[ViewVC] Diff of: group/trunk/OOPSE_old/src/mdtools/libmdCode/DirectionalAtom.cpp

Comparing trunk/OOPSE_old/src/mdtools/libmdCode/DirectionalAtom.cpp (file contents):
Revision 296 by mmeineke, Thu Mar 6 20:05:39 2003 UTC vs.
Revision 299 by mmeineke, Fri Mar 7 19:31:02 2003 UTC

#	Line 15 \| Line 15 \| void DirectionalAtom::setA( double the_A[3][3] ){
15		Amat[Axx] = the_A[0][0]; Amat[Axy] = the_A[0][1]; Amat[Axz] = the_A[0][2];
16		Amat[Ayx] = the_A[1][0]; Amat[Ayy] = the_A[1][1]; Amat[Ayz] = the_A[1][2];
17		Amat[Azx] = the_A[2][0]; Amat[Azy] = the_A[2][1]; Amat[Azz] = the_A[2][2];
18	<
19	<	this->body2Lab( &ul[offsetX] );
18	>
19	>	this->updateU();
20		}
21
22		void DirectionalAtom::setI( double the_I[3][3] ){
#	Line 48 \| Line 48 \| void DirectionalAtom::setQ( double the_q[4] ){
48		Amat[Azy] = 2.0 * ( the_q[2] * the_q[3] - the_q[0] * the_q[1] );
49		Amat[Azz] = q0Sqr - q1Sqr -q2Sqr +q3Sqr;
50
51	<	this->body2Lab( &ul[offsetX] );
51	>	this->updateU();
52		}
53
54		void DirectionalAtom::getA( double the_A[3][3] ){
#	Line 138 \| Line 138 \| void DirectionalAtom::setEuler( double phi, double the
138		Amat[Azy] = -cos(phi) * sin(theta);
139		Amat[Azz] = cos(theta);
140
141	<	this->body2Lab( &ul[offsetX] );
141	>	this->updateU();
142		}
143
144
#	Line 168 \| Line 168 \| void DirectionalAtom::body2Lab( double r[3] ){
168		r[2] = (Amat[Axz] * rb[0]) + (Amat[Ayz] * rb[1]) + (Amat[Azz] * rb[2]);
169		}
170
171	+	void DirectionalAtom::updateU( void ){
172	+
173	+	r[offsetX] = (Amat[Axx] * sux) + (Amat[Ayx] * suy) + (Amat[Azx] * suz);
174	+	r[offsetY] = (Amat[Axy] * sux) + (Amat[Ayy] * suy) + (Amat[Azy] * suz);
175	+	r[offsetZ] = (Amat[Axz] * sux) + (Amat[Ayz] * suy) + (Amat[Azz] * suz);
176	+	}
177	+

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