name()) .arg(bgcolor.darker(200).name()) .arg(bgcolor.lighter(200).name()) .arg((bgcolor.value()<90)?"#ffffff":"#000000")); } void EacDlg::colorDLG2(){ QColor bgcolor; bgcolor=QColorDialog::getColor(mol->bondColor, this); if (bgcolor.isValid()) { mol->bondColor=eacGLW->mol->bondColor=bgcolor; colorbut2->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(bgcolor.name()) .arg(bgcolor.darker(200).name()) .arg(bgcolor.lighter(200).name()) .arg((bgcolor.value()<90)?"#ffffff":"#000000")); mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->endGroup(); } update(); } void EacDlg::colorDLGenvidef(){ QColor bgcolor; bgcolor=QColorDialog::getColor(mol->enviDefaultColor, this); if (bgcolor.isValid()) { mol->enviDefaultColor=eacGLW->mol->enviDefaultColor=bgcolor; colorbutEdf->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(bgcolor.name()) .arg(bgcolor.darker(200).name()) .arg(bgcolor.lighter(200).name()) .arg((bgcolor.value()<90)?"#ffffff":"#000000")); mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); } update(); } void EacDlg::colorDLGenvibon(){ QColor bgcolor; bgcolor=QColorDialog::getColor(mol->enviBondColor, this); if (bgcolor.isValid()) { mol->enviBondColor=eacGLW->mol->enviBondColor=bgcolor; colorbutEbo->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(bgcolor.name()) .arg(bgcolor.darker(200).name()) .arg(bgcolor.lighter(200).name()) .arg((bgcolor.value()<90)?"#ffffff":"#000000")); mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); } update(); } void EacDlg::colorDLGenvihbo(){ QColor bgcolor; bgcolor=QColorDialog::getColor(mol->enviHBColor, this); if (bgcolor.isValid()) { mol->enviHBColor=eacGLW->mol->enviHBColor=bgcolor; colorbutEhb->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(bgcolor.name()) .arg(bgcolor.darker(200).name()) .arg(bgcolor.lighter(200).name()) .arg((bgcolor.value()<90)?"#ffffff":"#000000")); mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); } update(); } void EacGLW::wallA(int st){ if (st) mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_WALLS; else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_WALLS) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_WALLS; if (st==Qt::PartiallyChecked) mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_PLAID; else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_PLAID) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_PLAID; } void EacGLW::ringA(int st){ if (st==Qt::PartiallyChecked) mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_WHITERING; else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_WHITERING) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_WHITERING; if (st) mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_RINGS; else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_RINGS) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_RINGS; } void EacGLW::spheA(int st){ if (st) mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_SPHERE; else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_SPHERE) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_SPHERE; } void EacGLW::soldA(int st){ if (st) { mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_SOLID; } else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_SOLID) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_SOLID; } void EacDlg::woADP(bool b){ walbx->setDisabled(b); rinbx->setDisabled(b); sphbx->setDisabled(b); sldbx->setDisabled(b); if (b) { eacGLW->mol->AtomStyle[eacGLW->xd.at(0).an]|=ATOM_STYLE_NOADP; sldbx->setChecked(b); } else if (eacGLW->mol->AtomStyle[eacGLW->xd.at(0).an]&ATOM_STYLE_NOADP) eacGLW->mol->AtomStyle[eacGLW->xd.at(0).an]-=ATOM_STYLE_NOADP; } void EacGLW::whitA(int st){ if (st) { mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_WHITERING; } else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_WHITERING) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_WHITERING; } void EacGLW::nolaA(int st){ if (st) { mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_NOLABEL; } else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_NOLABEL) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_NOLABEL; } void EacGLW::metalA(int st){ if (st) { mol->AtomStyle[xd.at(0).an]|=ATOM_STYLE_METAL; } else if (mol->AtomStyle[xd.at(0).an]&ATOM_STYLE_METAL) mol->AtomStyle[xd.at(0).an]-=ATOM_STYLE_METAL; } void EacDlg::checkWall(){ if (sldbx->checkState()&&(walbx->checkState()))walbx->setCheckState(Qt::Unchecked); } void EacDlg::checkSolid(){ if (sldbx->checkState()&&(walbx->checkState()))sldbx->setCheckState(Qt::Unchecked); } void EacDlg::checkShader(bool b){ bool bb=false; if (b&&(eacGLW->mol->g_Program!=NULL)) bb=eacGLW->mol->g_Program->bind(); eacGLW->mol->useShaders = bb; mol->einstellung->beginGroup("Window"); mol->einstellung->setValue("Use_GLSL_Shaders",bb); mol->einstellung->endGroup(); } void EacDlg::checkBall(){ if (sphbx->checkState())sldbx->setEnabled(true); else sldbx->setEnabled(false); } void EacDlg::updateLEs(int OZ){ eacKRAD->setValue(eacGLW->mol->Kovalenz_Radien[OZ]/100.0); eacRAD->setValue(eacGLW->mol->arad[OZ]); rinbx->setCheckState((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_RINGS)?((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_WHITERING)?Qt::PartiallyChecked :Qt::Checked):Qt::Unchecked); sphbx->setCheckState((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_SPHERE)?Qt::Checked:Qt::Unchecked); sldbx->setCheckState((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_SOLID)?Qt::Checked:Qt::Unchecked); walbx->setCheckState((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_WALLS)?((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_PLAID)?Qt::PartiallyChecked: Qt::Checked):Qt::Unchecked); nlabx->setCheckState((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_NOLABEL)?Qt::Checked:Qt::Unchecked); metalic->setCheckState((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_METAL)?Qt::Checked:Qt::Unchecked); noadp->setChecked((eacGLW->mol->AtomStyle[OZ]&ATOM_STYLE_NOADP)?true:false); woADP(noadp->isChecked()); colorbut->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(mol->AtomColor[OZ].name()) .arg(mol->AtomColor[OZ].darker(200).name()) .arg(mol->AtomColor[OZ].lighter(200).name()) .arg((mol->AtomColor[OZ].value()<90)?"#ffffff":"#000000")); update(); } void EacDlg::probaChanged(int ix){ eacGLW->proba=mol->proba=eacProba->itemData(ix).toInt() ; update(); } void EacDlg::unicolor(bool b){ eacGLW->mol->bondColor = mol->bondColor; eacGLW->mol->bondColorStyle=mol->bondColorStyle=(b)?1:0; mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); update(); } void EacDlg::strengthChanged(double d){ eacGLW->mol->bondStrength=mol->bondStrength=d; mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); update(); } void EacDlg::QPeakRadChanged(double d){ eacGLW->mol->qPeakRad=mol->qPeakRad=d; mol->einstellung->beginGroup("QPeaks"); mol->einstellung->setValue("QPeaksRadius",mol->qPeakRad); mol->einstellung->endGroup(); //settings... update(); } void EacDlg::lodChanged(int d){ eacGLW->mol->LOD=d; mol->einstellung->beginGroup("Window"); mol->einstellung->setValue("LevelOfDetail",mol->LOD); mol->einstellung->endGroup(); update(); } void EacDlg::importSettings(){ mol->einstellung->beginGroup("Files"); QString dn=mol->einstellung->value("lastFile").toString(); mol->einstellung->endGroup(); if (!dn.isEmpty()) { dn.replace(QRegExp(".ins$"),".ini"); dn.replace(QRegExp(".res$"),".ini"); } QString fn = QFileDialog::getOpenFileName (this,"Exporting atom style settings...",dn,"Settings (*.ini)"); if (fn.isNull())return; QSettings *eaSettings = new QSettings(fn,QSettings::IniFormat); //------------------------- // eaSettings->beginGroup("Atoms"); int ri=eaSettings->beginReadArray("CovaleceRadii"); for (int i = 0; i < ri; ++i) { eaSettings->setArrayIndex(i); mol->Kovalenz_Radien[i]=eaSettings->value("Radius").toInt(); } eaSettings->endArray(); ri = eaSettings->beginReadArray("BallRadii"); for (int i = 0; i < ri; ++i) { eaSettings->setArrayIndex(i); mol->arad[i]=eaSettings->value("Radius").toDouble(); } eaSettings->endArray(); ri = eaSettings->beginReadArray("AtomStyles"); for (int i = 0; i < ri; ++i) { eaSettings->setArrayIndex(i); eacGLW->mol->AtomStyle[i]=eaSettings->value("Style" ).toInt(); } eaSettings->endArray(); ri = eaSettings->beginReadArray("AtomColors"); for (int i = 0; i < ri; ++i) { eaSettings->setArrayIndex(i); mol->AtomColor[i]=eaSettings->value("Color").value(); mol->AtomColor[i].setAlphaF(0.5);; } eaSettings->endArray(); eaSettings->endGroup(); eaSettings->beginGroup("Bonds"); mol->bondColor = eaSettings->value("BondColor").value(); mol->bondColorStyle = eaSettings->value("BondStyle").toInt();; mol->bondStrength = eaSettings->value("BondStrength").toDouble(); mol->enviBondColor=eaSettings->value("enviBondColor",QColor(Qt::darkGreen)).value(); mol->enviHBColor=eaSettings->value("enviHBColor",QColor(Qt::darkYellow)).value(); mol->enviDefaultColor=eaSettings->value("enviDefaultColor",QColor(Qt::black)).value(); eaSettings->endGroup(); delete eaSettings; // mol->einstellung->beginGroup("Atoms"); mol->einstellung->beginWriteArray("CovaleceRadii",95); for (int i = 0; i < 95; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Radius", mol->Kovalenz_Radien[i]); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("BallRadii"); for (int i = 0; i < 109; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Radius",mol->arad[i]); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("AtomStyles",107); for (int i = 0; i < 107; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Style", eacGLW->mol->AtomStyle[i]); } mol->einstellung->endArray(); int asel=psew->selection; mol->einstellung->beginWriteArray("AtomColors",107); for (int i = 0; i < 107; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Color", mol->AtomColor[i]); psew->selection=i; psew->colorchange(mol->AtomColor[i]); } psew->selection=asel; mol->einstellung->endArray(); mol->einstellung->endGroup(); mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); //-------------------------------------- } void EacDlg::exportSettings(){ mol->einstellung->beginGroup("Files"); QString dn=mol->einstellung->value("lastFile").toString(); mol->einstellung->endGroup(); if (!dn.isEmpty()) { dn.replace(QRegExp(".ins$"),".ini"); dn.replace(QRegExp(".res$"),".ini"); } QString fn = QFileDialog::getSaveFileName (this,"Exporting atom style settings...",dn,"Settings (*.ini)"); QSettings *eaSettings = new QSettings(fn,QSettings::IniFormat); //------------------------- // eaSettings->beginGroup("Atoms"); eaSettings->beginWriteArray("CovaleceRadii",95); for (int i = 0; i < 95; ++i) { eaSettings->setArrayIndex(i); eaSettings->setValue("Radius", mol->Kovalenz_Radien[i]); } eaSettings->endArray(); eaSettings->beginWriteArray("BallRadii"); for (int i = 0; i < 109; ++i) { eaSettings->setArrayIndex(i); eaSettings->setValue("Radius",mol->arad[i]); } eaSettings->endArray(); eaSettings->beginWriteArray("AtomStyles",107); for (int i = 0; i < 107; ++i) { eaSettings->setArrayIndex(i); eaSettings->setValue("Style", eacGLW->mol->AtomStyle[i]); } eaSettings->endArray(); eaSettings->beginWriteArray("AtomColors",107); for (int i = 0; i < 107; ++i) { eaSettings->setArrayIndex(i); eaSettings->setValue("Color", mol->AtomColor[i]); } eaSettings->endArray(); eaSettings->endGroup(); eaSettings->beginGroup("Bonds"); eaSettings->setValue("BondColor",mol->bondColor); eaSettings->setValue("BondStyle",mol->bondColorStyle); eaSettings->setValue("BondStrength",mol->bondStrength); eaSettings->setValue("enviBondColor",mol->enviBondColor); eaSettings->setValue("enviHBColor",mol->enviHBColor); eaSettings->setValue("enviDefaultColor",mol->enviDefaultColor); eaSettings->setValue("HBondMaxDist",mol->hbdist()); eaSettings->value("HBondMaxAng",mol->hbangl()); eaSettings->endGroup(); delete eaSettings; //-------------------------------------- // } void EacDlg::kradChanged(double d){ eacGLW->mol->Kovalenz_Radien[psew->selection]=mol->Kovalenz_Radien[psew->selection]=(int)(d*100); mol->einstellung->beginGroup("Atoms"); mol->einstellung->beginWriteArray("CovaleceRadii",95); for (int i = 0; i < 95; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Radius", mol->Kovalenz_Radien[i]); } mol->einstellung->endArray(); mol->einstellung->endGroup(); mol->einstellung->sync(); update(); } void EacDlg::hbdistChanged(double){ mol->einstellung->beginGroup("Bonds"); mol->setHBondMaxDist(eacHBDist->value()); mol->einstellung->setValue("HBondMaxDist",eacHBDist->value()); mol->setHBondMaxAngl(eacHBAngl->value()); mol->einstellung->setValue("HBondMaxAng",eacHBAngl->value()); mol->einstellung->endGroup(); mol->einstellung->sync(); update(); } void EacDlg::updateHBElemnts(){ QStringList accst=accLE->text().simplified().split(",",skipEmptyParts); mol->theseAreAcceptors.clear(); for (int i=0; igetOZ(accst.at(i)); if (an>=0) mol->theseAreAcceptors.append(an); } QStringList donst=donLE->text().simplified().split(",",skipEmptyParts); mol->theseAreDonors.clear(); for (int i=0; igetOZ(donst.at(i)); if (an>=0) mol->theseAreDonors.append(an); } donst.clear(); for (int i=0; itheseAreDonors.size(); i++) donst.append(mol->pse(mol->theseAreDonors.at(i))); donLE->setText(donst.join(",")); accst.clear(); for (int i=0; itheseAreAcceptors.size(); i++) accst.append(mol->pse(mol->theseAreAcceptors.at(i))); accLE->setText(accst.join(",")); mol->einstellung->beginGroup("Bonds"); mol->einstellung->setValue("BondColor",mol->bondColor); mol->einstellung->setValue("BondStyle",mol->bondColorStyle); mol->einstellung->setValue("BondStrength",mol->bondStrength); mol->einstellung->setValue("enviBondColor",mol->enviBondColor); mol->einstellung->setValue("enviHBColor",mol->enviHBColor); mol->einstellung->setValue("enviDefaultColor",mol->enviDefaultColor); mol->einstellung->beginWriteArray("HBondDonors",mol->theseAreDonors.size()); for (int i = 0; i < mol->theseAreDonors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreDonors.at(i))); } mol->einstellung->endArray(); mol->einstellung->beginWriteArray("HBondAcceptors",mol->theseAreAcceptors.size()); for (int i = 0; i < mol->theseAreAcceptors.size(); ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Element",mol->pse(mol->theseAreAcceptors.at(i))); } mol->einstellung->endArray(); mol->einstellung->endGroup(); } void EacDlg::hbanglChanged(double){ mol->einstellung->beginGroup("Bonds"); mol->setHBondMaxDist(eacHBDist->value()); mol->einstellung->setValue("HBondMaxDist",eacHBDist->value()); mol->setHBondMaxAngl(eacHBAngl->value()); mol->einstellung->setValue("HBondMaxAng",eacHBAngl->value()); mol->einstellung->endGroup(); mol->einstellung->sync(); update(); } void EacDlg::radChanged(double d){ eacGLW->mol->arad[psew->selection] = mol->arad[psew->selection] = d; //eacGLW->xd[1].rad=d; mol->einstellung->beginGroup("Atoms"); mol->einstellung->beginWriteArray("BallRadii"); for (int i = 0; i < 109; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Radius",mol->arad[i]); } mol->einstellung->endArray(); mol->einstellung->endGroup(); mol->einstellung->sync(); update(); } EacDlg::EacDlg(Molecule *externMole){ //otm=NULL; mol=externMole; mol->loadSettings(); setWindowTitle("Edit Atom Parameters"); //mol->loadSettings(); eacGLW = new EacGLW(mol,this); connect(eacGLW,SIGNAL(colorchanged(QColor)),this,SLOT(colorchange(QColor))); eacGLW->proba=mol->proba; //eacGLW->m=em; eacGLO = new QGridLayout; //eacCB = new QComboBox; eacRAD = new QDoubleSpinBox(); eacKRAD = new QDoubleSpinBox(); eacHBDist = new QDoubleSpinBox(); eacHBAngl = new QDoubleSpinBox(); //QLabel *smbl =new QLabel("Element symbol"); QLabel *rad =new QLabel("Sphere radius"); QLabel *krad =new QLabel("Covalent radius"); QGroupBox *globalStuff = new QGroupBox("global style"); QVBoxLayout *glt= new QVBoxLayout(); eacProba = new QComboBox(this); eacProba->addItem("90 % Probability",90); eacProba->addItem("70 % Probability",70); eacProba->addItem("50 % Probability",50); eacProba->addItem("30 % Probability",30); eacProba->addItem("10 % Probability",10); eacProba->setCurrentIndex(2); switch (mol->proba){ case 10: eacProba->setCurrentIndex(4);break; case 30: eacProba->setCurrentIndex(3);break; case 50: eacProba->setCurrentIndex(2);break; case 70: eacProba->setCurrentIndex(1);break; case 90: eacProba->setCurrentIndex(0);break; } // printf("zwei %d \n",mol->proba); connect(eacProba,SIGNAL(currentIndexChanged(int)),this,SLOT(probaChanged(int))); QCheckBox *singleC =new QCheckBox("uni colored bonds"); singleC->setChecked(mol->bondColorStyle); unicolor(mol->bondColorStyle); connect(singleC,SIGNAL(toggled(bool)),this,SLOT(unicolor(bool))); impbut = new QPushButton("Import atom styles"); expbut = new QPushButton("Export atom styles"); connect(impbut,SIGNAL(pressed()),this,SLOT(importSettings())); connect(expbut,SIGNAL(pressed()),this,SLOT(exportSettings())); colorbut2 =new QPushButton("Bond Color"); colorbut2->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %2, stop: 1 %1);" "border: 0px" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(mol->bondColor.name()) .arg(mol->bondColor.darker(200).name()) .arg(mol->bondColor.lighter(200).name()) .arg((mol->bondColor.value()<90)?"#ffffff":"#000000")); connect(colorbut2,SIGNAL(pressed()),this,SLOT(colorDLG2())); colorbutEdf =new QPushButton("ENVI default color"); colorbutEdf->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %2, stop: 1 %1);" "border: 0px" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(mol->enviDefaultColor.name()) .arg(mol->enviDefaultColor.darker(200).name()) .arg(mol->enviDefaultColor.lighter(200).name()) .arg((mol->enviDefaultColor.value()<90)?"#ffffff":"#000000")); connect(colorbutEdf,SIGNAL(pressed()),this,SLOT(colorDLGenvidef())); colorbutEbo =new QPushButton("ENVI covalent color"); colorbutEbo->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %2, stop: 1 %1);" "border: 0px" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(mol->enviBondColor.name()) .arg(mol->enviBondColor.darker(200).name()) .arg(mol->enviBondColor.lighter(200).name()) .arg((mol->enviBondColor.value()<90)?"#ffffff":"#000000")); connect(colorbutEbo,SIGNAL(pressed()),this,SLOT(colorDLGenvibon())); colorbutEhb =new QPushButton("ENVI H-Bond color"); colorbutEhb->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %2, stop: 1 %1);" "border: 0px" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(mol->enviHBColor.name()) .arg(mol->enviHBColor.darker(200).name()) .arg(mol->enviHBColor.lighter(200).name()) .arg((mol->enviHBColor.value()<90)?"#ffffff":"#000000")); connect(colorbutEhb,SIGNAL(pressed()),this,SLOT(colorDLGenvihbo())); bondStrength = new QDoubleSpinBox(); bondStrength->setValue(mol->bondStrength); bondStrength->setDecimals(2); bondStrength->setSingleStep(0.01); bondStrength->setToolTip("Bond Strength"); connect(bondStrength,SIGNAL(valueChanged(double)),this,SLOT(strengthChanged(double)) ); glt->addWidget(eacProba); glt->addWidget(singleC); glt->addWidget(colorbut2); glt->addWidget(colorbutEdf); glt->addWidget(colorbutEbo); glt->addWidget(colorbutEhb); QHBoxLayout *glt2= new QHBoxLayout(); QHBoxLayout *glt5= new QHBoxLayout(); QHBoxLayout *glt6= new QHBoxLayout(); QHBoxLayout *glt7= new QHBoxLayout(); QHBoxLayout *glt8= new QHBoxLayout(); QStringList accsl; for (int i=0; itheseAreAcceptors.size(); i++) accsl.append(mol->pse(mol->theseAreAcceptors.at(i))); accLE = new QLineEdit(accsl.join(",")); QLabel *accla = new QLabel("H-Bond Acceptor Elements"); glt7->addWidget(accLE); glt7->addWidget(accla); QStringList donsl; for (int i=0; itheseAreDonors.size(); i++) donsl.append(mol->pse(mol->theseAreDonors.at(i))); donLE = new QLineEdit(donsl.join(",")); QLabel *donla = new QLabel("H-Bond Donor Elements "); glt8->addWidget(donLE); glt8->addWidget(donla); connect(accLE,SIGNAL(editingFinished()),this,SLOT(updateHBElemnts())); glt2->addWidget(bondStrength); QLabel *bsl = new QLabel("Bond strength"); QLabel *lodl = new QLabel("Level of detail"); QLabel *qradl = new QLabel("QPeak-size"); glt2->addWidget(bsl); lodSpinBox = new QSpinBox(); lodSpinBox->setValue(mol->LOD); lodSpinBox->setMinimum(2); lodSpinBox->setMaximum(15); connect(lodSpinBox,SIGNAL(valueChanged(int)),this,SLOT(lodChanged(int))); QHBoxLayout *glt3= new QHBoxLayout(); glt3->addWidget(lodSpinBox); glt3->addWidget(lodl); glt6->addWidget(eacHBDist); QLabel *hbdl = new QLabel("Max H-Acceptor Distance"); glt6->addWidget(hbdl); QLabel *hbal = new QLabel("Min H-Bond Angle"); glt5->addWidget(eacHBAngl); glt5->addWidget(hbal); QDoubleSpinBox* qPeakSizeSBx = new QDoubleSpinBox(); qPeakSizeSBx->setValue(mol->qPeakRad); qPeakSizeSBx->setDecimals(3); qPeakSizeSBx->setMinimum(0.005); qPeakSizeSBx->setMaximum(0.5); qPeakSizeSBx->setSingleStep(0.003); qPeakSizeSBx->setToolTip("QPeak-size"); connect(qPeakSizeSBx,SIGNAL(valueChanged(double)),this,SLOT(QPeakRadChanged(double)) ); QHBoxLayout *glt4= new QHBoxLayout(); glt4->addWidget(qPeakSizeSBx); glt4->addWidget(qradl); glt->addLayout(glt2); glt->addLayout(glt3); glt->addLayout(glt4); glt->addLayout(glt5); glt->addLayout(glt6); glt->addLayout(glt7); glt->addLayout(glt8); shaderUse = new QCheckBox("Use GLSL shader for atoms"); if (mol->g_program&&mol->shaders_work){ shaderUse->setChecked(mol->useShaders); connect(shaderUse ,SIGNAL(toggled(bool)),this,SLOT(checkShader(bool))); }else{ mol->useShaders=false; shaderUse->setChecked(mol->useShaders); //shaderUse->setDisabled(true); connect(shaderUse ,SIGNAL(toggled(bool)),this,SLOT(checkShader(bool))); } glt->addWidget(shaderUse); globalStuff->setLayout(glt); walbx = new QCheckBox("Draw intersecting planes"); //walbx->setTristate(); rinbx = new QCheckBox("Draw principal ellipses (check again for black or white)"); rinbx->setTristate(); sphbx = new QCheckBox("Draw ellipsoid surface"); sldbx = new QCheckBox("Solid closed ellipsoid"); noadp = new QCheckBox("No ADP"); metalic = new QCheckBox("Dashed Bonds to others"); nlabx = new QCheckBox("No label!"); metalic->setCheckState ( Qt::Unchecked); walbx->setCheckState ( Qt::Checked); rinbx->setCheckState ( Qt::Checked); rinbx->setWhatsThis("If this check box is half selected white outer lines will be drawn around the ellipsoid which looks nice when the atom has a dark color.
If this is fully selected black outer lines will be drawn around the ellipsoid."); sphbx->setCheckState ( Qt::Checked); sldbx->setCheckState ( Qt::Unchecked); nlabx->setCheckState ( Qt::Unchecked); noadp->setCheckState ( Qt::Unchecked); psew = new PSEWidget(); connect(eacGLW,SIGNAL(colorchanged(QColor)),psew,SLOT(colorchange(QColor))); /* QDialogButtonBox *buttonBox = new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel); connect(buttonBox, SIGNAL(accepted()), this, SLOT(accept())); connect(buttonBox, SIGNAL(rejected()), this, SLOT(reject()));*/ connect(noadp,SIGNAL(toggled(bool)),this,SLOT(woADP(bool))); QPushButton *multi = new QPushButton("Style multiple Elements"); colorbut =new QPushButton("Atom Color"); colorbut->setStyleSheet(QString( "QPushButton {" "border: 1px solid #000000;" "border-radius: 9px;" "color: %4;" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %1, stop: 0.5 %3, stop: 1 %2);" "}" "QPushButton:hover {" "background-color: qlineargradient(x1: 0, y1: 0, x2: 0, y2: 1, stop: 0 %2, stop: 0.5 %1, stop: 1 %2);" "}" "QPushButton:flat {" " border: none; /* no border for a flat push button */" "}" ) .arg(mol->AtomColor[0].name()) .arg(mol->AtomColor[0].darker(200).name()) .arg(mol->AtomColor[0].lighter(200).name()) .arg((mol->AtomColor[0].value()<90)?"#ffffff":"#000000")); eacKRAD->setValue(eacGLW->mol->Kovalenz_Radien[0]/100.0); eacKRAD->setDecimals(2); eacKRAD->setSingleStep(0.01); eacRAD->setValue(eacGLW->mol->arad[0]); eacRAD->setDecimals(2); eacRAD->setSingleStep(0.01); connect(eacKRAD,SIGNAL(valueChanged(double)),this,SLOT(kradChanged(double)) ); connect(eacRAD,SIGNAL(valueChanged(double)),this,SLOT(radChanged(double)) ); eacHBDist->setValue(eacGLW->mol->hbdist()); eacHBDist->setDecimals(2); eacHBDist->setSingleStep(0.01); eacHBAngl->setMaximum(180.0); eacHBAngl->setMinimum(0.0); eacHBAngl->setValue(eacGLW->mol->hbangl()); eacHBAngl->setDecimals(1); eacHBAngl->setSingleStep(0.1); connect(eacHBDist,SIGNAL(valueChanged(double)),this,SLOT(hbdistChanged(double)) ); connect(eacHBAngl,SIGNAL(valueChanged(double)),this,SLOT(hbanglChanged(double)) ); eacGLO->addWidget(eacGLW,0,0,6,6); eacGLO->addWidget(globalStuff,0,6,1,3); //eacGLO->addWidget(smbl,1,7); eacGLO->addWidget(rad,3,7); eacGLO->addWidget(krad,4,7); //eacGLO->addWidget(eacCB,1,6); eacGLO->addWidget(eacRAD,3,6); eacGLO->addWidget(eacKRAD,4,6); eacGLO->addWidget(colorbut,2,6,1,3); eacGLO->addWidget(nlabx,5,6); eacGLO->addWidget(multi,4,8); eacGLO->addWidget(expbut,7,8); eacGLO->addWidget(impbut,7,7); eacGLO->addWidget(walbx,6,0); eacGLO->addWidget(rinbx,6,2); eacGLO->addWidget(sphbx,6,4); eacGLO->addWidget(sldbx,6,6); eacGLO->addWidget(noadp,6,7); eacGLO->addWidget(metalic,6,8); //eacGLO->addWidget(buttonBox,7,0,1,8); eacGLO->addWidget(psew,1,6,1,3); setLayout(eacGLO); connect(multi,SIGNAL(pressed()),this , SLOT(doMulti())); connect(colorbut,SIGNAL(pressed()),eacGLW,SLOT(colorDLG())); connect(psew,SIGNAL(pseSelected(int)), eacGLW, SLOT(changeAtom(int))); connect(psew,SIGNAL(pseSelected(int)), this, SLOT(updateLEs(int))); updateLEs(0); connect(walbx,SIGNAL(stateChanged(int)),eacGLW,SLOT(wallA(int))); connect(nlabx,SIGNAL(stateChanged(int)),eacGLW,SLOT(nolaA(int))); connect(walbx,SIGNAL(stateChanged(int)),this,SLOT(checkSolid())); connect(rinbx,SIGNAL(stateChanged(int)),eacGLW,SLOT(ringA(int))); connect(sphbx,SIGNAL(stateChanged(int)),eacGLW,SLOT(spheA(int))); connect(sphbx,SIGNAL(stateChanged(int)),this,SLOT(checkBall())); connect(sldbx,SIGNAL(stateChanged(int)),eacGLW,SLOT(soldA(int))); connect(sldbx,SIGNAL(stateChanged(int)),this,SLOT(checkWall())); connect(metalic,SIGNAL(stateChanged(int)),eacGLW,SLOT(metalA(int))); eacGLW->setMSAA(true); } void EacDlg::doMulti(){ MultiStyle *m = new MultiStyle(mol); if (m->exec()==QDialog::Accepted){ int stt=0; if (m->sphbx->checkState())stt|=ATOM_STYLE_SPHERE; if (m->rinbx->checkState())stt|=ATOM_STYLE_RINGS; if (m->rinbx->checkState()==Qt::PartiallyChecked)stt|=ATOM_STYLE_WHITERING; if (m->walbx->checkState())stt|=ATOM_STYLE_WALLS; if (m->walbx->checkState()==Qt::PartiallyChecked)stt|=ATOM_STYLE_PLAID; if (m->sldbx->checkState())stt|=ATOM_STYLE_SOLID; if (m->metalic->checkState())stt|=ATOM_STYLE_METAL; int mi=qMin(m->start->currentIndex(),m->end->currentIndex()), ma=qMax(m->start->currentIndex(),m->end->currentIndex()); for (int i=mi;i<=ma;i++){ mol->AtomStyle[i]=stt; } } } MultiStyle::MultiStyle(Molecule *externMole){ mol=externMole; setWindowTitle("Multiple Elements Styler"); start = new QComboBox(); end = new QComboBox(); start->addItems(mol->thepse()); start->setCurrentIndex(2); end->addItems(mol->thepse()); end->setCurrentIndex(93); QLabel *staL =new QLabel("From: "); QLabel *endL =new QLabel("To: "); walbx = new QCheckBox("Draw intersecting planes"); //walbx->setTristate(); rinbx = new QCheckBox("Draw principal ellipses"); rinbx->setTristate(); sphbx = new QCheckBox("Draw ellipsoid surface"); sldbx = new QCheckBox("Solid ellipsoid"); metalic = new QCheckBox("Dashed Bonds to others"); metalic->setCheckState ( Qt::Unchecked); walbx->setCheckState ( Qt::Checked); rinbx->setCheckState ( Qt::Checked); sphbx->setCheckState ( Qt::Checked); sldbx->setCheckState ( Qt::Unchecked); QGridLayout *eacGLO = new QGridLayout; eacGLO->addWidget(staL,0,0,1,1,Qt::AlignRight); eacGLO->addWidget(endL,0,2,1,1,Qt::AlignRight); eacGLO->addWidget(start,0,1); eacGLO->addWidget(end,0,3); eacGLO->addWidget(walbx,1,0); eacGLO->addWidget(rinbx,1,1); eacGLO->addWidget(sphbx,1,2); eacGLO->addWidget(sldbx,1,3); eacGLO->addWidget(metalic,1,4); connect(walbx,SIGNAL(stateChanged(int)),this,SLOT(checkSolid())); connect(sphbx,SIGNAL(stateChanged(int)),this,SLOT(checkBall())); connect(sldbx,SIGNAL(stateChanged(int)),this,SLOT(checkWall())); QDialogButtonBox *buttonBox = new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel); connect(buttonBox, SIGNAL(accepted()), this, SLOT(accept())); connect(buttonBox, SIGNAL(rejected()), this, SLOT(reject())); eacGLO->addWidget(buttonBox,2,0,1,5); // eacGLO->addWidget(,1,); setLayout(eacGLO); } void MultiStyle::checkWall(){ if (sldbx->checkState()&&(walbx->checkState()))walbx->setCheckState(Qt::Unchecked); } void MultiStyle::checkSolid(){ if (sldbx->checkState()&&(walbx->checkState()))sldbx->setCheckState(Qt::Unchecked); } void MultiStyle::checkBall(){ if (sphbx->checkState())sldbx->setEnabled(true); else sldbx->setEnabled(false); } void EacDlg::reject(){ eacGLW->timer->stop(); /* int i=eacGLW->xd.at(0).an; // extern molekul mol; mol->arad[i]=eacGLW->mol->arad[i]=eacRAD->text().toDouble(); int stt=0; if (sphbx->checkState())stt|=ATOM_STYLE_SPHERE; if (rinbx->checkState())stt|=ATOM_STYLE_RINGS; if (rinbx->checkState()==Qt::PartiallyChecked)stt|=ATOM_STYLE_WHITERING; if (walbx->checkState())stt|=ATOM_STYLE_WALLS; if (walbx->checkState()==Qt::PartiallyChecked)stt|=ATOM_STYLE_PLAID; if (sldbx->checkState())stt|=ATOM_STYLE_SOLID; if (nlabx->checkState())stt|=ATOM_STYLE_NOLABEL; if (noadp->checkState())stt|=ATOM_STYLE_NOADP; if (metalic->checkState())stt|=ATOM_STYLE_METAL; mol->AtomStyle[i]=eacGLW->mol->AtomStyle[i]=stt; mol->Kovalenz_Radien[i]=eacGLW->mol->Kovalenz_Radien[i]=(int)(eacKRAD->text().toDouble()*100);*/ mol->einstellung->beginGroup("Atoms"); mol->einstellung->beginWriteArray("AtomStyles",107); for (int i = 0; i < 107; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Style", eacGLW->mol->AtomStyle[i]); } mol->einstellung->endArray(); mol->einstellung->endGroup(); mol->pmin=eacGLW->exmin; mol->pmax=eacGLW->exmax; psew->esm->disconnect(); delete psew->esm; psew->disconnect(); eacGLW->disconnect(); this->disconnect(); mol->g_Program->release(); mol->g_Program->deleteLater(); mol->g_Program=eacGLW->saveProgram; delete eacGLW; done(QDialog::Rejected); } void EacDlg::accept(){ eacGLW->timer->stop(); int i=eacGLW->xd.at(0).an; // extern molekul mol; mol->arad[i]=eacGLW->mol->arad[i]=eacRAD->text().toDouble(); int stt=0; if (sphbx->checkState())stt|=ATOM_STYLE_SPHERE; if (rinbx->checkState())stt|=ATOM_STYLE_RINGS; if (rinbx->checkState()==Qt::PartiallyChecked)stt|=ATOM_STYLE_WHITERING; if (walbx->checkState())stt|=ATOM_STYLE_WALLS; if (walbx->checkState()==Qt::PartiallyChecked)stt|=ATOM_STYLE_PLAID; if (sldbx->checkState())stt|=ATOM_STYLE_SOLID; if (nlabx->checkState())stt|=ATOM_STYLE_NOLABEL; if (noadp->checkState())stt|=ATOM_STYLE_NOADP; mol->AtomStyle[i]=eacGLW->mol->AtomStyle[i]=stt; mol->Kovalenz_Radien[i]=eacGLW->mol->Kovalenz_Radien[i]=(int)(eacKRAD->text().toDouble()*100); mol->einstellung->beginGroup("Atoms"); mol->einstellung->beginWriteArray("AtomStyles",107); for (int i = 0; i < 107; ++i) { mol->einstellung->setArrayIndex(i); mol->einstellung->setValue("Style", eacGLW->mol->AtomStyle[i]); } mol->einstellung->endArray(); mol->einstellung->endGroup(); psew->esm->disconnect(); delete psew->esm; psew->disconnect(); eacGLW->disconnect(); this->disconnect(); mol->g_Program->release(); mol->g_Program->deleteLater(); mol->g_Program=eacGLW->saveProgram; done(QDialog::Accepted); }