hdiff output

r22053/amberinterface.f 2016-07-06 15:30:21.626978506 +0100 r22052/amberinterface.f 2016-07-06 15:30:22.070984513 +0100
1553:  END IF1553:  END IF
1554: 1554:
1555: ! now working within one residue1555: ! now working within one residue
1556: 1556:
1557:  IF(ix(resnumber+i02-1)==i1) THEN1557:  IF(ix(resnumber+i02-1)==i1) THEN
1558:     currentresidue=resnumber1558:     currentresidue=resnumber
1559:     resnumber = resnumber + 11559:     resnumber = resnumber + 1
1560: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand1560: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand
1561:   IF(i1>1) THEN1561:   IF(i1>1) THEN
1562:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &1562:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &
1563:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0.OR.dihed(1,2)==0) THEN1563:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0) THEN
1564: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues1564: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues
1565:     ELSE1565:     ELSE
1566:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)1566:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)
1567:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN1567:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN
1568:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)1568:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)
1569:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN1569:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN
1570:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)1570:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)
1571:      END IF1571:      END IF
1572:       1572:
1573:       DO i=1,31573:       DO i=1,3
1660:  END IF1660:  END IF
1661: 1661:
1662: ! now working within one residue1662: ! now working within one residue
1663: 1663:
1664:  IF(ix(resnumber+i02-1)==i1) THEN1664:  IF(ix(resnumber+i02-1)==i1) THEN
1665:     currentresidue=resnumber1665:     currentresidue=resnumber
1666:     resnumber = resnumber + 11666:     resnumber = resnumber + 1
1667: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand1667: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand
1668:   IF(i1>1) THEN1668:   IF(i1>1) THEN
1669:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &1669:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &
1670:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0.OR.dihed(1,2)==0) THEN1670:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0) THEN
1671: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues1671: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues
1672:     ELSE1672:     ELSE
1673:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)1673:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)
1674:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN1674:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN
1675:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)1675:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)
1676:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN1676:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN
1677:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)1677:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)
1678:      END IF1678:      END IF
1679: 1679:
1680:       DO i=1,31680:       DO i=1,3

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