/*
* ResidueConnect
*
* Author: Christian Schafmeister (1991)
*
* Connect two residues together at the connection points
* specified
*
* Arguments:
* rResA - First Residue
* iConnectA - The connection point on the first Residue
* rResB - Second Residue
* iConnectB - The connection point on the second Residue
*/
void
ResidueConnect( RESIDUE rResA, int iConnectA, RESIDUE rResB, int iConnectB )
{
if ( !bResidueConnectUsed(rResA,iConnectA) )
DFATAL( ("Connection %d is not used", iConnectA ) );
if ( !bResidueConnectUsed(rResB,iConnectB) )
DFATAL( ("Connection %d is not used", iConnectB ) );
AtomBondTo( rResA->aaConnect[iConnectA],
rResB->aaConnect[iConnectB] );
}
/*
* zuePXAUEUnitEditorForSubWidget
*
* Author: Christian Schafmeister (1991)
*
* Return a pointer to the UnitEditor field in the
* collection of UnitEditors for the particular
* Widget.
*
* The caller can provide ANY
*/
static UNITEDITORt *
zuePXAUEUnitEditorForSubWidget( Widget wSub )
{
int i;
UNITEDITORt *uePCur;
Widget wTop;
/* First find the TOP Widget for the UNITEDITOR */
/* Do this by climbing up the Widget hierarchy */
/* until we find a Widget of the proper class */
wTop = wSub;
while ( wTop != NULL ) {
if ( XtClass(wTop) == UNITEDITORCLASS ) break;
wTop = XtParent(wTop);
}
/* Now find the UNITEDITOR that is associated with */
/* the TOP Widget */
uePCur = PVAI(SvaEditors,UNITEDITORt,0);
for ( i=0; i<iVarArrayElementCount(SvaEditors); i++, uePCur++ ) {
if ( uePCur->wTop == wTop )
return(uePCur);
}
DFATAL(( "Could not find a UnitEditor" ));
return(NULL); /* for lint */
}
/*
* llListLoop
*
* Author: Christian Schafmeister (1991)
*
* Prepare the list to be looped over.
* Calls to ListNext will return the next object in the list.
*/
LISTLOOP
llListLoop( LIST lList )
{
if ( lList == NULL )
DFATAL(( "llListLoop called with NULL list\n" ));
return(lList->nPFirstNode);
}
/*
* zcPXABPTVerifyElement
*
* Verify the element to make sure that it is acceptable.
* If it is then return NULL, otherwise return a message
* describing the error.
*/
static char *
zcPXABPTVerifyElement( TABLE tTable, int iCol, int iRow, char *cPData )
{
double dValue;
switch ( iCol ) {
case TYPE1C:
if ( strlen( cPData ) == 0 ) {
return("Type1 must have name.");
} else if ( !isalpha(*cPData) ) {
return("First character must be alphabetic.");
} else if ( strlen(cPData)>MAXTYPELEN-1 ) {
sprintf( SsError,
"Type1 name cannot be longer than %d characters.",
MAXTYPELEN-1 );
return(SsError);
}
break;
case TYPE2C:
if ( strlen( cPData ) == 0 ) {
return("Type2 must have name.");
} else if ( !isalpha(*cPData) ) {
return("First character must be alphabetic.");
} else if ( strlen(cPData)>MAXTYPELEN-1 ) {
sprintf( SsError,
"Type2 name cannot be longer than %d characters.",
MAXTYPELEN-1 );
return(SsError);
}
break;
case KBC:
if ( !bStringToDouble( cPData, &dValue ) ) {
return("Invalid character in Kb field.");
}
break;
case R0C:
if ( !bStringToDouble( cPData, &dValue ) ) {
return("Invalid character in R0 field.");
}
break;
case DESCC:
if ( strlen(cPData)>DESCLEN-1 ) {
sprintf( SsError, "%s %d characters.",
"Parameter Description cannot be longer than",
DESCLEN-1 );
return(SsError);
}
break;
default:
DFATAL(("Unexpected column in zcPXABPTVerifyElement: %d",
iCol ));
}
return(NULL);
}
/*
* zXAHPTAcceptRow
*
*/
static void
zXAHPTAcceptRow( TABLE tTable, int iRow, STRING col[] )
{
double dA, dB;
HBONDPARMTABLEt *hptPCur;
PARMSET psParmSet;
hptPCur = (HBONDPARMTABLEt*)PXATClientPointer(tTable);
psParmSet = hptPCur->psParmSet;
/*
* convert the numeric fields
*/
bStringToDouble( col[2], &dA );
bStringToDouble( col[3], &dB );
/*
* add or update row
*/
if ( iRow > iParmSetTotalHBondParms( psParmSet ) )
DFATAL(( "programming err 1 in zXAHPTAcceptRow\n" ));
if ( iRow == iParmSetTotalHBondParms( psParmSet ) ) {
/*
* need to add row to table
*/
MESSAGE(( "Adding hbond parameter %s-%s.\n", col[0], col[1] ));
if ( iRow != iParmSetAddHBond( psParmSet, col[0], col[1],
dA, dB, col[4] ) )
DFATAL(( "programming err 2 in zXABHPTAcceptRow\n" ));
} else {
/*
* update row in place
*/
ParmSetUpdateHBond( psParmSet, iRow, col[0], col[1],
&dA, &dB, col[4] );
}
}
/*
* zXABPTAcceptRow
*
* Accept/update table. Caller must check row 1st.
*/
static void
zXABPTAcceptRow( TABLE tTable, int iRow, STRING col[])
{
double dKb, dR0;
PARMSET psParmSet;
BONDPARMTABLEt *bptPCur;
bptPCur = (BONDPARMTABLEt*)PXATClientPointer(tTable);
psParmSet = bptPCur->psParmSet;
/*
* convert the numeric fields
*/
bStringToDouble( col[2], &dKb);
bStringToDouble( col[3], &dR0);
/*
* add or update row
*/
if ( iRow > iParmSetTotalBondParms( psParmSet ) )
DFATAL(( "programming err 1 in zXABPTAcceptRow\n" ));
if ( iRow == iParmSetTotalBondParms( psParmSet ) ) {
/*
* need to add row to table
*/
VP0(( "Adding bond parameter %s-%s.\n", col[0], col[1] ));
if ( iRow != iParmSetAddBond( psParmSet, col[0], col[1],
dKb, dR0, col[4] ) )
DFATAL(( "programming err 2 in zXABPTAcceptRow\n" ));
} else {
/*
* update row in place
*/
ParmSetUpdateBond( psParmSet, iRow, col[0], col[1], &dKb, &dR0, col[4]);
}
}
/*
* zcPXABPTGetElement
*
* Get the values for the elements of the TABLE from the
* particular Bond Parmeter Entry.
*/
static char *
zcPXABPTGetElement( TABLE tTable, int iX, int iY )
{
#define DBLFMT "%1.4lf"
BONDPARMTABLEt* bptPCur;
char sType1[MAXTYPELEN];
char sType2[MAXTYPELEN];
double dKb, dR0;
char sDesc[DESCLEN];
bptPCur = (BONDPARMTABLEt*)PXATClientPointer(tTable);
ParmSetBond( bptPCur->psParmSet, iY , sType1, sType2, &dKb, &dR0, sDesc);
switch ( iX ) {
case TYPE1C:
strcpy( SsBuffer, sType1 );
return( SsBuffer );
break;
case TYPE2C:
strcpy( SsBuffer, sType2 );
return( SsBuffer );
break;
case KBC:
sprintf( SsBuffer, DBLFMT, dKb);
return(SsBuffer);
break;
case R0C:
sprintf( SsBuffer, DBLFMT, dR0);
return(SsBuffer);
break;
case DESCC:
strcpy( SsBuffer, sDesc );
return( SsBuffer );
break;
default:
DFATAL(("Unexpected iX in zcPXABPTGetElement: %d", iX));
}
return(NULL); /* for lint */
}
/*
* XAUESetDrawingElement
*
* Author: Christian Schafmeister (1991)
*/
XtCallbackProc
XAUESetDrawingElement( Widget wCur, caddr_t PArg, caddr_t PAppData )
{
int iElement;
Widget wTank;
PushCurrentPrintSink(ziXAUEPrintSink(wCur));
DisplayerAccumulateUpdates();
wTank = zwXAUETank( wCur );
iElement = iElementNumber(PArg);
if ( iElement == NOELEMENT ) {
DFATAL(( "ACTION: Illegal element in XAUESetDrawingElement: %s",
PArg ));
} else {
TankSetDrawingElement((TANK) wTank, iElement );
MESSAGE(( "Set current drawing element to: %s\n", PArg ));
}
DisplayerReleaseUpdates();
PopCurrentPrintSink();
return NULL;
}
/*
* zcPXAHPTGetElement
*
* Get the values for the elements of the TABLE from the
* particular Atom Parmeter Entry.
*/
static char *
zcPXAHPTGetElement( TABLE tTable, int iX, int iY )
{
#define DBLFMT "%1.4lf"
HBONDPARMTABLEt *hptPCur;
PARMSET psParmSet;
char sType1[MAXTYPELEN], sType2[MAXTYPELEN];
double dA, dB;
char sDesc[DESCLEN];
hptPCur = (HBONDPARMTABLEt*)PXATClientPointer(tTable);
psParmSet = hptPCur->psParmSet;
ParmSetHBond( psParmSet, iY, sType1, sType2, &dA, &dB, sDesc );
switch ( iX ) {
case TYPE1C:
strcpy( SsBuffer , sType1 );
break;
case TYPE2C:
strcpy( SsBuffer , sType2 );
break;
case AC:
sprintf( SsBuffer, DBLFMT, dA);
break;
case BC:
sprintf( SsBuffer, DBLFMT, dB);
break;
case DESCC:
strcpy( SsBuffer , sDesc );
break;
default:
DFATAL(("Unexpected iX in zcPXAHPTGetElement: %d", iX));
}
return( SsBuffer );
}
/*
* mMessAdd
*
* Author: Christian Schafmeister (1991)
*
* Add a message to the list, determine which function it is
* in and set the messages Print flag to that of its function.
*
* The first part of the message must look like:
* @(\w+) (\w+)|(text)
* Where $1 == Filename.
* $2 == line number.
* $3 == Mess text.
* Or:
* #(\w+) (\w+)
* Where $1 == Filename.
* $2 == line number.
* Or:
* !(text)
* $1 == Text.
*
* The first example is a normal message, the second example
* comes from a stack trace. Stack trace messages are ALWAYS
* printed.
*
*/
MESS
mMessAdd( char *sText )
{
STRING sFile;
int iLine;
BOOL bPrint, bTrace;
MESS mMess;
char *cPText;
char cType;
int iScanned, iFunction;
iScanned = sscanf( sText, "%c%s %d", &cType, sFile, &iLine );
cType = sText[0];
switch ( cType ) {
case PRINT_MESSAGE:
case PRINT_TRACE:
iScanned = sscanf( sText, "%c%s %d", &cType, sFile, &iLine );
if ( iScanned != 3 ) {
DFATAL(( "Illegal (file:line number) combination in message: |%s|\n",
sText ));
}
iFunction = iFunctionFindWithFilenameLine( sFile, iLine );
break;
case PRINT_ALWAYS:
iFunction = NO_FUNCTION;
break;
default:
cType = PRINT_ALWAYS;
iFunction = NO_FUNCTION;
break;
}
MALLOC( mMess, MESS, sizeof(MESSt) );
MALLOC( cPText, char*, strlen(sText)+1 );
mMess->cType = cType;
mMess->iFunction = iFunction;
strcpy( cPText, sText );
mMess->cPText = cPText;
switch ( cType ) {
case PRINT_MESSAGE:
mMess->bPrint = bFunctionPrint(iFunction);
break;
case PRINT_TRACE:
case PRINT_ALWAYS:
mMess->bPrint = TRUE;
break;
}
mMess->mNext = NULL;
if ( GmMesss == NULL ) {
GmMesss = mMess;
GmLastMess = mMess;
} else {
GmLastMess->mNext = mMess;
GmLastMess = mMess;
}
return(mMess);
}
