Zmina 21 na ntyp1 w wham src i src-M

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index b4de54c..a7db9bf 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -717,7 +717,7 @@ c------------------------------------------------------------------------------
       endif
       call int_from_cart1(.false.)
       do j=nnt+1,nct
-        if (itype(j-1).ne.21 .and. itype(j).ne.21 .and. 
+        if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
      &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
@@ -742,7 +742,7 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and.itype(j).ne.21 .and. 
+        if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. 
      &     (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 751f59b..8231183 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -369,7 +369,7 @@ cd    print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -384,7 +384,7 @@ cd        write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
 cd   &                  'iend=',iend(i,iint)
           do j=istart(i,iint),iend(i,iint)
             itypj=iabs(itype(j))
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -542,7 +542,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw_t=0.0d0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -553,7 +553,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             itypj=iabs(itype(j))
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             xj=c(1,nres+j)-xi
             yj=c(2,nres+j)-yi
             zj=c(3,nres+j)-zi
@@ -655,7 +655,7 @@ c     endif
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -671,7 +671,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=iabs(itype(j))
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
             chi2=chi(itypj,itypi)
@@ -793,7 +793,7 @@ c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -809,7 +809,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=iabs(itype(j))
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)
@@ -943,7 +943,7 @@ c      if (icall.gt.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=iabs(itype(i))
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -959,7 +959,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=iabs(itype(j))
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
             r0ij=r0(itypi,itypj)
@@ -1853,7 +1853,7 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         gcorr_loc(i)=0.0d0
       enddo
       do i=iatel_s,iatel_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         if (itel(i).eq.0) goto 1215
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1867,7 +1867,7 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
           if (itel(j).eq.0) goto 1216
           ind=ind+1
           iteli=itel(i)
@@ -2603,7 +2603,7 @@ C Cartesian derivatives
      &      +0.5d0*(pizda(1,1)+pizda(2,2))
         enddo
         endif
-      else if (j.eq.i+3 .and. itype(i+2).ne.21) then
+      else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
 C
 C               Fourth-order contributions
@@ -2804,7 +2804,7 @@ cd    print '(a)','Enter ESCP'
 c      write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
 c     &  ' scal14',scal14
       do i=iatscp_s,iatscp_e
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         iteli=itel(i)
 c        write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
 c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
@@ -2817,7 +2817,7 @@ c     &   " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
 
         do j=iscpstart(i,iint),iscpend(i,iint)
           itypj=iabs(itype(j))
-          if (itypj.eq.21) cycle
+          if (itypj.eq.ntyp1) cycle
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
 c         yj=c(2,nres+j)-yi
@@ -3077,7 +3077,7 @@ c
       estr1=0.0d0
       write (iout,*) "distchainmax",distchainmax
       do i=nnt+1,nct
-        if (itype(i-1).eq.21 .or. itype(i).eq.21) then
+        if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
           do j=1,3
           gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
@@ -3102,7 +3102,7 @@ c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=nnt,nct
         iti=iabs(itype(i))
-        if (iti.ne.10 .and. iti.ne.21) then
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
@@ -3178,7 +3178,7 @@ c      write (iout,*) "nres",nres
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
 c      write (iout,*) ithet_start,ithet_end
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
         it=itype(i-1)
@@ -3195,7 +3195,7 @@ C Zero the energy function and its derivative at 0 or pi.
           ichir22=isign(1,itype(i))
          endif
 
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           icrc=0
@@ -3210,7 +3210,7 @@ C Zero the energy function and its derivative at 0 or pi.
           y(1)=0.0D0
           y(2)=0.0D0
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           icrc=0
@@ -3425,7 +3425,7 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if (itype(i-1).eq.ntyp1) cycle
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
@@ -3435,7 +3435,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+        if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -3455,7 +3455,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
             sinph1(k)=0.0d0
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if (i.lt.nres .and. itype(i).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -3616,7 +3616,7 @@ C ALPHA and OMEGA.
 c     write (iout,'(a)') 'ESC'
       do i=loc_start,loc_end
         it=itype(i)
-        if (it.eq.21) cycle
+        if (it.eq.ntyp1) cycle
         if (it.eq.10) goto 1
         nlobit=nlob(iabs(it))
 c       print *,'i=',i,' it=',it,' nlobit=',nlobit
@@ -3909,7 +3909,7 @@ C
       delta=0.02d0*pi
       escloc=0.0D0
       do i=loc_start,loc_end
-        if (itype(i).eq.21) cycle
+        if (itype(i).eq.ntyp1) cycle
         costtab(i+1) =dcos(theta(i+1))
         sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
         cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
@@ -4300,8 +4300,8 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1) cycle
        itori=itortyp(itype(i-2))
        itori1=itortyp(itype(i-1))
         phii=phi(i)
@@ -4385,8 +4385,8 @@ C Set lprn=.true. for debugging
 c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &       .or. itype(i).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+     &       .or. itype(i).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
          if (iabs(itype(i)).eq.20) then
          iblock=2
@@ -4486,8 +4486,8 @@ C Set lprn=.true. for debugging
 c     lprn=.true.
       etors_d=0.0D0
       do i=iphi_start,iphi_end-1
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21
-     &      .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+     &      .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
         if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0) 
      &     goto 1215
         itori=itortyp(itype(i-2))
@@ -4569,7 +4569,7 @@ c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=iphi_start,iphi_end
-        if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
+        if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle
         esccor_ii=0.0D0
         itori=iabs(itype(i-2))
         itori1=iabs(itype(i-1))

diff --git a/source/wham/src-M/geomout.F b/source/wham/src-M/geomout.F
index 941810f..0f729e4 100644 (file)
--- a/source/wham/src-M/geomout.F
+++ b/source/wham/src-M/geomout.F
@@ -22,7 +22,7 @@
       ires=0
       do i=nnt,nct
         iti=itype(i)
-        if (iti.eq.21) then
+        if (iti.eq.ntyp1) then
           ichain=ichain+1
           ires=0
           write (ipdb,'(a)') 'TER'
@@ -41,12 +41,12 @@
       enddo
       write (ipdb,'(a)') 'TER'
       do i=nnt,nct-1
-        if (itype(i).eq.21) cycle
-        if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+        if (itype(i).eq.ntyp1) cycle
+        if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1)
-        else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
           write (ipdb,30) ica(i),ica(i+1),ica(i)+1
-        else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+        else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
           write (ipdb,30) ica(i),ica(i)+1
         endif
       enddo

diff --git a/source/wham/src-M/molread_zs.F b/source/wham/src-M/molread_zs.F
index dc71f06..48ce189 100644 (file)
--- a/source/wham/src-M/molread_zs.F
+++ b/source/wham/src-M/molread_zs.F
@@ -52,9 +52,9 @@ C Convert sequence to numeric code
       write (iout,'(20i4)') (itype(i),i=1,nres)
       do i=1,nres-1
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
@@ -91,8 +91,8 @@ C Convert sequence to numeric code
 
       nnt=1
       nct=nres
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       write(iout,*) 'NNT=',NNT,' NCT=',NCT
       call setup_var
       call init_int_table

diff --git a/source/wham/src-M/promienie.f b/source/wham/src-M/promienie.f
index 12a2e80..c2d8732 100644 (file)
--- a/source/wham/src-M/promienie.f
+++ b/source/wham/src-M/promienie.f
@@ -36,7 +36,7 @@
       enddo
       close (isidep1)
       do i=1,ntyp1
-        if (i.eq.10 .or. i.eq.21) then
+        if (i.eq.10 .or. i.eq.ntyp1) then
           dsc_inv(i)=0.0d0
         else
           dsc_inv(i)=1.0d0/dsc(i)

diff --git a/source/wham/src-M/readpdb.f b/source/wham/src-M/readpdb.f
index 93c9cbe..bf2f204 100644 (file)
--- a/source/wham/src-M/readpdb.f
+++ b/source/wham/src-M/readpdb.f
@@ -27,7 +27,7 @@ C geometry.
         else if (card(:3).eq.'TER') then
 C End current chain
           ires_old=ires+1 
-          itype(ires_old)=21
+          itype(ires_old)=ntyp1
           ibeg=2
 c          write (iout,*) "Chain ended",ires,ishift,ires_old
           call sccenter(ires,iii,sccor)
@@ -48,7 +48,7 @@ c            write (iout,'(a80)') card
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
 c              write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
               ibeg=0          
@@ -85,7 +85,7 @@ C system
       nres=ires
       do i=2,nres-1
 c        write (iout,*) i,itype(i)
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 c          write (iout,*) "dummy",i,itype(i)
           do j=1,3
             c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@ -100,7 +100,7 @@ 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
@@ -116,7 +116,7 @@ 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
@@ -163,7 +163,7 @@ C Splits to single chain if occurs
       lll=lll+1
 cc      write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
       if (i.gt.1) then 
-      if (itype(i-1).eq.21) then
+      if (itype(i-1).eq.ntyp1) then
       chain_length=lll-1
       kkk=kkk+1
 c       write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
@@ -281,7 +281,7 @@ 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
@@ -289,12 +289,12 @@ 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

diff --git a/source/wham/src-M/rmscalc.f b/source/wham/src-M/rmscalc.f
index 826167f..eecf900 100644 (file)
--- a/source/wham/src-M/rmscalc.f
+++ b/source/wham/src-M/rmscalc.f
@@ -161,7 +161,7 @@ c-------------------------------------------------------------------------
       do kkk=1,nperm
        nnsup=0
        do i=1,nres
-        if (itype(i).ne.21) then
+        if (itype(i).ne.ntyp1) then
           nnsup=nnsup+1
           do j=1,3
             cc(j,nnsup)=c(j,i)

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index fe9f889..49ecf61 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4597,14 +4597,14 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)

diff --git a/source/wham/src/molread_zs.F b/source/wham/src/molread_zs.F
index 49ff15c..2726f17 100644 (file)
--- a/source/wham/src/molread_zs.F
+++ b/source/wham/src/molread_zs.F
@@ -52,9 +52,9 @@ C Convert sequence to numeric code
       write (iout,'(20i4)') (itype(i),i=1,nres)
       do i=1,nres-1
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
@@ -91,8 +91,8 @@ C Convert sequence to numeric code
 
       nnt=1
       nct=nres
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       write(iout,*) 'NNT=',NNT,' NCT=',NCT
 c Read distance restraints
       if (constr_dist.gt.0) then

diff --git a/source/wham/src/promienie.f b/source/wham/src/promienie.f
index 12a2e80..c2d8732 100644 (file)
--- a/source/wham/src/promienie.f
+++ b/source/wham/src/promienie.f
@@ -36,7 +36,7 @@
       enddo
       close (isidep1)
       do i=1,ntyp1
-        if (i.eq.10 .or. i.eq.21) then
+        if (i.eq.10 .or. i.eq.ntyp1) then
           dsc_inv(i)=0.0d0
         else
           dsc_inv(i)=1.0d0/dsc(i)