Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko

[unres.git] / source / wham / src / readpdb.f

diff --git a/source/wham/src/readpdb.f b/source/wham/src/readpdb.f
index 0b82476..a4ac48a 100644 (file)
--- a/source/wham/src/readpdb.f
+++ b/source/wham/src/readpdb.f
@@ -41,7 +41,7 @@ c              ishift1=ishift1+1
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
               ibeg=0          
             else
@@ -76,7 +76,7 @@ C Calculate the CM of the last side chain.
       nstart_sup=1
       if (itype(nres).ne.10) then
         nres=nres+1
-        itype(nres)=21
+        itype(nres)=ntyp1
         do j=1,3
           dcj=c(j,nres-2)-c(j,nres-3)
           c(j,nres)=c(j,nres-1)+dcj
@@ -92,7 +92,7 @@ C Calculate the CM of the last side chain.
         c(j,nres+1)=c(j,1)
         c(j,2*nres)=c(j,nres)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         nsup=nsup-1
         nstart_sup=2
         do j=1,3
@@ -158,7 +158,7 @@ c---------------------------------------------------------------------------
       do i=2,nres
         iti=itype(i)
         write (iout,*) i,i-1,(c(j,i),j=1,3),(c(j,i-1),j=1,3),dist(i,i-1)
-        if (itype(i-1).ne.21 .and. itype(i).ne.21 .and.
+        if (itype(i-1).ne.ntyp1 .and. itype(i).ne.ntyp1 .and.
      &    (dist(i,i-1).lt.2.0D0 .or. dist(i,i-1).gt.5.0D0)) then
           write (iout,'(a,i4)') 'Bad Cartesians for residue',i
           stop
@@ -166,12 +166,12 @@ c---------------------------------------------------------------------------
         theta(i+1)=alpha(i-1,i,i+1)
         if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
       enddo
-      if (itype(1).eq.21) then
+      if (itype(1).eq.ntyp1) then
         do j=1,3
           c(j,1)=c(j,2)+(c(j,3)-c(j,4))
         enddo
       endif
-      if (itype(nres).eq.21) then
+      if (itype(nres).eq.ntyp1) then
         do j=1,3
           c(j,nres)=c(j,nres-1)+(c(j,nres-2)-c(j,nres-3))
         enddo
@@ -189,7 +189,7 @@ c---------------------------------------------------------------------------
           endif
           if (lprn)
      &    write (iout,'(a3,i4,7f10.3)') restyp(iti),i,dist(i,i-1),
-     &    rad2deg*theta(i),rad2deg*phi(i),dsc(iti),di,
+     &    rad2deg*theta(i),rad2deg*phi(i),dsc(iabs(iti)),di,
      &    rad2deg*alph(i),rad2deg*omeg(i)
         enddo
       else if (lprn) then