hdiff output

r25461/amberinterface.f 2017-03-30 13:31:30.681318722 +0100 r25460/amberinterface.f 2017-03-30 13:31:30.993322870 +0100
1802:  END IF1802:  END IF
1803: 1803: 
1804: ! now working within one residue1804: ! now working within one residue
1805: 1805: 
1806:  IF(ix(resnumber+i02-1)==i1) THEN1806:  IF(ix(resnumber+i02-1)==i1) THEN
1807:     currentresidue=resnumber1807:     currentresidue=resnumber
1808:     resnumber = resnumber + 11808:     resnumber = resnumber + 1
1809: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand1809: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand
1810:   IF(i1>1) THEN1810:   IF(i1>1) THEN
1811:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &1811:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &
1812:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0.OR.dihed(1,2)==0&1812:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0.OR.dihed(1,2)==0) THEN
1813:         & .OR.ih(currentresidue-1+m02-1)=='NME '.OR.ih(currentresidue-1+m02-1)=='ACE ') THEN 
1814: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues1813: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues
1815:     ELSE1814:     ELSE
1816:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)1815:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)
1817:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN1816:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN
1818:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)1817:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)
1819:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN1818:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN
1820:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)1819:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)
1821:      END IF1820:      END IF
1822:       1821:       
1823:       DO i=1,31822:       DO i=1,3
1910:  END IF1909:  END IF
1911: 1910: 
1912: ! now working within one residue1911: ! now working within one residue
1913: 1912: 
1914:  IF(ix(resnumber+i02-1)==i1) THEN1913:  IF(ix(resnumber+i02-1)==i1) THEN
1915:     currentresidue=resnumber1914:     currentresidue=resnumber
1916:     resnumber = resnumber + 11915:     resnumber = resnumber + 1
1917: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand1916: ! should now be at the next residue, so we can calculate the dihedrals accummulated beforehand
1918:   IF(i1>1) THEN1917:   IF(i1>1) THEN
1919:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &1918:     IF(ih(currentresidue-1+m02-1)=='GLY '.OR.ih(currentresidue-1+m02-1)=='NGLY' &
1920:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0.OR.dihed(1,2)==0&1919:         & .OR.ih(currentresidue-1+m02-1)=='CGLY'.OR.dihed(1,1)==0.OR.dihed(1,2)==0) THEN
1921:         & .OR.ih(currentresidue-1+m02-1)=='NME '.OR.ih(currentresidue-1+m02-1)=='ACE ') THEN 
1922:  
1923: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues1920: !       skip, GLY C alpha is prochiral only, also skip for non-aminoacid residues
1924:     ELSE1921:     ELSE
1925:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)1922:         call calc_dihedral(dihed(1,:),angle(1),coords,natoms)
1926:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN1923:      IF(ih(currentresidue-1+m02-1)=='ILE '.OR.ih(currentresidue-1+m02-1)=='CILE'.OR.ih(currentresidue-1+m02-1)=='NILE') THEN
1927:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)1924:         call calc_dihedral(dihed(2,:),angle(2),coords,natoms)
1928:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN1925:      ELSE IF(ih(currentresidue-1+m02-1)=='THR '.OR.ih(currentresidue-1+m02-1)=='CTHR'.OR.ih(currentresidue-1+m02-1)=='NTHR') THEN
1929:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)1926:         call calc_dihedral(dihed(3,:),angle(3),coords,natoms)
1930:      END IF1927:      END IF
1931: 1928: 
1932:       DO i=1,31929:       DO i=1,3


legend
Lines Added 
Lines changed
 Lines Removed

hdiff - version: 2.1.0