Adams corrections

[unres.git] / source / unres / src-HCD-5D / energy_p_new-sep_barrier.F

diff --git a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
index 0f37efe..c6c6832 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
@@ -81,16 +81,16 @@ C
 c      include 'COMMON.CONTACTS'
       double precision gg(3)
       double precision evdw,evdwij
-      integer i,j,k,itypi,itypj,itypi1,num_conti,iint,icont
+      integer i,j,k,itypi,itypj,itypi1,num_conti,iint,ikont
       double precision xi,yi,zi,xj,yj,zj,rij,eps0ij,fac,e1,e2,rrij,
      & sigij,r0ij,rcut,sss1,sssgrad1,sqrij
       double precision sscale,sscagrad
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -183,16 +183,16 @@ C
 c      include 'COMMON.CONTACTS'
       double precision gg(3)
       double precision evdw,evdwij
-      integer i,j,k,itypi,itypj,itypi1,num_conti,iint,icont
+      integer i,j,k,itypi,itypj,itypi1,num_conti,iint,ikont
       double precision xi,yi,zi,xj,yj,zj,rij,eps0ij,fac,e1,e2,rrij,
      & sigij,r0ij,rcut,sqrij,sss1,sssgrad1
       double precision sscale,sscagrad
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -280,7 +280,7 @@ C
       include "COMMON.SPLITELE"
       double precision gg(3)
       double precision evdw,evdwij
-      integer i,j,k,itypi,itypj,itypi1,iint,icont
+      integer i,j,k,itypi,itypj,itypi1,iint,ikont
       double precision xi,yi,zi,xj,yj,zj,rij,eps0ij,fac,e1,e2,rrij,
      & fac_augm,e_augm,r_inv_ij,r_shift_inv,sss1,sssgrad1
       logical scheck
@@ -288,9 +288,9 @@ C
 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -379,7 +379,7 @@ C
       include "COMMON.SPLITELE"
       double precision gg(3)
       double precision evdw,evdwij
-      integer i,j,k,itypi,itypj,itypi1,iint,icont
+      integer i,j,k,itypi,itypj,itypi1,iint,ikont
       double precision xi,yi,zi,xj,yj,zj,rij,eps0ij,fac,e1,e2,rrij,
      & fac_augm,e_augm,r_inv_ij,r_shift_inv,sss1,sssgrad1
       logical scheck
@@ -387,9 +387,9 @@ C
 c     print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -474,7 +474,7 @@ C
       integer icall
       common /srutu/ icall
       double precision evdw
-      integer itypi,itypj,itypi1,iint,ind,icont
+      integer itypi,itypj,itypi1,iint,ind,ikont
       double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi
       double precision sss1,sssgrad1
       double precision sscale,sscagrad
@@ -490,9 +490,9 @@ c     else
 c     endif
       ind=0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -601,7 +601,7 @@ C
       integer icall
       common /srutu/ icall
       double precision evdw
-      integer itypi,itypj,itypi1,iint,ind,icont
+      integer itypi,itypj,itypi1,iint,ind,ikont
       double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi
       double precision sscale,sscagrad
 c     double precision rrsave(maxdim)
@@ -616,9 +616,9 @@ c     else
 c     endif
       ind=0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -724,7 +724,7 @@ C
       logical lprn
       integer xshift,yshift,zshift
       double precision evdw
-      integer itypi,itypj,itypi1,iint,ind,icont
+      integer itypi,itypj,itypi1,iint,ind,ikont
       double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi
       double precision fracinbuf,sslipi,evdwij_przed_tri,sig0ij,
      & sslipj,ssgradlipj,ssgradlipi,dist_init,xj_safe,yj_safe,zj_safe,
@@ -739,9 +739,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.false.
       ind=0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -948,7 +948,7 @@ C
       logical lprn
       integer xshift,yshift,zshift
       double precision evdw
-      integer itypi,itypj,itypi1,iint,ind,icont
+      integer itypi,itypj,itypi1,iint,ind,ikont
       double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,xi,yi,zi
       double precision fracinbuf,sslipi,evdwij_przed_tri,sig0ij,
      & sslipj,ssgradlipj,ssgradlipi,dist_init,xj_safe,yj_safe,zj_safe,
@@ -963,9 +963,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.false.
       ind=0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -1167,7 +1167,7 @@ C
       integer icall
       common /srutu/ icall
       logical lprn
-      integer itypi,itypj,itypi1,iint,ind,icont
+      integer itypi,itypj,itypi1,iint,ind,ikont
       double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,r0ij,
      & xi,yi,zi,fac_augm,e_augm
       double precision fracinbuf,sslipi,evdwij_przed_tri,sig0ij,
@@ -1182,9 +1182,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.true.
       ind=0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -1309,7 +1309,7 @@ C
       integer icall
       common /srutu/ icall
       logical lprn
-      integer itypi,itypj,itypi1,iint,ind,icont
+      integer itypi,itypj,itypi1,iint,ind,ikont
       double precision eps0ij,epsi,sigm,fac,e1,e2,rrij,r0ij,
      & xi,yi,zi,fac_augm,e_augm
       double precision evdw
@@ -1324,9 +1324,9 @@ c     print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
 c     if (icall.eq.0) lprn=.true.
       ind=0
 c      do i=iatsc_s,iatsc_e
-      do icont=g_listscsc_start,g_listscsc_end
-        i=newcontlisti(icont)
-        j=newcontlistj(icont)
+      do ikont=g_listscsc_start,g_listscsc_end
+        i=newcontlisti(ikont)
+        j=newcontlistj(ikont)
         itypi=iabs(itype(i))
         if (itypi.eq.ntyp1) cycle
         itypi1=iabs(itype(i+1))
@@ -1511,7 +1511,7 @@ C
       include 'COMMON.TIME1'
       include 'COMMON.SHIELD'
       include "COMMON.SPLITELE"
-      integer icont
+      integer ikont
       dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
      &          erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
       double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
@@ -1661,9 +1661,9 @@ c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
 c      do i=iatel_s,iatel_e
-      do icont=g_listpp_start,g_listpp_end
-        i=newcontlistppi(icont)
-        j=newcontlistppj(icont)
+      do ikont=g_listpp_start,g_listpp_end
+        i=newcontlistppi(ikont)
+        j=newcontlistppj(ikont)
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
 C     &  .or. itype(i+2).eq.ntyp1
 C     &  .or. itype(i-1).eq.ntyp1
@@ -2734,16 +2734,16 @@ c      write (iout,*) "evdwpp_short"
       double precision xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,
      & dist_temp, dist_init,sss_grad
       double precision sscale,sscagrad
-      integer icont
+      integer ikont
       evdw1=0.0D0
 C      print *,"WCHODZE"
 c      write (iout,*) "iatel_s_vdw",iatel_s_vdw,
 c     & " iatel_e_vdw",iatel_e_vdw
 c      call flush(iout)
 c      do i=iatel_s_vdw,iatel_e_vdw
-      do icont=g_listpp_vdw_start,g_listpp_vdw_end
-        i=newcontlistpp_vdwi(icont)
-        j=newcontlistpp_vdwj(icont)
+      do ikont=g_listpp_vdw_start,g_listpp_vdw_end
+        i=newcontlistpp_vdwi(ikont)
+        j=newcontlistpp_vdwj(ikont)
         if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1) cycle
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -2889,7 +2889,7 @@ C
       double precision xj_safe,yj_safe,zj_safe,xj_temp,yj_temp,zj_temp,
      & dist_temp, dist_init
       double precision sscale,sscagrad
-      integer icont
+      integer ikont
       if (energy_dec) write (iout,*) "escp_long:",r_cut,rlamb
       evdw2=0.0D0
       evdw2_14=0.0d0
@@ -2899,9 +2899,9 @@ c      if (lprint_short)
 c     &  write (iout,*) 'ESCP_LONG iatscp_s=',iatscp_s,
 c     & ' iatscp_e=',iatscp_e
 c      do i=iatscp_s,iatscp_e
-      do icont=g_listscp_start,g_listscp_end
-        i=newcontlistscpi(icont)
-        j=newcontlistscpj(icont)
+      do ikont=g_listscp_start,g_listscp_end
+        i=newcontlistscpi(ikont)
+        j=newcontlistscpj(ikont)
         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))