"Fossies" - the Fresh Open Source Software Archive  

Source code changes of the file "layer0/Matrix.cpp" between
pymol-v1.8.6.0.tar.bz2 and pymol-v2.1.0.tar.bz2

About: PyMOL is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source version.

Matrix.cpp  (pymol-v1.8.6.0.tar.bz2)	:	Matrix.cpp  (pymol-v2.1.0.tar.bz2)
skipping to change at line 1164		skipping to change at line 1164
}		}
}		}
if(!got_kabsch) {		if(!got_kabsch) {
/* use PyMOL's original iteration algorithm if Kabsch is		/* use PyMOL's original iteration algorithm if Kabsch is
disabled or fails (quite common). */		disabled or fails (quite common). */
/* Primary iteration scheme to determine rotation matrix for molecule 2 */		/* Primary iteration scheme to determine rotation matrix for molecule 2 */
double sg, bb, cc;		double sg, bb, cc;
int iters, ix, iy, iz, unchanged = 0;		int iters, iy, iz, unchanged = 0;
double sig, gam;		double sig, gam;
double tmp;		double tmp;
double save[3][3];		double save[3][3];
int perturbed = false;		int perturbed = false;
for(a = 0; a < 3; a++) {		for(a = 0; a < 3; a++) {
for(b = 0; b < 3; b++) {		for(b = 0; b < 3; b++) {
m[a][b] = 0.0;		m[a][b] = 0.0;
save[a][b] = aa[a][b];		save[a][b] = aa[a][b];
}		}
m[a][a] = 1.0;		m[a][a] = 1.0;
}		}
iters = 0;		iters = 0;
while(1) {		while(1) {
/* IX, IY, and IZ rotate 1-2-3, 2-3-1, 3-1-2, etc. */		/* IX, IY, and IZ rotate 1-2-3, 2-3-1, 3-1-2, etc. */
iz = (iters + 1) % 3;		iz = (iters + 1) % 3;
iy = (iz + 1) % 3;		iy = (iz + 1) % 3;
ix = (iy + 1) % 3;
sig = aa[iz][iy] - aa[iy][iz];		sig = aa[iz][iy] - aa[iy][iz];
gam = aa[iy][iy] + aa[iz][iz];		gam = aa[iy][iy] + aa[iz][iz];
if(iters >= maxiter) {		if(iters >= maxiter) {
PRINTFB(G, FB_Matrix, FB_Details)		PRINTFB(G, FB_Matrix, FB_Details)
" Matrix: Warning: no convergence (%1.8f<%1.8f after %d iterations). \n",		" Matrix: Warning: no convergence (%1.8f<%1.8f after %d iterations). \n",
(float) tol, (float) gam, iters ENDFB(G);		(float) tol, (float) gam, iters ENDFB(G);
break;		break;
}		}
End of changes. 2 change blocks.
2 lines changed or deleted		1 lines changed or added

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