X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_p_new_barrier.F;h=ba7cbd8bf6ae65e67eecaf05d3e8074cd24885ac;hb=cf4da5a9f21b849afd840360ba40787a35583c71;hp=44023d05011ce004f21e1439b6f41d07cb0dd2e4;hpb=946fab962642f90563ed751be8d845abc23f7457;p=unres.git 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 --- 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))