Adam's corrections

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

diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F
index 44023d0..ba7cbd8 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F
@@ -1471,7 +1471,7 @@ C
 #endif
       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 fcont,fprimcont
@@ -1479,9 +1479,9 @@ C
 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))
@@ -1644,7 +1644,7 @@ 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
@@ -1652,9 +1652,9 @@ 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))
@@ -1744,7 +1744,7 @@ 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,
      & sss1,sssgrad1
       double precision sscale,sscagrad
@@ -1760,9 +1760,9 @@ 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))
@@ -1884,7 +1884,7 @@ C
       logical lprn
       integer xshift,yshift,zshift,subchap
       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,
@@ -1903,9 +1903,9 @@ C      do xshift=-1,1
 C      do yshift=-1,1
 C      do zshift=-1,1
 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))
@@ -2207,7 +2207,7 @@ c     &        " eps3rt",eps3rt," eps1",eps1," e1",e1," e2",e2
             endif
 
             if (energy_dec) write (iout,'(a,2i5,3f10.5)') 
-     &                    'r sss evdw',i,j,rij,sss,evdwij
+     &                    'r sss evdw',i,j,1.0d0/rij,sss,evdwij
 
 C Calculate gradient components.
             e1=e1*eps1*eps2rt**2*eps3rt**2
@@ -2267,7 +2267,7 @@ C
       common /srutu/ icall
       logical lprn
       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,r0ij,
      & xi,yi,zi,fac_augm,e_augm
       double precision fracinbuf,sslipi,evdwij_przed_tri,sig0ij,
@@ -2281,9 +2281,9 @@ 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))
@@ -2639,9 +2639,9 @@ c      include 'COMMON.CONTACTS'
 cd    print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
       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))
@@ -3873,9 +3873,9 @@ c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
 c
 CTU KURWA
 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)
 C        do i=75,75
 c        if (i.le.1) cycle
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
@@ -5579,9 +5579,9 @@ C      do xshift=-1,1
 C      do yshift=-1,1
 C      do zshift=-1,1
 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))
@@ -5776,7 +5776,7 @@ C
       include 'COMMON.SPLITELE'
       integer xshift,yshift,zshift
       double precision ggg(3)
-      integer i,iint,j,k,iteli,itypj,subchap,icont
+      integer i,iint,j,k,iteli,itypj,subchap,ikont
       double precision xi,yi,zi,xj,yj,zj,rrij,sss1,sssgrad1,
      & fac,e1,e2,rij
       double precision evdw2,evdw2_14,evdwij
@@ -5793,9 +5793,9 @@ C      do yshift=-1,1
 C      do zshift=-1,1
       if (energy_dec) write (iout,*) "escp:",r_cut_int,rlamb
 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))