// Get the current particle data from main form, register
// it using a local copy, and prepare a list of particle
// types; this function is called each time the board is launched
void PolymerBoard::setData()
{
// Get a list of particles that are currently rendered
AggregateData *ad = mainForm->getAggregateData();
propertyBox->setPropertyInformation(ad->propertiesInformation);
// Get the current settings and register
// it using a local particle data structure
thisPd = mainForm->getParticleData();
// Make entries in the combo box -- use only particle
// types that are really needed; otherwise the list
// gets too long
if (atomCob) {
atomCob->clear();
for (int i=0;i<(*thisPd).numberOfParticleTypes;i++) {
// Check: is this particle type really needed?
for (int j=0;j<(*ad).numberOfParticles;j++) {
if (typeCmp( (char *)&(*ad).particles[j].type, (char *)&(*thisPd).type[i])) {
// Add the item to the list
atomCob->addItem( QString( (char *)&(*thisPd).type[i]));
break;
}
}
}
atomCob->setMinimumSize( atomCob->sizeHint() );
}
// Sort the entries alphabetically, at least approximately
for (int i=0;i<(*thisPd).numberOfParticleTypes;i++) {
for (int j=0;j<atomCob->count()-1;j++) {
if (QString::compare(atomCob->itemText(j), atomCob->itemText(j+1)) > 0) {
tag tmp;
typeCopy( qPrintable(atomCob->itemText(j+1)), (char *)&tmp );
atomCob->insertItem(j, QString( (char *)&tmp));
atomCob->removeItem(j+2);
}
}
}
// Set the first particle type as the current type
if ((*ad).numberOfParticles > 0) {
thisPolymerAtomIndex = 0;
this->setPolymerAtom();
}
else {
thisPolymerAtomIndex = -1;
}
}
// Set a default value
void setColorAndDefaults( particleData * pd, char * buffer, int index )
{
int i;
char type[3];
float red, green, blue;
char * ptr;
// This is an ugly hack... extract the data out of
// the string
type[0] = buffer[0];
type[1] = buffer[1];
type[2] = 0;
ptr = strstr( buffer, "." );
i=0;
while (buffer+i<ptr-1) {
buffer[i]=' ';
i++;
}
red = (float)atof(buffer);
*ptr = ' ';
ptr = strstr( buffer, "." );
i=0;
while (buffer+i<ptr-1) {
buffer[i]=' ';
i++;
}
green = (float)atof(buffer);
*ptr = ' ';
ptr = strstr( buffer, "." );
i=0;
while (buffer+i<ptr-1) {
buffer[i]=' ';
i++;
}
blue = (float)atof(buffer);
// Now add the entry
if (index < ATOMS_MAX-1) {
// Update the number of particle entries
(*pd).numberOfParticleTypes = index+1;
// Set type string
typeCopy( type, (char *)&(*pd).type[index] );
// Set the default particle color
(*pd).particleColors[index].red = red;
(*pd).particleColors[index].green = green;
(*pd).particleColors[index].blue = blue;
// Use defaults for the color ramp: light blue for the minimum,
// orange for the maximum
(*pd).particleColors[index].redMin = 0.0;
(*pd).particleColors[index].greenMin = 0.5;
(*pd).particleColors[index].blueMin = 1.0;
(*pd).particleColors[index].redMax = 1.0;
(*pd).particleColors[index].greenMax = 0.3;
(*pd).particleColors[index].blueMax = 0.0;
// Use defaults for the second and third type color
(*pd).particleColors[index].redTwo = 1.0;
(*pd).particleColors[index].greenTwo = 1.0;
(*pd).particleColors[index].blueTwo = 0.0;
(*pd).particleColors[index].redThree = 0.0;
(*pd).particleColors[index].greenThree = 1.0;
(*pd).particleColors[index].blueThree = 0.0;
// Use defaults for the remaining settings
(*pd).showParticle[index] = TRUE;
(*pd).showTrack[index] = TRUE;
(*pd).colorCrit[index] = TYPE;
(*pd).colorCritPos[index] = XPOS;
(*pd).colorCritProp[index] = PROP1;
(*pd).colorCritCodeRed[index] = PROP1;
(*pd).colorCritCodeGreen[index] = PROP2;
(*pd).colorCritCodeBlue[index] = PROP3;
(*pd).relSize[index] = REGULAR;
(*pd).line[index].fThickness = THIN;
(*pd).line[index].fEmission = 0;
(*pd).line[index].typeColorNumber = 1;
(*pd).line[index].fAntiAlias = TRUE;
// Assume zero bonding as default
(*pd).particleBonds[index].numberOfNeighborBonds = 0;
for (i=0;i<BONDS_MAX;i++) {
(*pd).particleBonds[index].bShowBond[i] = FALSE;
(*pd).particleBonds[index].bColor[i] = RED;
(*pd).particleBonds[index].bThickness[i] = LINE;
(*pd).particleBonds[index].bEmission[i] = 0.0;
(*pd).particleBonds[index].bMinLength[i] = (float)BOND_MINLENGTH;
(*pd).particleBonds[index].bMaxLength[i] = (float)BOND_MAXLENGTH;
(*pd).particleBonds[index].bAntiAlias[i] = TRUE;
(*pd).particleBonds[index].bSeqBond[i] = FALSE;
}
}
else {
printf("The maximum number of particle type entries (%d) is exceeded -- recompile\n", ATOMS_MAX);
}
return;
}
// Set the pore under consideration: adjust the toggle switch
void PoreBoard::setPore( void )
{
tag thisPore;
thisPoreIndex = -1;
// Find out what combination of particles is set
typeCopy( (const char *)poreCob->currentText(), (char *)&thisPore );
for (int i=0;i<(*thisPd).numberOfParticleTypes;i++) {
if (typeCmp( (char *)&(*thisPd).type[i], (char *)&thisPore ) == TRUE) {
// Found the correct entry
thisPoreIndex = i;
// Adjust the color board
this->setColors();
// Adjust the toggles
bool thisShowParticle = (*thisPd).showParticle[thisPoreIndex];
showPoreCb->setChecked( thisShowParticle);
switch( thisShowParticle) {
case TRUE:
if (thisPoreIndex >= 0) {
modeL->setDisabled( FALSE );
colorMode->setDisabled( FALSE );
}
else {
modeL->setDisabled( TRUE );
colorMode->setDisabled( TRUE );
}
break;
case FALSE:
sizeBox->setDisabled( TRUE );
modeL->setDisabled( TRUE );
colorMode->setDisabled( TRUE );
break;
}
// Adjust the toggles
if (poreRenderStyle != PDOT && poreRenderStyle != PLINE && thisShowParticle) {
sizeBox->setDisabled( FALSE );
}
else {
sizeBox->setDisabled( TRUE );
}
// Adjust size settings
sizeBox->setParticle( thisPd, thisPoreIndex );
colorCriterion colorCrit = (*thisPd).colorCrit[thisPoreIndex];
switch (colorCrit) {
case TYPE:
this->buildLayout( TYPE );
colorMode0->setChecked( TRUE );
colorButton->setDisabled( FALSE );
break;
case POSITION:
this->buildLayout( POSITION );
colorMode1->setChecked( TRUE );
colorButton->setDisabled( FALSE );
break;
case PROPERTY:
this->buildLayout( PROPERTY );
colorMode2->setChecked( TRUE );
colorButton->setDisabled( FALSE );
break;
case COLORCODE:
this->buildLayout( COLORCODE );
colorMode3->setChecked( TRUE );
colorButton->setDisabled( TRUE );
colorLabel0->switchOff();
colorLabel1->switchOff();
colorLabel2->switchOff();
colorLabel3->switchOff();
colorLabel4->switchOff();
colorLabel5->switchOff();
break;
}
positionBox->setParticle( thisPd, thisPoreIndex );
propertyBox->setParticle( thisPd, thisPoreIndex );
codeBox->setParticle( thisPd, thisPoreIndex );
typeColorNumberBox->setParticle( thisPd, thisPoreIndex );
lineTypeBox->setParticle( thisPd, thisPoreIndex );
}
}
}
// Get the current particle data from main form, register
// it using a local copy, and prepare a list of particle
// types; this function is called each time the board is launched
void PoreBoard::setData( void )
{
aggregateData * ad = NULL;
tag tmp;
if (mainForm) {
// Get the current switch settings and register
// it using a local particle data structure
thisPd = mainForm->getParticleData();
// Get a list of particles that are currently rendered
ad = mainForm->getAggregateData();
// Make entries in the combo box -- use only particle
// types that are really needed; otherwise the list
// gets too long
int item = 0;
if (poreCob) {
poreCob->clear();
for (int i=0;i<(*thisPd).numberOfParticleTypes;i++) {
// Check: is this particle type really needed?
bool needed = FALSE;
for (int j=0;j<(*ad).numberOfParticles;j++) {
if (typeCmp( (char *)&(*ad).particles[j].type, (char *)&(*thisPd).type[i]) == TRUE) {
// Yes it is needed: set a flag
needed = TRUE;
break;
}
}
// Add the item to the list
if (needed) {
poreCob->insertItem( QString( (char *)&(*thisPd).type[i]), item );
item++;
}
}
poreCob->setMinimumSize( poreCob->sizeHint() );
}
}
// Sort the entries alphabetically, at least approximately
for (int i=0;i<(*thisPd).numberOfParticleTypes;i++) {
for (int j=0;j<poreCob->count()-1;j++) {
if (QString::compare(poreCob->text(j), poreCob->text(j+1)) > 0) {
typeCopy( (const char *)poreCob->text(j+1), (char *)&tmp );
poreCob->insertItem( QString( (char *)&tmp), j);
poreCob->removeItem(j+2);
}
}
}
// Set the first pore as the current pore
if ((*ad).numberOfParticles > 0) {
thisPoreIndex = 0;
this->setPore();
}
else {
thisPoreIndex = -1;
}
}
// Set the spin under consideration: adjust the toggle switch
void SpinBoard::setSpin()
{
tag thisSpin;
thisSpinIndex = -1;
// Find out what combination of particles is set
typeCopy( qPrintable(spinCob->currentText()), (char *)&thisSpin );
for (int i=0;i<(*thisPd).numberOfParticleTypes;i++) {
if (typeCmp( (char *)&(*thisPd).type[i], (char *)&thisSpin )) {
// Found the correct entry
thisSpinIndex = i;
// Adjust the color board
this->setColors();
// Adjust the toggles
bool thisShowParticle = (*thisPd).showParticle[thisSpinIndex];
showSpinCb->setChecked( thisShowParticle);
if(thisShowParticle){
modeL->setDisabled(thisSpinIndex >= 0 ? false : true );
colorMode->setDisabled(thisSpinIndex >= 0 ? false : true );
} else {
sizeBox->setDisabled(true);
modeL->setDisabled(true);
colorMode->setDisabled(true);
}
// Adjust the toggles
if (spinRenderStyle != SDOT && spinRenderStyle != SLINE && thisShowParticle) {
sizeBox->setDisabled(false);
} else {
sizeBox->setDisabled(true);
}
// Adjust size settings
sizeBox->setParticle( thisPd, thisSpinIndex );
colorCriterion colorCrit = (*thisPd).colorCrit[thisSpinIndex];
switch (colorCrit) {
case TYPE:
this->buildLayout( TYPE );
colorMode0->setChecked(true);
colorButton->setDisabled(false);
break;
case POSITION:
this->buildLayout( POSITION );
colorMode1->setChecked(true);
colorButton->setDisabled(false);
break;
case PROPERTY:
this->buildLayout( PROPERTY );
colorMode2->setChecked(true);
colorButton->setDisabled(false);
break;
case COLORCODE:
this->buildLayout( COLORCODE );
colorMode3->setChecked(true);
colorButton->setDisabled(true);
colorLabel0->switchOff();
colorLabel1->switchOff();
colorLabel2->switchOff();
colorLabel3->switchOff();
colorLabel4->switchOff();
colorLabel5->switchOff();
break;
}
positionBox->setParticle( thisPd, thisSpinIndex );
propertyBox->setParticle( thisPd, thisSpinIndex );
codeBox->setParticle( thisPd, thisSpinIndex );
lineTypeBox->setParticle( thisPd, thisSpinIndex );
}
}
}
