"Fossies" - the Fresh Open Source Software Archive  

Source code changes of the file "contrib/champ/champ.c" between
pymol-v2.1.0.tar.bz2 and pymol-open-source-2.2.0.tar.gz

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.

champ.c  (pymol-v2.1.0.tar.bz2)	:	champ.c  (pymol-open-source-2.2.0)
skipping to change at line 3665		skipping to change at line 3665
/* write opening marks */		/* write opening marks */
for(a=0;a<MAX_BOND;a++) {		for(a=0;a<MAX_BOND;a++) {
cur_bond = at1->bond[a];		cur_bond = at1->bond[a];
if(!cur_bond) break;		if(!cur_bond) break;
bd1 = I->Bond+cur_bond;		bd1 = I->Bond+cur_bond;
/* write cycle indicator if necessary */		/* write cycle indicator if necessary */
if(bd1->atom[0]!=cur_atom) {/* opposite direction -> explicit cycle */		if(bd1->atom[0]!=cur_atom) {/* opposite direction -> explicit cycle */
if(!I->Atom[bd1->atom[0]].mark_tmpl)		if(!I->Atom[bd1->atom[0]].mark_tmpl)
{		{
		if (next_mark >= MAX_RING) {
		printf("DEBUG: %s next_mark %d\n", __FUNCTION__, next_mark);
		break;
		}
if(mark[next_mark]) {		if(mark[next_mark]) {
for(index=0;index<9;index++) {		for(index=0;index<9;index++) {
if(!mark[index]) break;		if(!mark[index]) break;
}		}
} else {		} else {
index = next_mark++;		index = next_mark++;
}		}
if(index<MAX_RING) {		if(index<MAX_RING) {
mark[index]=bd1->atom[0]; /* save for matching other end of cycle */		mark[index]=bd1->atom[0]; /* save for matching other end of cycle */
mark_bond[index]=cur_bond;		mark_bond[index]=cur_bond;
skipping to change at line 3839		skipping to change at line 3843
/* write opening marks */		/* write opening marks */
for(a=0;a<MAX_BOND;a++) {		for(a=0;a<MAX_BOND;a++) {
cur_bond = at1->bond[a];		cur_bond = at1->bond[a];
if(!cur_bond) break;		if(!cur_bond) break;
bd1 = I->Bond+cur_bond;		bd1 = I->Bond+cur_bond;
/* write cycle indicator if necessary */		/* write cycle indicator if necessary */
if(bd1->atom[0]!=cur_atom) {/* opposite direction -> explicit cycle */		if(bd1->atom[0]!=cur_atom) {/* opposite direction -> explicit cycle */
if(!I->Atom[bd1->atom[0]].mark_tmpl)		if(!I->Atom[bd1->atom[0]].mark_tmpl)
{		{
		if (next_mark >= MAX_RING) {
		// observed with "2xwu > A > generate > vacuum electrostatic
		s"
		printf("DEBUG: %s next_mark %d\n", __FUNCTION__, next_mark);
		break;
		}
if(mark[next_mark]) {		if(mark[next_mark]) {
for(index=0;index<9;index++) {		for(index=0;index<9;index++) {
if(!mark[index]) break;		if(!mark[index]) break;
}		}
} else {		} else {
index = next_mark++;		index = next_mark++;
}		}
if(index<MAX_RING) {		if(index<MAX_RING) {
mark[index]=bd1->atom[0]; /* save for matching other end of cycle */		mark[index]=bd1->atom[0]; /* save for matching other end of cycle */
mark_bond[index]=cur_bond;		mark_bond[index]=cur_bond;
End of changes. 2 change blocks.
0 lines changed or deleted		10 lines changed or added

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