X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Freadpdb.F;h=7aa8fd41b9d593a5b850536c668bbcb9568f9252;hb=dc7deba07f8e1f5bc5eb8e6e2fb433c3636c7782;hp=03e928d680085d01fa963438dce02fbcbbb6545e;hpb=84bd5165b1f28ca095851e740cbcc1ff2a6be29c;p=unres.git diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 03e928d..7aa8fd4 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -17,7 +17,7 @@ C geometry. character*80 card dimension sccor(3,20) double precision e1(3),e2(3),e3(3) - integer rescode,iterter(maxres) + integer rescode,iterter(maxres),cou logical fail do i=1,maxres iterter(i)=0 @@ -80,7 +80,7 @@ C Calculate the CM of the preceding residue. endif C Start new residue. c write (iout,'(a80)') card - read (card(24:26),*) ires + read (card(23:26),*) ires read (card(18:20),'(a3)') res if (ibeg.eq.1) then ishift=ires-1 @@ -246,6 +246,7 @@ C Calculate internal coordinates. & (c(j,nres+ires),j=1,3) enddo endif +C print *,"before int_from_cart" call int_from_cart(.true.,.false.) call sc_loc_geom(.true.) do i=1,nres @@ -436,6 +437,7 @@ c vbld(nres)=3.8d0 c vbld_inv(nres)=1.0d0/vbld(2) c endif c endif + print *,"A TU2" if (lside) then do i=2,nres-1 do j=1,3