evdw=0.0D0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
- if (itypi.eq.21) cycle
+ if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
cd & 'iend=',iend(i,iint)
do j=istart(i,iint),iend(i,iint)
itypj=iabs(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
evdw=0.0D0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
- if (itypi.eq.21) cycle
+ if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
itypj=iabs(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
ind=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
- if (itypi.eq.21) cycle
+ if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(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)
ind=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
- if (itypi.eq.21) cycle
+ if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(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,
ind=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
- if (itypi.eq.21) cycle
+ if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(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)
evdw=0.0D0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
- if (itypi.eq.21) cycle
+ if (itypi.eq.ntyp1) cycle
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
cd & 'iend=',iend(i,iint)
do j=istart(i,iint),iend(i,iint)
itypj=iabs(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
eello_turn4=0.0d0
ind=0
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)
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(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
ind=ind+1
iteli=itel(i)
itelj=itel(j)
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)
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)
zmedi=c(3,i)+0.5d0*dzi
num_conti=num_cont_hb(i)
call eelecij(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
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)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
c write (iout,*) i,j,itype(i),itype(j)
- 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(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
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))
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
- if (itype(j).eq.21) cycle
+ if (itype(j).eq.ntyp1) cycle
itypj=iabs(itype(j))
C Uncomment following three lines for SC-p interactions
c xj=c(1,nres+j)-xi
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))
do j=iscpstart(i,iint),iscpend(i,iint)
itypj=iabs(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
estr=0.0d0
estr1=0.0d0
do i=ibondp_start,ibondp_end
- if (itype(i-1).eq.21 .or. itype(i).eq.21) then
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
do j=1,3
gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
c
do i=ibond_start,ibond_end
iti=iabs(itype(i))
- if (iti.ne.10 .and. iti.ne.21) then
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
nbi=nbondterm(iti)
if (nbi.eq.1) then
diff=vbld(i+nres)-vbldsc0(1,iti)
etheta=0.0D0
c write (*,'(a,i2)') 'EBEND ICG=',icg
do i=ithet_start,ithet_end
- if (itype(i-1).eq.21) cycle
+ if (itype(i-1).eq.ntyp1) cycle
C Zero the energy function and its derivative at 0 or pi.
call splinthet(theta(i),0.5d0*delta,ss,ssd)
it=itype(i-1)
ichir22=isign(1,itype(i))
endif
- if (i.gt.3 .and. itype(i-2).ne.21) then
+ if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
y(1)=0.0D0
y(2)=0.0D0
endif
- if (i.lt.nres .and. itype(i).ne.21) then
+ if (i.lt.nres .and. itype(i).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
- if (itype(i-1).eq.21) cycle
+ if (itype(i-1).eq.ntyp1) cycle
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.21) then
+ if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres .and. itype(i).ne.21) then
+ if (i.lt.nres .and. itype(i).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
c write (iout,'(a)') 'ESC'
do i=loc_start,loc_end
it=itype(i)
- if (it.eq.21) cycle
+ if (it.eq.ntyp1) cycle
if (it.eq.10) goto 1
nlobit=nlob(iabs(it))
c print *,'i=',i,' it=',it,' nlobit=',nlobit
delta=0.02d0*pi
escloc=0.0D0
do i=loc_start,loc_end
- if (itype(i).eq.21) cycle
+ if (itype(i).eq.ntyp1) cycle
costtab(i+1) =dcos(theta(i+1))
sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
etors=0.0D0
do i=iphi_start,iphi_end
etors_ii=0.0D0
- if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1) cycle
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
phii=phi(i)
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
- if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21) cycle
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1) cycle
etors_ii=0.0D0
if (iabs(itype(i)).eq.20) then
iblock=2
c lprn=.true.
etors_d=0.0D0
do i=iphid_start,iphid_end
- if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
do i=iphi_start,iphi_end
- if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle
esccor_ii=0.0D0
itori=iabs(itype(i-2))
itori1=iabs(itype(i-1))