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Mergowanie adasko do bartek
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new-sep_barrier.F
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)
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)
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)
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
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)
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)
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)
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
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)
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)
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)
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
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)
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)
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)
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
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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,
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)
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)
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)
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,
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)
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)
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)
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)
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)
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)
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)
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)
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
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)
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
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)
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)
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
& 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
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)
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)
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
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
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)
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)
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)
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
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))
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)
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
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
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))
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)
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
C Uncomment following three lines for SC-p interactions
c xj=c(1,nres+j)-xi
c yj=c(2,nres+j)-yi