/*
* ResidueDescribe
*
* Author: Christian Schafmeister (1991)
*
* Call the specific routine for the class to print a description
* of the RESIDUE to the file fOut.
*
* Arguments:
* oObject - The object to describe.
*
*/
void
ResidueDescribe( RESIDUE rResidue )
{
int i;
LOOP lContents;
OBJEKT oObj;
STRING sTemp;
VP0(( "RESIDUE name: %s\n", rResidue->cHeader.sName ));
if ( bResidueFlagsSet( rResidue, RESIDUEUNKNOWN ) )
VP0(( "!!!This is an unknown residue!\n" ));
VP0(( "RESIDUE sequence number: %d\n",
iContainerSequence(rResidue) ));
VP0(( "RESIDUE PDB sequence number: %d\n",
iResiduePdbSequence(rResidue) ));
VP0(( "Type: %s\n",
sResidueTypeNameFromChar(cResidueType(rResidue)) ));
if ( cResidueType(rResidue) == RESTYPESOLVENT ) {
VP0(( "Solvent imaging atom: " ));
if ( aResidueImagingAtom(rResidue) == NULL ) {
VP0(( "None.\n" ));
} else {
VP0(( "%s\n",
sContainerDescriptor((CONTAINER)aResidueImagingAtom(rResidue),sTemp) ));
}
}
VP0(( "Connection atoms:\n" ));
for ( i=0; i<MAXCONNECT; i++ ) {
if ( bResidueConnectUsed(rResidue,i) ) {
VP0(( " Connect atom %d: %s\n", i,
sContainerDescriptor( (CONTAINER)rResidue->aaConnect[i], sTemp ) ));
}
}
if ( rResidue->vaImpropers ) {
VP0(( "No improper torsions\n" ));
} else {
VP0(( "Improper torsions:\n" ));
}
BasicsResetInterrupt();
VP0(( "Contents: \n" ));
lContents = lLoop( (OBJEKT)rResidue, DIRECTCONTENTS );
while ( oObj = oNext(&lContents ) ) {
VP0(( "%s\n", sContainerDescriptor( (CONTAINER)oObj, sTemp ) ));
if ( bBasicsInterrupt() ) {
BasicsResetInterrupt();
VP0(( "Interrupted\n" ));
break;
}
}
}
OBJEKT
AMBER_Combine(OBJEKT objProt, OBJEKT objLig)
{
// version of function oCmd_combine
UNIT uCombined, uCurrent;
LOOP lTemp;
RESIDUE rRes = NULL;
OBJEKT oObj;
/* add only one uCurrent unit (Ligand) to uCombined unit (Protein) */
uCombined = (UNIT)objProt;
oObj = objLig;
if ( iObjectType( oObj ) != UNITid ) {
printf( "%s: is type %s\n",
"Ligand", sObjectType(oObj) );
}
uCurrent = (UNIT)objLig;
printf( " Ligand: %s\n", sContainerName((CONTAINER) uCurrent) );
if ( uCombined == NULL ) {
printf( "--- no Protein unit \n" );
} else {
printf( "Joining Protein and Ligand \n" );
UnitJoin( uCombined, uCurrent );
}
if ( uCombined == NULL ) {
printf( "No UNITS, so no combine performed\n" );
return(NULL);
}
/* Define PDB sequence */
lTemp = lLoop( (OBJEKT)uCombined, RESIDUES );
while ( rRes == (RESIDUE)oNext(&lTemp) ) {
ResidueSetPdbSequence( rRes, iContainerSequence((CONTAINER) rRes) );
}
return((OBJEKT)uCombined);
}
OBJEKT AMBER_Combine(OBJEKT objProt, OBJEKT objLig)
{
UNIT uCombined, uCurrent;
LOOP lTemp;
RESIDUE rRes = NULL;
OBJEKT oObj;
uCombined = (UNIT)objProt;
oObj = objLig;
if ( iObjectType( oObj ) != UNITid )
{
PrintInfo(( "%s: is type %s", "Ligand", sObjectType(oObj) ));
}
uCurrent = (UNIT)oCopy(oObj );
PrintInfo(( " Sequence: %s", sContainerName((CONTAINER) uCurrent) ));
if ( uCombined == NULL )
{
printf( "Copying the first UNIT\n" );
uCombined = uCurrent;
} else
{
printf( "Copied a subsequent UNIT\n" );
printf( "Joining two UNITS \n" );
UnitJoin( uCombined, uCurrent );
}
if ( uCombined == NULL )
{
printf( "No UNITS, so no combine performed\n" );
return(NULL);
}
lTemp = lLoop( (OBJEKT)uCombined, RESIDUES );
while ( rRes == (RESIDUE)oNext(&lTemp) )
{
ResidueSetPdbSequence( rRes, iContainerSequence((CONTAINER) rRes) );
}
return((OBJEKT)uCombined);
}
