X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadpdb.F;h=ca0be948eb2fc54e870c055b82865e06ca0ba078;hb=32e6a2acce59b6cf4ba4addd790bfaeccff42f02;hp=6b385fecab2a0ad63737ed340eb37066c969b2c7;hpb=faea29f012ec8e63652b824ecdd37305fdf75ed8;p=unres.git diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 6b385fe..ca0be94 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -50,7 +50,7 @@ C End current chain itype(ires_old-1)=ntyp1 itype(ires_old)=ntyp1 ibeg=2 -c write (iout,*) "Chain ended",ires,ishift,ires_old + write (iout,*) "Chain ended",ires,ishift,ires_old if (unres_pdb) then do j=1,3 dc(j,ires)=sccor(j,iii) @@ -119,7 +119,7 @@ C Calculate dummy residue coordinates inside the "chain" of a multichain C system nres=ires do i=2,nres-1 -c write (iout,*) i,itype(i) + write (iout,*) i,itype(i),itype(i+1) if (itype(i).eq.ntyp1) then if (itype(i+1).eq.ntyp1) then C 16/01/2014 by Adasko: Adding to dummy atoms in the chain @@ -127,12 +127,14 @@ C first is connected prevous chain (itype(i+1).eq.ntyp1)=true C second dummy atom is conected to next chain itype(i+1).eq.ntyp1=false if (unres_pdb) then C 2/15/2013 by Adam: corrected insertion of the last dummy residue + print *,i,'tu dochodze' call refsys(i-3,i-2,i-1,e1,e2,e3,fail) if (fail) then e2(1)=0.0d0 e2(2)=1.0d0 e2(3)=0.0d0 endif !fail + print *,i,'a tu?' do j=1,3 c(j,i)=c(j,i-1)-1.9d0*e2(j) enddo