[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/DirectionalAtom.cpp

Comparing trunk/OOPSE/libmdtools/DirectionalAtom.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1252 by gezelter, Mon Jun 7 14:26:33 2004 UTC

#	Line 35 \| Line 35 \| void DirectionalAtom::setCoords(void){
35		&trq,
36		&Amat,
37		&mu,
38	<	&ul );
38	>	&ul);
39		}
40		else{
41		sprintf( painCave.errMsg,
#	Line 539 \| Line 539 \| void DirectionalAtom::getEulerAngles(double myEuler[3]
539
540
541		double phi,theta,psi,eps;
542	<	double pi;
543	<	double cphi,ctheta,cpsi;
544	<	double sphi,stheta,spsi;
545	<	double b[3];
546	<	int flip[3];
542	>	double ctheta,stheta;
543
544		// set the tolerance for Euler angles and rotation elements
545
#	Line 583 \| Line 579 \| void DirectionalAtom::getEulerAngles(double myEuler[3]
579		myEuler[2] = psi;
580
581		return;
582	+	}
583	+
584	+	double DirectionalAtom::getZangle( ){
585	+
586	+	if( hasCoords ){
587	+	return zAngle;
588	+	}
589	+	else{
590	+
591	+	sprintf( painCave.errMsg,
592	+	"Attempt to get zAngle for atom %d before coords set.\n",
593	+	index );
594	+	painCave.isFatal = 1;
595	+	simError();
596	+	return 0;
597	+	}
598	+	}
599	+
600	+	void DirectionalAtom::setZangle( double zAng ){
601	+
602	+	if( hasCoords ){
603	+	zAngle = zAng;
604	+	}
605	+	else{
606	+
607	+	sprintf( painCave.errMsg,
608	+	"Attempt to set zAngle for atom %d before coords set.\n",
609	+	index );
610	+	painCave.isFatal = 1;
611	+	simError();
612	+	}
613		}
614
615	+	void DirectionalAtom::addZangle( double zAng ){
616	+
617	+	if( hasCoords ){
618	+	zAngle += zAng;
619	+	}
620	+	else{
621	+
622	+	sprintf( painCave.errMsg,
623	+	"Attempt to add zAngle to atom %d before coords set.\n",
624	+	index );
625	+	painCave.isFatal = 1;
626	+	simError();
627	+	}
628	+	}
629	+
630		double DirectionalAtom::max(double x, double y) {
631		return (x > y) ? x : y;
632		}

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