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PDBQT connectivity improvement #307

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PDBQT connectivity improvement #307

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5 changes: 3 additions & 2 deletions host/inc/processligand.h
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Original file line number Diff line number Diff line change
Expand Up @@ -32,9 +32,10 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA

// expand the allowed bond length ranges by the BOND_LENGTH_TOLERANCE
#define BOND_LENGTH_TOLERANCE 0.1
#define BOND_LENGTH_TOLERANCE_FACTOR 1.1
#define set_minmax( a1, a2, min, max) \
mindist[(a1)][(a2)] = (min)-BOND_LENGTH_TOLERANCE;\
maxdist[(a1)][(a2)] = (max)+BOND_LENGTH_TOLERANCE;\
mindist[(a1)][(a2)] = ((min)-BOND_LENGTH_TOLERANCE)/BOND_LENGTH_TOLERANCE_FACTOR;\
maxdist[(a1)][(a2)] = ((max)+BOND_LENGTH_TOLERANCE)*BOND_LENGTH_TOLERANCE_FACTOR;\
if((a1) != (a2)){\
mindist[(a2)][(a1)] = mindist[(a1)][(a2)];\
maxdist[(a2)][(a1)] = maxdist[(a1)][(a2)];\
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