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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
f2f6372
..
0ce1a7b
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-1026,7
+1026,7
@@
c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
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)
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
@@
-1041,7
+1041,7
@@
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=iabs(itype(j))
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
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
@@
-1179,7
+1179,7
@@
c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
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)
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
@@
-1190,7
+1190,7
@@
C
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
itypj=iabs(itype(j))
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
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
@@
-1272,7
+1272,7
@@
c endif
ind=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
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)
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
@@
-1289,7
+1289,7
@@
C
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
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)
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
chi1=chi(itypi,itypj)
@@
-1392,7
+1392,7
@@
c if (icall.eq.0) lprn=.false.
ind=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
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)
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
@@
-1411,7
+1411,7
@@
C
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
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,
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
c write (iout,*) "j",j,dsc_inv(itypj),dscj_inv,
@@
-1537,7
+1537,7
@@
c if (icall.eq.0) lprn=.true.
ind=0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
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)
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
@@
-1554,7
+1554,7
@@
C
do j=istart(i,iint),iend(i,iint)
ind=ind+1
itypj=iabs(itype(j))
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)
c dscj_inv=dsc_inv(itypj)
dscj_inv=vbld_inv(j+nres)
sig0ij=sigma(itypi,itypj)
@@
-1785,7
+1785,7
@@
cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
evdw=0.0D0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
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)
itypi1=iabs(itype(i+1))
xi=c(1,nres+i)
yi=c(2,nres+i)
@@
-1798,7
+1798,7
@@
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=iabs(itype(j))
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
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
@@
-1866,7
+1866,7
@@
cd write(iout,*) 'In EELEC_soft_sphere'
eello_turn4=0.0d0
ind=0
do i=iatel_s,iatel_e
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)
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
@@
-1876,7
+1876,7
@@
cd write(iout,*) 'In EELEC_soft_sphere'
num_conti=0
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
do j=ielstart(i),ielend(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)
ind=ind+1
iteli=itel(i)
itelj=itel(j)
@@
-2755,8
+2755,8
@@
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)
@@
-2772,9
+2772,9
@@
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)
@@
-2786,7
+2786,7
@@
C
zmedi=c(3,i)+0.5d0*dzi
num_conti=num_cont_hb(i)
call eelecij(i,i+3,ees,evdw1,eel_loc)
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
& call eturn4(i,eello_turn4)
num_cont_hb(i)=num_conti
enddo ! i
@@
-2794,7
+2794,7
@@
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)
@@
-2808,7
+2808,7
@@
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,j,itype(i),itype(j)
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
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
@@
-3802,7
+3802,7
@@
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))
@@
-3811,7
+3811,7
@@
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
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
itypj=iabs(itype(j))
C Uncomment following three lines for SC-p interactions
c xj=c(1,nres+j)-xi
@@
-3898,7
+3898,7
@@
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))
@@
-3908,7
+3908,7
@@
cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
do j=iscpstart(i,iint),iscpend(i,iint)
itypj=iabs(itype(j))
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
C Uncomment following three lines for SC-p interactions
c xj=c(1,nres+j)-xi
c yj=c(2,nres+j)-yi
@@
-4180,7
+4180,7
@@
c
estr=0.0d0
estr1=0.0d0
do i=ibondp_start,ibondp_end
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)
estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
do j=1,3
gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
@@
-4205,7
+4205,7
@@
c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
c
do i=ibond_start,ibond_end
iti=iabs(itype(i))
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)
nbi=nbondterm(iti)
if (nbi.eq.1) then
diff=vbld(i+nres)-vbldsc0(1,iti)
@@
-4278,7
+4278,7
@@
c time12=1.0d0
etheta=0.0D0
c write (*,'(a,i2)') 'EBEND ICG=',icg
do i=ithet_start,ithet_end
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)
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)
@@
-4295,7
+4295,7
@@
C Zero the energy function and its derivative at 0 or pi.
ichir22=isign(1,itype(i))
endif
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
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
@@
-4308,7
+4308,7
@@
C Zero the energy function and its derivative at 0 or pi.
y(1)=0.0D0
y(2)=0.0D0
endif
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
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
@@
-4516,7
+4516,7
@@
C
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
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
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
@@
-4526,7
+4526,7
@@
C
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
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
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
@@
-4546,7
+4546,7
@@
C
sinph1(k)=0.0d0
enddo
endif
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
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
@@
-4704,7
+4704,7
@@
C ALPHA and OMEGA.
c write (iout,'(a)') 'ESC'
do i=loc_start,loc_end
it=itype(i)
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
if (it.eq.10) goto 1
nlobit=nlob(iabs(it))
c print *,'i=',i,' it=',it,' nlobit=',nlobit
@@
-5003,7
+5003,7
@@
C
delta=0.02d0*pi
escloc=0.0D0
do i=loc_start,loc_end
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)))
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)))
@@
-5431,8
+5431,8
@@
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
etors_ii=0.0D0
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)
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
phii=phi(i)
@@
-5528,8
+5528,8
@@
C Set lprn=.true. for debugging
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
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
etors_ii=0.0D0
if (iabs(itype(i)).eq.20) then
iblock=2
@@
-5629,8
+5629,8
@@
C Set lprn=.true. for debugging
c lprn=.true.
etors_d=0.0D0
do i=iphid_start,iphid_end
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))
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
@@
-5709,7
+5709,7
@@
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
do i=iphi_start,iphi_end
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))
esccor_ii=0.0D0
itori=iabs(itype(i-2))
itori1=iabs(itype(i-1))