Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 030de74..44bdc8d 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -364,7 +364,7 @@ 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)
@@ -379,7 +379,7 @@ 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
@@ -529,7 +529,7 @@ 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)
@@ -540,7 +540,7 @@ 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
@@ -633,7 +633,7 @@ 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)
@@ -649,7 +649,7 @@ 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)
@@ -762,7 +762,7 @@ 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)
@@ -778,7 +778,7 @@ 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)
@@ -901,7 +901,7 @@ 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)
@@ -917,7 +917,7 @@ 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)
@@ -1806,7 +1806,7 @@ 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)
@@ -1820,7 +1820,7 @@ 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)
@@ -2556,7 +2556,7 @@ 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
@@ -2757,7 +2757,7 @@ 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))
@@ -2770,7 +2770,7 @@ 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
@@ -3029,7 +3029,7 @@ c
       estr=0.0d0
       estr1=0.0d0
       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)
@@ -3053,7 +3053,7 @@ 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)
@@ -3129,7 +3129,7 @@ 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)
@@ -3145,7 +3145,7 @@ C Zero the energy function and its derivative at 0 or pi.
           ichir21=isign(1,itype(i))
           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
@@ -3160,7 +3160,7 @@ 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
@@ -3375,7 +3375,7 @@ 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
@@ -3386,7 +3386,7 @@ CC Ta zmina jest niewlasciwa
           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
@@ -3406,7 +3406,7 @@ CC Ta zmina jest niewlasciwa
             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
@@ -3567,7 +3567,7 @@ 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
@@ -3860,7 +3860,7 @@ 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)))
@@ -4251,8 +4251,8 @@ 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)
@@ -4336,8 +4336,8 @@ 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
@@ -4435,8 +4435,8 @@ 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))
@@ -4518,7 +4518,7 @@ 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=itype(i-2)
         itori1=itype(i-1)

diff --git a/source/cluster/wham/src-M/geomout.F b/source/cluster/wham/src-M/geomout.F
index 5a61305..4ef656f 100644 (file)
--- a/source/cluster/wham/src-M/geomout.F
+++ b/source/cluster/wham/src-M/geomout.F
@@ -19,7 +19,7 @@
       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'
@@ -38,12 +38,12 @@
       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/cluster/wham/src-M/readpdb.f b/source/cluster/wham/src-M/readpdb.f
index 62f3f2b..9b443b0 100644 (file)
--- a/source/cluster/wham/src-M/readpdb.f
+++ b/source/cluster/wham/src-M/readpdb.f
@@ -23,7 +23,7 @@ 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)
@@ -44,7 +44,7 @@ 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          
@@ -81,7 +81,7 @@ 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
@@ -96,7 +96,7 @@ 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
@@ -112,7 +112,7 @@ 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

diff --git a/source/cluster/wham/src-M/readrtns.F b/source/cluster/wham/src-M/readrtns.F
index 0140df4..1b4c911 100644 (file)
--- a/source/cluster/wham/src-M/readrtns.F
+++ b/source/cluster/wham/src-M/readrtns.F
@@ -207,9 +207,9 @@ C Convert sequence to numeric code
 
       do i=1,nres
 #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
@@ -232,8 +232,8 @@ C Convert sequence to numeric code
       nnt=1
       nct=nres
       print *,'NNT=',NNT,' NCT=',NCT
-      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
       if (nstart.lt.nnt) nstart=nnt
       if (nend.gt.nct .or. nend.eq.0) nend=nct
       write (iout,*) "nstart",nstart," nend",nend

diff --git a/source/unres/src_MD-M/MD.F b/source/unres/src_MD-M/MD.F
index 704947a..a28d660 100644 (file)
--- a/source/unres/src_MD-M/MD.F
+++ b/source/unres/src_MD-M/MD.F
@@ -189,7 +189,7 @@ c Variable time step algorithm.
           enddo
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             do j=1,3
               ind=ind+1
               v_work(ind)=d_t(j,i+nres)
@@ -291,7 +291,7 @@ c------------------------------------------------
       double precision difftol /1.0d-5/
       nbond=nct-nnt
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) nbond=nbond+1
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) nbond=nbond+1
       enddo
 c
       if (lprn1) then
@@ -313,7 +313,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           ind1=ind1+1
           do j=1,3
             Bmat(ind+j,ind1)=dC_norm(j,i+nres)
@@ -390,7 +390,7 @@ c
           Td(i)=Td(i)+vbl*Tmat(i,ind)
         enddo
         do k=nnt,nct
-          if (itype(k).ne.10 .and. itype(i).ne.21) then
+          if (itype(k).ne.10 .and. itype(i).ne.ntyp1) then
             ind=ind+1
             Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind)
           endif
@@ -423,7 +423,7 @@ c
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             zapas(ind)=-gxcart(j,i)+stochforcvec(ind)
@@ -494,7 +494,7 @@ c
      &        i,(dC(j,i),j=1,3),xx
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             ind=ind+1
             xx=vbld(i+nres)-vbldsc0(1,itype(i))
             write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') 
@@ -522,7 +522,7 @@ c      do iter=1,maxiter
         endif
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           ind=ind+1
           blen2 = scalar(dc(1,i+nres),dc(1,i+nres))
           ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2
@@ -565,7 +565,7 @@ c      do iter=1,maxiter
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc(j,i+nres)=zapas(ind+j)
             dc_work(ind+j)=zapas(ind+j)
@@ -609,7 +609,7 @@ c   Building the chain from the newly calculated coordinates
      &        i,(dC(j,i),j=1,3),xx
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             ind=ind+1
             xx=vbld(i+nres)-vbldsc0(1,itype(i))
             write (iout,'(i5,3f10.5,5x,f10.5,e15.5)') 
@@ -1178,7 +1178,7 @@ c  forces).
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1221,7 +1221,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=d_a_old(j,inres)*d_time
@@ -1258,7 +1258,7 @@ c  Step 2 of the velocity Verlet algorithm: update velocities
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1360,7 +1360,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@ -1436,7 +1436,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@ -1482,7 +1482,7 @@ c Side chains
         do j=1,3
           accel(j)=aux(j)
         enddo
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
           enddo
@@ -1527,7 +1527,7 @@ c            write (iout,*) "back",i,j,epdriftij
           enddo
         endif
 c Side chains
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             epdriftij=
      &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@ -1574,7 +1574,7 @@ c      write(iout,*) "fact", fact
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=fact*d_t(j,inres)
@@ -1933,7 +1933,7 @@ c Transfer to the d_t vector
       do i=nnt,nct-1
         do j=1,3 
           ind=ind+1
-          if (itype(i).ne.21 .and. itype(i+1).ne.21) then
+          if (itype(i).ne.ntyp1 .and. itype(i+1).ne.ntyp1) then
             d_t(j,i)=d_t_work(ind)
           else
             d_t(j,i)=0.0d0
@@ -1941,7 +1941,7 @@ c Transfer to the d_t vector
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_t(j,i+nres)=d_t_work(ind)
@@ -2174,7 +2174,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2222,7 +2222,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2283,7 +2283,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)
@@ -2440,7 +2440,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2489,7 +2489,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2550,7 +2550,7 @@ c          ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index d7537ad..023baa9 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -209,7 +209,7 @@ c Variable time step algorithm.
           enddo
         enddo
         do i=nnt,nct
-          if (itype(i).ne.10 .and. itype(i).ne.21) then
+          if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
             do j=1,3
               ind=ind+1
               v_work(ind)=d_t(j,i+nres)
@@ -955,7 +955,7 @@ c  forces).
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1005,7 +1005,7 @@ c Applying velocity Verlet algorithm - step 1 to coordinates
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=d_a_old(j,inres)*d_time
@@ -1049,7 +1049,7 @@ c  Step 2 of the velocity Verlet algorithm: update velocities
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@ -1148,7 +1148,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3    
             adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@ -1213,7 +1213,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@ -1278,7 +1278,7 @@ c        accel(j)=aux(j)
         enddo
       endif
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
 c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
             accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
@@ -1331,7 +1331,7 @@ c            write (iout,*) "back",i,j,epdriftij
           enddo
         endif
 c Side chains
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3 
             epdriftij=
      &       dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@ -1378,7 +1378,7 @@ c      write(iout,*) "fact", fact
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=fact*d_t(j,inres)
@@ -1825,7 +1825,7 @@ c Transfer to the d_t vector
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_t(j,i+nres)=d_t_work(ind)
@@ -2054,7 +2054,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2163,7 +2163,7 @@ c
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)
@@ -2320,7 +2320,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_work(ind+j)=dc_old(j,i+nres)
             d_t_work(ind+j)=d_t_old(j,i+nres)
@@ -2369,7 +2369,7 @@ c      enddo
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             dc(j,inres)=dc_work(ind+j)
@@ -2430,7 +2430,7 @@ c          ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           inres=i+nres
           do j=1,3
             d_t(j,inres)=d_t_work(ind+j)

diff --git a/source/unres/src_MD-M/elecont.f b/source/unres/src_MD-M/elecont.f
index 634e908..a962630 100644 (file)
--- a/source/unres/src_MD-M/elecont.f
+++ b/source/unres/src_MD-M/elecont.f
@@ -42,7 +42,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
       ees=0.0
       evdw=0.0
       do 1 i=nnt,nct-2
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) goto 1
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
         xi=c(1,i)
         yi=c(2,i)
         zi=c(3,i)
@@ -53,7 +53,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
         ymedi=yi+0.5*dyi
         zmedi=zi+0.5*dzi
         do 4 j=i+2,nct-1
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) goto 4
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index 815ca5a..6592ace 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -37,7 +37,7 @@ c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -50,7 +50,7 @@ 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=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
@@ -123,7 +123,7 @@ c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -138,7 +138,7 @@ 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=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
@@ -209,7 +209,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -220,7 +220,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             itypj=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
@@ -292,7 +292,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -303,7 +303,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             itypj=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
@@ -384,7 +384,7 @@ c     endif
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -401,7 +401,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -497,7 +497,7 @@ c     endif
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -514,7 +514,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -607,7 +607,7 @@ c     if (icall.eq.0) lprn=.false.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -626,7 +626,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -745,7 +745,7 @@ c     if (icall.eq.0) lprn=.false.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -764,7 +764,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -882,7 +882,7 @@ c     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -899,7 +899,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -1004,7 +1004,7 @@ c     if (icall.eq.0) lprn=.true.
       ind=0
       do i=iatsc_s,iatsc_e
         itypi=itype(i)
-        if (itypi.eq.21) cycle
+        if (itypi.eq.ntyp1) cycle
         itypi1=itype(i+1)
         xi=c(1,nres+i)
         yi=c(2,nres+i)
@@ -1021,7 +1021,7 @@ C
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
             itypj=itype(j)
-            if (itypj.eq.21) cycle
+            if (itypj.eq.ntyp1) cycle
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -1262,8 +1262,8 @@ C
 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
 C
       do i=iturn3_start,iturn3_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21) cycle
+        if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+     &  .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1279,9 +1279,9 @@ C
         num_cont_hb(i)=num_conti
       enddo
       do i=iturn4_start,iturn4_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &    .or. itype(i+3).eq.21
-     &    .or. itype(i+4).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+     &    .or. itype(i+3).eq.ntyp1
+     &    .or. itype(i+4).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1293,7 +1293,7 @@ C
         zmedi=c(3,i)+0.5d0*dzi
         num_conti=num_cont_hb(i)
         call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
-        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.21) 
+        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
      &    call eturn4(i,eello_turn4)
         num_cont_hb(i)=num_conti
       enddo   ! i
@@ -1301,7 +1301,7 @@ c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
       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
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1314,7 +1314,7 @@ c
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         num_conti=num_cont_hb(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
           call eelecij_scale(i,j,ees,evdw1,eel_loc)
         enddo ! j
         num_cont_hb(i)=num_conti
@@ -2000,7 +2000,7 @@ c      write (iout,*) "iatel_s_vdw",iatel_s_vdw,
 c     & " iatel_e_vdw",iatel_e_vdw
       call flush(iout)
       do i=iatel_s_vdw,iatel_e_vdw
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+        if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2015,7 +2015,7 @@ c        write (iout,*) 'i',i,' ielstart',ielstart_vdw(i),
 c     &   ' ielend',ielend_vdw(i)
         call flush(iout)
         do j=ielstart_vdw(i),ielend_vdw(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
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
@@ -2088,7 +2088,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       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)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -2098,7 +2098,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
 
         do j=iscpstart(i,iint),iscpend(i,iint)
           itypj=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
@@ -2189,7 +2189,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       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)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -2199,7 +2199,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
 
         do j=iscpstart(i,iint),iscpend(i,iint)
           itypj=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

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index f2f6372..0ce1a7b 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1026,7 +1026,7 @@ c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=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)
@@ -1041,7 +1041,7 @@ 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
@@ -1179,7 +1179,7 @@ c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=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)
@@ -1190,7 +1190,7 @@ 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
@@ -1272,7 +1272,7 @@ 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)
@@ -1289,7 +1289,7 @@ 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
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -1392,7 +1392,7 @@ c     if (icall.eq.0) lprn=.false.
       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)
@@ -1411,7 +1411,7 @@ 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
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
 c            write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@ -1537,7 +1537,7 @@ c     if (icall.eq.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)
@@ -1554,7 +1554,7 @@ 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
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             sig0ij=sigma(itypi,itypj)
@@ -1785,7 +1785,7 @@ cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       evdw=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)
@@ -1798,7 +1798,7 @@ 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
@@ -1866,7 +1866,7 @@ cd      write(iout,*) 'In EELEC_soft_sphere'
       eello_turn4=0.0d0
       ind=0
       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
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -1876,7 +1876,7 @@ cd      write(iout,*) 'In EELEC_soft_sphere'
         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
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
@@ -2755,8 +2755,8 @@ C
 C Loop over i,i+2 and i,i+3 pairs of the peptide groups
 C
       do i=iturn3_start,iturn3_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21 
-     &  .or. itype(i+2).eq.21 .or. itype(i+3).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+     &  .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2772,9 +2772,9 @@ C
         num_cont_hb(i)=num_conti
       enddo
       do i=iturn4_start,iturn4_end
-        if (itype(i).eq.21 .or. itype(i+1).eq.21
-     &    .or. itype(i+3).eq.21
-     &    .or. itype(i+4).eq.21) cycle
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+     &    .or. itype(i+3).eq.ntyp1
+     &    .or. itype(i+4).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2786,7 +2786,7 @@ C
         zmedi=c(3,i)+0.5d0*dzi
         num_conti=num_cont_hb(i)
         call eelecij(i,i+3,ees,evdw1,eel_loc)
-        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.21) 
+        if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
      &   call eturn4(i,eello_turn4)
         num_cont_hb(i)=num_conti
       enddo   ! i
@@ -2794,7 +2794,7 @@ c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
       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
         dxi=dc(1,i)
         dyi=dc(2,i)
         dzi=dc(3,i)
@@ -2808,7 +2808,7 @@ c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         num_conti=num_cont_hb(i)
         do j=ielstart(i),ielend(i)
 c          write (iout,*) i,j,itype(i),itype(j)
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) cycle
+          if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1) cycle
           call eelecij(i,j,ees,evdw1,eel_loc)
         enddo ! j
         num_cont_hb(i)=num_conti
@@ -3802,7 +3802,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       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)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -3811,7 +3811,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
-          if (itype(j).eq.21) cycle
+          if (itype(j).eq.ntyp1) cycle
           itypj=iabs(itype(j))
 C Uncomment following three lines for SC-p interactions
 c         xj=c(1,nres+j)-xi
@@ -3898,7 +3898,7 @@ C
 cd    print '(a)','Enter ESCP'
 cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
       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)
         xi=0.5D0*(c(1,i)+c(1,i+1))
         yi=0.5D0*(c(2,i)+c(2,i+1))
@@ -3908,7 +3908,7 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
 
         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
@@ -4180,7 +4180,7 @@ c
       estr=0.0d0
       estr1=0.0d0
       do i=ibondp_start,ibondp_end
-        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)
@@ -4205,7 +4205,7 @@ c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
 c
       do i=ibond_start,ibond_end
         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)
@@ -4278,7 +4278,7 @@ c      time12=1.0d0
       etheta=0.0D0
 c     write (*,'(a,i2)') 'EBEND ICG=',icg
       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)
@@ -4295,7 +4295,7 @@ 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)
           if (phii.ne.phii) phii=150.0
@@ -4308,7 +4308,7 @@ 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)
           if (phii1.ne.phii1) phii1=150.0
@@ -4516,7 +4516,7 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       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
@@ -4526,7 +4526,7 @@ C
           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
@@ -4546,7 +4546,7 @@ C
             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
@@ -4704,7 +4704,7 @@ 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
@@ -5003,7 +5003,7 @@ 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)))
@@ -5431,8 +5431,8 @@ c      lprn=.true.
       etors=0.0D0
       do i=iphi_start,iphi_end
       etors_ii=0.0D0
-        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)
@@ -5528,8 +5528,8 @@ 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
         etors_ii=0.0D0
          if (iabs(itype(i)).eq.20) then
          iblock=2
@@ -5629,8 +5629,8 @@ C Set lprn=.true. for debugging
 c     lprn=.true.
       etors_d=0.0D0
       do i=iphid_start,iphid_end
-        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
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
@@ -5709,7 +5709,7 @@ 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/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index 47e8c7e..f12d33a 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -91,7 +91,7 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       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 (iunit,'(a)') 'TER'
@@ -111,12 +111,12 @@ cmodel      write (iunit,'(a5,i6)') 'MODEL',1
       enddo
       write (iunit,'(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 (iunit,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 (iunit,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 (iunit,30) ica(i),ica(i)+1
         endif
       enddo

diff --git a/source/unres/src_MD-M/int_to_cart.f b/source/unres/src_MD-M/int_to_cart.f
index 55997f4..9208a80 100644 (file)
--- a/source/unres/src_MD-M/int_to_cart.f
+++ b/source/unres/src_MD-M/int_to_cart.f
@@ -106,7 +106,7 @@ c  Settind dE/ddnres-1
         enddo
 c   The side-chain vector derivatives
         do i=2,nres-1
-         if(itype(i).ne.10 .and. itype(i).ne.21) then  
+         if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then       
             do j=1,3   
               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)

diff --git a/source/unres/src_MD-M/intcartderiv.F b/source/unres/src_MD-M/intcartderiv.F
index 61a423b..33d4a50 100644 (file)
--- a/source/unres/src_MD-M/intcartderiv.F
+++ b/source/unres/src_MD-M/intcartderiv.F
@@ -47,10 +47,10 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
         do j=1,3
           dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
      &   vbld(i-1)
-          if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+          if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
           dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
      &   vbld(i)
-          if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+          if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
         enddo
       enddo
       
@@ -88,7 +88,7 @@ c    Obtaining the gamma derivatives from sine derivative
             ctgt=cost/sint
             ctgt1=cost1/sint1
             cosg_inv=1.0d0/cosg
-            if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+            if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
            dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
      &        -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
             dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
@@ -106,7 +106,7 @@ c Bug fixed 3/24/05 (AL)
 c   Obtaining the gamma derivatives from cosine derivative
         else
            do j=1,3
-           if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+           if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
            dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
      &    dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
      &     dc_norm(j,i-3))/vbld(i-2)
@@ -130,7 +130,7 @@ c   Derivatives of side-chain angles alpha and omega
 #else
         do i=2,nres-1          
 #endif
-          if(itype(i).ne.10 .and. itype(i).ne.21) then   
+          if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then        
              fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
              fac6=fac5/vbld(i)
              fac7=fac5*fac5

diff --git a/source/unres/src_MD-M/lagrangian_lesyng.F b/source/unres/src_MD-M/lagrangian_lesyng.F
index f9a48fc..9611f90 100644 (file)
--- a/source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/source/unres/src_MD-M/lagrangian_lesyng.F
@@ -46,7 +46,7 @@ c-------------------------------------------------------------------------
       enddo
       if (lprn) write (iout,*) "Potential forces sidechain"
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)') 
      &       i,(-gcart(j,i),j=1,3)
           do j=1,3
@@ -69,7 +69,7 @@ c-------------------------------------------------------------------------
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             ind=ind+1
             d_a(j,i+nres)=d_a_work(ind)
@@ -212,13 +212,13 @@ c  Diagonal elements of the dX part of A and the respective friction coefficient
       m1=nct-nnt+1
       ind=0
       ind1=0
-      msc(21)=1.0d0
+      msc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m
         iti=itype(i)
         massvec(ii)=msc(iti)
-        if (iti.ne.10 .and. iti.ne.21) then
+        if (iti.ne.10 .and. iti.ne.ntyp1) then
           ind1=ind1+1
           ii1= ind1+m1
           A(ii,ii1)=1.0d0

diff --git a/source/unres/src_MD-M/moments.f b/source/unres/src_MD-M/moments.f
index 50f4d8b..5992773 100644 (file)
--- a/source/unres/src_MD-M/moments.f
+++ b/source/unres/src_MD-M/moments.f
@@ -96,7 +96,7 @@ c   calculating the center of the mass of the protein
         
                                
         do i=nnt,nct
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            iti=iabs(itype(i))           
            inres=i+nres
           Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
@@ -179,7 +179,7 @@ c   Resetting the velocities
           enddo
         enddo
         do i=nnt,nct 
-        if(itype(i).ne.10 .and. itype(i).ne.21) then
+        if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            inres=i+nres
            call vecpr(vrot(1),dc(1,inres),vp)                   
           do j=1,3
@@ -249,7 +249,7 @@ c  Calculate the angular momentum
          do j=1,3
            pr(j)=c(j,inres)-cm(j)          
          enddo
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            do j=1,3
              v(j)=incr(j)+d_t(j,inres)
            enddo
@@ -265,7 +265,7 @@ c     &     " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
             L(j)=L(j)+msc(iti)*vp(j)
          enddo
 c         write (iout,*) "L",(l(j),j=1,3)
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             v(j)=incr(j)+d_t(j,inres)
            enddo
@@ -307,7 +307,7 @@ c------------------------------------------------------------------------------
          endif
          amas=msc(iabs(itype(i)))
          summas=summas+amas                     
-         if (itype(i).ne.10 .and. itype(i).ne.21) then
+         if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
            do j=1,3
              vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
            enddo

diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F
index 973ef16..db10d83 100644 (file)
--- a/source/unres/src_MD-M/readpdb.F
+++ b/source/unres/src_MD-M/readpdb.F
@@ -45,7 +45,7 @@ crc----------------------------------------
         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
           if (unres_pdb) then
@@ -78,7 +78,7 @@ 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          
@@ -117,7 +117,7 @@ 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
@@ -138,7 +138,7 @@ 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
         if (unres_pdb) then
           c(1,nres)=c(1,nres-1)+3.8d0
           c(2,nres)=c(2,nres-1)
@@ -160,7 +160,7 @@ 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
         if (unres_pdb) then
@@ -213,7 +213,7 @@ 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)
@@ -348,7 +348,7 @@ c---------------------------------------------------------------------------
 #endif
       do i=1,nres-1
         iti=itype(i)
-        if (iti.ne.21 .and. itype(i+1).ne.21 .and. 
+        if (iti.ne.ntyp1 .and. itype(i+1).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
 ctest          stop
@@ -431,7 +431,7 @@ c-------------------------------------------------------------------------------
         enddo
       enddo
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
           enddo
@@ -451,7 +451,7 @@ c-------------------------------------------------------------------------------
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
         it=itype(i)
-        if (it.ne.10 .and. itype(i).ne.21) then
+        if (it.ne.10 .and. itype(i).ne.ntyp1) then
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
 c   x_prime, y_prime and z_prime 

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 75c418a..70bacea 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -717,7 +717,7 @@ c        print *,'Finished reading pdb data'
          maxsi=1000
          do i=2,nres-1
           iti=itype(i)
-          if (iti.ne.10 .and. itype(i).ne.21) then
+          if (iti.ne.10 .and. itype(i).ne.ntyp1) then
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
@@ -759,9 +759,9 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #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
@@ -824,8 +824,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      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
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup
@@ -942,7 +942,7 @@ C initial geometry.
               enddo
             enddo
             do i=nnt,nct
-              if (itype(i).ne.10 .and. itype(i).ne.21) then
+              if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
                 do j=1,3
                   dc(j,i+nres)=c(j,i+nres)-c(j,i) 
                   dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
@@ -1212,7 +1212,7 @@ c
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc(j,i+nres)=c(j,i+nres)-c(j,i)
             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
@@ -1292,7 +1292,7 @@ C Set up variable list.
       nvar=ntheta+nphi
       nside=0
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
          nside=nside+1
           ialph(i,1)=nvar+nside
          ialph(nside,2)=i

diff --git a/source/unres/src_MD-M/sc_move.F b/source/unres/src_MD-M/sc_move.F
index 5287de8..2082e98 100644 (file)
--- a/source/unres/src_MD-M/sc_move.F
+++ b/source/unres/src_MD-M/sc_move.F
@@ -211,7 +211,7 @@ c     Define what is meant by "neighbouring side-chain"
 
 c     Don't do glycine or ends
       i=itype(res_pick)
-      if (i.eq.10 .or. i.eq.21) return
+      if (i.eq.10 .or. i.eq.ntyp1) return
 
 c     Freeze everything (later will relax only selected side-chains)
       mask_r=.true.

diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F
index 3ad7650..6427551 100644 (file)
--- a/source/unres/src_MD-M/stochfric.F
+++ b/source/unres/src_MD-M/stochfric.F
@@ -39,7 +39,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             d_t_work(ind+j)=d_t(j,i+nres)
           enddo
@@ -68,7 +68,7 @@
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             friction(j,i+nres)=fric_work(ind+j)
           enddo
@@ -215,7 +215,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         do j=1,3
           ff(j)=ff(j)+force(j,i)
         enddo
-        if (itype(i+1).ne.21) then
+        if (itype(i+1).ne.ntyp1) then
           do j=1,3
             stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
             ff(j)=ff(j)+force(j,i+nres+1)
@@ -226,7 +226,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         stochforc(j,0)=ff(j)+force(j,nnt+nres)
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             stochforc(j,i+nres)=force(j,i+nres)
           enddo
@@ -244,7 +244,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         ind=ind+3
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             stochforcvec(ind+j)=stochforc(j,i+nres)
           enddo
@@ -355,7 +355,7 @@ c  Load the friction coefficients corresponding to peptide groups
 c  Load the friction coefficients corresponding to side chains
       m=nct-nnt
       ind=0
-      gamsc(21)=1.0d0
+      gamsc(ntyp1)=1.0d0
       do i=nnt,nct
         ind=ind+1
         ii = ind+m

diff --git a/source/unres/src_MD-M/thread.F b/source/unres/src_MD-M/thread.F
index 9f169a0..f713744 100644 (file)
--- a/source/unres/src_MD-M/thread.F
+++ b/source/unres/src_MD-M/thread.F
@@ -146,14 +146,14 @@ cd      call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
 cd             non_conv) 
 cd      write (iout,'(a,f10.5)') 
 cd   &  'Initial RMS deviation from reference structure:',rms
-        if (itype(nres).eq.21) then
+        if (itype(nres).eq.ntyp1) then
           do j=1,3
             dcj=c(j,nres-2)-c(j,nres-3)
             c(j,nres)=c(j,nres-1)+dcj
             c(j,2*nres)=c(j,nres)
           enddo
         endif
-        if (itype(1).eq.21) then
+        if (itype(1).eq.ntyp1) then
           do j=1,3
             dcj=c(j,4)-c(j,3)
             c(j,1)=c(j,2)-dcj

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index e0c61d8..cc43a72 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5990,14 +5990,14 @@ 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/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f
index 73e8384..1051218 100644 (file)
--- a/source/unres/src_MD/int_to_cart.f
+++ b/source/unres/src_MD/int_to_cart.f
@@ -131,7 +131,7 @@ c          write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
 c       enddo
        if (nres.lt.2) return
        if ((nres.lt.3).and.(itype(1).eq.10)) return
-       if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+       if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
         do j=1,3
 cc Derviative was calculated for oposite vector of side chain therefore
 c there is "-" sign before gloc_sc
@@ -139,7 +139,7 @@ c there is "-" sign before gloc_sc
      &     dtauangle(j,1,1,3)
          gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
      &     dtauangle(j,1,2,3)
-          if ((itype(2).ne.10).and.(itype(2).ne.21)) then
+          if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
          gxcart(j,1)= gxcart(j,1)
      &               -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
          gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
@@ -147,7 +147,7 @@ c there is "-" sign before gloc_sc
           endif
        enddo
        endif
-         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
+         if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
      & then
          do j=1,3
          gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
@@ -159,10 +159,10 @@ c     &     +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
      
 c     Calculating the remainder of dE/ddc2
        do j=1,3
-         if((itype(2).ne.10).and.(itype(2).ne.21)) then
+         if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
            if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
      &                         gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
-        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
+        if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1)) then
            gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
 cc                  the   - above is due to different vector direction
            gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
@@ -175,7 +175,7 @@ c          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
 c           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
           endif
          endif
-         if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+         if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
           gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
 c           write(iout,*)  gloc_sc(1,0,icg),dtauangle(j,1,3,3)
          endif
@@ -235,7 +235,7 @@ c     &    dtauangle(j,2,2,i+2)
 c  Setting dE/ddnres-1       
       if(nres.ge.4) then
          do j=1,3
-         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
+         if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
          gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
      &    *dtauangle(j,2,3,nres)
 c          write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
@@ -244,18 +244,18 @@ c     &     dtauangle(j,2,3,nres), gxcart(j,nres-1)
         gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
      &    *dtauangle(j,3,3,nres)
           endif
-         if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+         if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
         gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
      &    *dtauangle(j,3,1,nres+1)
         gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
      &    *dtauangle(j,3,2,nres+1)
           endif
          endif
-         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
+         if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
      &   dtauangle(j,1,3,nres)
          endif
-          if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+          if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
             gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
      &     dtauangle(j,2,2,nres+1)
 c           write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),

diff --git a/source/unres/src_MD/intcartderiv.F b/source/unres/src_MD/intcartderiv.F
index c220540..5da4fc7 100644 (file)
--- a/source/unres/src_MD/intcartderiv.F
+++ b/source/unres/src_MD/intcartderiv.F
@@ -52,7 +52,7 @@ c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
 #else
       do i=3,nres
 #endif
-      if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+      if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
         cost1=dcos(omicron(1,i))
        sint1=sqrt(1-cost1*cost1)
         cost2=dcos(omicron(2,i))
@@ -155,7 +155,7 @@ Calculate derivative of Tauangle
 #else
       do i=3,nres
 #endif
-       if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+       if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
 cc dtauangle(j,intertyp,dervityp,residue number)
 cc INTERTYP=1 SC...Ca...Ca..Ca
 c the conventional case
@@ -230,7 +230,7 @@ CC Second case Ca...Ca...Ca...SC
 #else
       do i=4,nres
 #endif
-       if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+       if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
 c the conventional case
         sint=dsin(omicron(1,i))
         sint1=dsin(theta(i-1))
@@ -305,8 +305,8 @@ CCC third case SC...Ca...Ca...SC
       do i=3,nres
 #endif
 c the conventional case
-      if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
-     &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+      if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+     &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
         sint=dsin(omicron(1,i))
         sint1=dsin(omicron(2,i-1))
         sing=dsin(tauangle(3,i))

diff --git a/source/unres/src_MD/readpdb.F b/source/unres/src_MD/readpdb.F
index 563941b..1d8c3fb 100644 (file)
--- a/source/unres/src_MD/readpdb.F
+++ b/source/unres/src_MD/readpdb.F
@@ -62,7 +62,7 @@ C Start new residue.
               ishift=ires-1
               if (res.ne.'GLY' .and. res.ne. 'ACE') then
                 ishift=ishift-1
-                itype(1)=21
+                itype(1)=ntyp1
               endif
               ibeg=0          
             endif
@@ -102,7 +102,7 @@ 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
         if (unres_pdb) then
           c(1,nres)=c(1,nres-1)+3.8d0
           c(2,nres)=c(2,nres-1)
@@ -124,7 +124,7 @@ 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
         if (unres_pdb) then

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 7050dab..25a4bc0 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -940,9 +940,9 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #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
@@ -1005,8 +1005,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      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
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup

diff --git a/source/unres/src_MD/sc_move.F b/source/unres/src_MD/sc_move.F
index 74e9bf2..274767b 100644 (file)
--- a/source/unres/src_MD/sc_move.F
+++ b/source/unres/src_MD/sc_move.F
@@ -213,7 +213,7 @@ c     Define what is meant by "neighbouring side-chain"
 
 c     Don't do glycine or ends
       i=itype(res_pick)
-      if (i.eq.10 .or. i.eq.21) return
+      if (i.eq.10 .or. i.eq.ntyp1) return
 
 c     Freeze everything (later will relax only selected side-chains)
       mask_r=.true.

diff --git a/source/unres/src_MD/stochfric.F b/source/unres/src_MD/stochfric.F
index e1d3c26..cda93c3 100644 (file)
--- a/source/unres/src_MD/stochfric.F
+++ b/source/unres/src_MD/stochfric.F
@@ -223,7 +223,7 @@ c Compute the stochastic forces acting on virtual-bond vectors.
         do j=1,3
           ff(j)=ff(j)+force(j,i)
         enddo
-        if (itype(i+1).ne.21) then
+        if (itype(i+1).ne.ntyp1) then
           do j=1,3
             stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
             ff(j)=ff(j)+force(j,i+nres+1)

diff --git a/source/unres/src_MD/thread.F b/source/unres/src_MD/thread.F
index 9f169a0..f713744 100644 (file)
--- a/source/unres/src_MD/thread.F
+++ b/source/unres/src_MD/thread.F
@@ -146,14 +146,14 @@ cd      call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
 cd             non_conv) 
 cd      write (iout,'(a,f10.5)') 
 cd   &  'Initial RMS deviation from reference structure:',rms
-        if (itype(nres).eq.21) then
+        if (itype(nres).eq.ntyp1) then
           do j=1,3
             dcj=c(j,nres-2)-c(j,nres-3)
             c(j,nres)=c(j,nres-1)+dcj
             c(j,2*nres)=c(j,nres)
           enddo
         endif
-        if (itype(1).eq.21) then
+        if (itype(1).eq.ntyp1) then
           do j=1,3
             dcj=c(j,4)-c(j,3)
             c(j,1)=c(j,2)-dcj