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))
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))
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
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))
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
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))
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
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))
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)
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))
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,
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))
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,
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))
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,
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))
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
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))
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),
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
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)
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
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))