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Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
author
Adam Kazimierz Sieradzan
<adasko@sun1.chem.univ.gda.pl>
Fri, 31 Aug 2012 08:40:36 +0000
(
04:40
-0400)
committer
Adam Kazimierz Sieradzan
<adasko@sun1.chem.univ.gda.pl>
Fri, 31 Aug 2012 08:40:36 +0000
(
04:40
-0400)
27 files changed:
source/cluster/wham/src-M/energy_p_new.F
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source/cluster/wham/src-M/geomout.F
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source/cluster/wham/src-M/readpdb.f
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source/cluster/wham/src-M/readrtns.F
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source/unres/src_MD-M/MD.F
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source/unres/src_MD-M/MD_A-MTS.F
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source/unres/src_MD-M/elecont.f
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source/unres/src_MD-M/energy_p_new-sep_barrier.F
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source/unres/src_MD-M/energy_p_new_barrier.F
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source/unres/src_MD-M/geomout.F
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source/unres/src_MD-M/int_to_cart.f
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source/unres/src_MD-M/intcartderiv.F
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source/unres/src_MD-M/lagrangian_lesyng.F
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source/unres/src_MD-M/moments.f
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source/unres/src_MD-M/readpdb.F
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source/unres/src_MD-M/readrtns_CSA.F
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source/unres/src_MD-M/sc_move.F
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source/unres/src_MD-M/stochfric.F
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source/unres/src_MD-M/thread.F
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source/unres/src_MD/energy_p_new_barrier.F
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source/unres/src_MD/int_to_cart.f
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source/unres/src_MD/intcartderiv.F
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source/unres/src_MD/readpdb.F
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source/unres/src_MD/readrtns.F
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source/unres/src_MD/sc_move.F
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source/unres/src_MD/stochfric.F
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source/unres/src_MD/thread.F
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diff --git
a/source/cluster/wham/src-M/energy_p_new.F
b/source/cluster/wham/src-M/energy_p_new.F
index
030de74
..
44bdc8d
100644
(file)
--- a/
source/cluster/wham/src-M/energy_p_new.F
+++ b/
source/cluster/wham/src-M/energy_p_new.F
@@
-364,7
+364,7
@@
cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
evdw_t=0.0d0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
evdw_t=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)
@@
-379,7
+379,7
@@
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
@@
-529,7
+529,7
@@
c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
evdw_t=0.0d0
do i=iatsc_s,iatsc_e
itypi=iabs(itype(i))
evdw_t=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)
@@
-540,7
+540,7
@@
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
@@
-633,7
+633,7
@@
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)
@@
-649,7
+649,7
@@
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
dscj_inv=vbld_inv(j+nres)
chi1=chi(itypi,itypj)
chi2=chi(itypj,itypi)
dscj_inv=vbld_inv(j+nres)
chi1=chi(itypi,itypj)
chi2=chi(itypj,itypi)
@@
-762,7
+762,7
@@
c if (icall.gt.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)
@@
-778,7
+778,7
@@
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
dscj_inv=vbld_inv(j+nres)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
dscj_inv=vbld_inv(j+nres)
sig0ij=sigma(itypi,itypj)
chi1=chi(itypi,itypj)
@@
-901,7
+901,7
@@
c if (icall.gt.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)
@@
-917,7
+917,7
@@
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
dscj_inv=vbld_inv(j+nres)
sig0ij=sigma(itypi,itypj)
r0ij=r0(itypi,itypj)
dscj_inv=vbld_inv(j+nres)
sig0ij=sigma(itypi,itypj)
r0ij=r0(itypi,itypj)
@@
-1806,7
+1806,7
@@
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
gcorr_loc(i)=0.0d0
enddo
do i=iatel_s,iatel_e
gcorr_loc(i)=0.0d0
enddo
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
if (itel(i).eq.0) goto 1215
dxi=dc(1,i)
dyi=dc(2,i)
if (itel(i).eq.0) goto 1215
dxi=dc(1,i)
dyi=dc(2,i)
@@
-1820,7
+1820,7
@@
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
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
if (itel(j).eq.0) goto 1216
ind=ind+1
iteli=itel(i)
if (itel(j).eq.0) goto 1216
ind=ind+1
iteli=itel(i)
@@
-2556,7
+2556,7
@@
C Cartesian derivatives
& +0.5d0*(pizda(1,1)+pizda(2,2))
enddo
endif
& +0.5d0*(pizda(1,1)+pizda(2,2))
enddo
endif
- else if (j.eq.i+3 .and. itype(i+2).ne.21) then
+ else if (j.eq.i+3 .and. itype(i+2).ne.ntyp1) then
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
C Fourth-order contributions
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
C Fourth-order contributions
@@
-2757,7
+2757,7
@@
cd print '(a)','Enter ESCP'
c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
c & ' scal14',scal14
do i=iatscp_s,iatscp_e
c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
c & ' scal14',scal14
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)
c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
iteli=itel(i)
c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
@@
-2770,7
+2770,7
@@
c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
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
@@
-3029,7
+3029,7
@@
c
estr=0.0d0
estr1=0.0d0
do i=nnt+1,nct
estr=0.0d0
estr1=0.0d0
do i=nnt+1,nct
- 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)
@@
-3053,7
+3053,7
@@
c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
c
do i=nnt,nct
iti=iabs(itype(i))
c
do i=nnt,nct
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)
@@
-3129,7
+3129,7
@@
c write (iout,*) "nres",nres
c write (*,'(a,i2)') 'EBEND ICG=',icg
c write (iout,*) ithet_start,ithet_end
do i=ithet_start,ithet_end
c write (*,'(a,i2)') 'EBEND ICG=',icg
c write (iout,*) ithet_start,ithet_end
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)
@@
-3145,7
+3145,7
@@
C Zero the energy function and its derivative at 0 or pi.
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
ichir21=isign(1,itype(i))
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)
icrc=0
#ifdef OSF
phii=phi(i)
icrc=0
@@
-3160,7
+3160,7
@@
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)
icrc=0
#ifdef OSF
phii1=phi(i+1)
icrc=0
@@
-3375,7
+3375,7
@@
C
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
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
@@
-3386,7
+3386,7
@@
CC Ta zmina jest niewlasciwa
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
@@
-3406,7
+3406,7
@@
CC Ta zmina jest niewlasciwa
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
@@
-3567,7
+3567,7
@@
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
@@
-3860,7
+3860,7
@@
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)))
@@
-4251,8
+4251,8
@@
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
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)
@@
-4336,8
+4336,8
@@
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
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
if (iabs(itype(i)).eq.20) then
iblock=2
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
if (iabs(itype(i)).eq.20) then
iblock=2
@@
-4435,8
+4435,8
@@
C Set lprn=.true. for debugging
c lprn=.true.
etors_d=0.0D0
do i=iphi_start,iphi_end-1
c lprn=.true.
etors_d=0.0D0
do i=iphi_start,iphi_end-1
- 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
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))
@@
-4518,7
+4518,7
@@
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=itype(i-2)
itori1=itype(i-1)
esccor_ii=0.0D0
itori=itype(i-2)
itori1=itype(i-1)
diff --git
a/source/cluster/wham/src-M/geomout.F
b/source/cluster/wham/src-M/geomout.F
index
5a61305
..
4ef656f
100644
(file)
--- a/
source/cluster/wham/src-M/geomout.F
+++ b/
source/cluster/wham/src-M/geomout.F
@@
-19,7
+19,7
@@
ires=0
do i=nnt,nct
iti=itype(i)
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
ichain=ichain+1
ires=0
write (ipdb,'(a)') 'TER'
@@
-38,12
+38,12
@@
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
enddo
write (ipdb,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1)
write (ipdb,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
write (ipdb,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (ipdb,30) ica(i),ica(i)+1
endif
enddo
write (ipdb,30) ica(i),ica(i)+1
endif
enddo
diff --git
a/source/cluster/wham/src-M/readpdb.f
b/source/cluster/wham/src-M/readpdb.f
index
62f3f2b
..
9b443b0
100644
(file)
--- a/
source/cluster/wham/src-M/readpdb.f
+++ b/
source/cluster/wham/src-M/readpdb.f
@@
-23,7
+23,7
@@
C geometry.
else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
- itype(ires_old)=21
+ itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
call sccenter(ires,iii,sccor)
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
call sccenter(ires,iii,sccor)
@@
-44,7
+44,7
@@
c write (iout,'(a80)') card
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
- itype(1)=21
+ itype(1)=ntyp1
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
@@
-81,7
+81,7
@@
C system
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@
-96,7
+96,7
@@
C Calculate the CM of the last side chain.
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
- itype(nres)=21
+ itype(nres)=ntyp1
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
@@
-112,7
+112,7
@@
C Calculate the CM of the last side chain.
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
nsup=nsup-1
nstart_sup=2
do j=1,3
nsup=nsup-1
nstart_sup=2
do j=1,3
diff --git
a/source/cluster/wham/src-M/readrtns.F
b/source/cluster/wham/src-M/readrtns.F
index
0140df4
..
1b4c911
100644
(file)
--- a/
source/cluster/wham/src-M/readrtns.F
+++ b/
source/cluster/wham/src-M/readrtns.F
@@
-207,9
+207,9
@@
C Convert sequence to numeric code
do i=1,nres
#ifdef PROCOR
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
#endif
itel(i)=0
#ifdef PROCOR
@@
-232,8
+232,8
@@
C Convert sequence to numeric code
nnt=1
nct=nres
print *,'NNT=',NNT,' NCT=',NCT
nnt=1
nct=nres
print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (nstart.lt.nnt) nstart=nnt
if (nend.gt.nct .or. nend.eq.0) nend=nct
write (iout,*) "nstart",nstart," nend",nend
if (nstart.lt.nnt) nstart=nnt
if (nend.gt.nct .or. nend.eq.0) nend=nct
write (iout,*) "nstart",nstart," nend",nend
diff --git
a/source/unres/src_MD-M/MD.F
b/source/unres/src_MD-M/MD.F
index
704947a
..
a28d660
100644
(file)
--- a/
source/unres/src_MD-M/MD.F
+++ b/
source/unres/src_MD-M/MD.F
@@
-189,7
+189,7
@@
c Variable time step algorithm.
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
v_work(ind)=d_t(j,i+nres)
do j=1,3
ind=ind+1
v_work(ind)=d_t(j,i+nres)
@@
-291,7
+291,7
@@
c------------------------------------------------
double precision difftol /1.0d-5/
nbond=nct-nnt
do i=nnt,nct
double precision difftol /1.0d-5/
nbond=nct-nnt
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) nbond=nbond+1
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) nbond=nbond+1
enddo
c
if (lprn1) then
enddo
c
if (lprn1) then
@@
-313,7
+313,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
ind1=ind1+1
do j=1,3
Bmat(ind+j,ind1)=dC_norm(j,i+nres)
ind1=ind1+1
do j=1,3
Bmat(ind+j,ind1)=dC_norm(j,i+nres)
@@
-390,7
+390,7
@@
c
Td(i)=Td(i)+vbl*Tmat(i,ind)
enddo
do k=nnt,nct
Td(i)=Td(i)+vbl*Tmat(i,ind)
enddo
do k=nnt,nct
- if (itype(k).ne.10 .and. itype(i).ne.21) then
+ if (itype(k).ne.10 .and. itype(i).ne.ntyp1) then
ind=ind+1
Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind)
endif
ind=ind+1
Td(i)=Td(i)+vbldsc0(1,itype(k))*Tmat(i,ind)
endif
@@
-423,7
+423,7
@@
c
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
zapas(ind)=-gxcart(j,i)+stochforcvec(ind)
do j=1,3
ind=ind+1
zapas(ind)=-gxcart(j,i)+stochforcvec(ind)
@@
-494,7
+494,7
@@
c
& i,(dC(j,i),j=1,3),xx
enddo
do i=nnt,nct
& i,(dC(j,i),j=1,3),xx
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
@@
-522,7
+522,7
@@
c do iter=1,maxiter
endif
enddo
do i=nnt,nct
endif
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
ind=ind+1
blen2 = scalar(dc(1,i+nres),dc(1,i+nres))
ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2
ind=ind+1
blen2 = scalar(dc(1,i+nres),dc(1,i+nres))
ppvec(ind)=2*vbldsc0(1,itype(i))**2-blen2
@@
-565,7
+565,7
@@
c do iter=1,maxiter
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc(j,i+nres)=zapas(ind+j)
dc_work(ind+j)=zapas(ind+j)
do j=1,3
dc(j,i+nres)=zapas(ind+j)
dc_work(ind+j)=zapas(ind+j)
@@
-609,7
+609,7
@@
c Building the chain from the newly calculated coordinates
& i,(dC(j,i),j=1,3),xx
enddo
do i=nnt,nct
& i,(dC(j,i),j=1,3),xx
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
ind=ind+1
xx=vbld(i+nres)-vbldsc0(1,itype(i))
write (iout,'(i5,3f10.5,5x,f10.5,e15.5)')
@@
-1178,7
+1178,7
@@
c forces).
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
inres=i+nres
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@
-1221,7
+1221,7
@@
c Applying velocity Verlet algorithm - step 1 to coordinates
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
adt=d_a_old(j,inres)*d_time
inres=i+nres
do j=1,3
adt=d_a_old(j,inres)*d_time
@@
-1258,7
+1258,7
@@
c Step 2 of the velocity Verlet algorithm: update velocities
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@
-1360,7
+1360,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
inres=i+nres
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@
-1436,7
+1436,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@
-1482,7
+1482,7
@@
c Side chains
do j=1,3
accel(j)=aux(j)
enddo
do j=1,3
accel(j)=aux(j)
enddo
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
enddo
do j=1,3
accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
enddo
@@
-1527,7
+1527,7
@@
c write (iout,*) "back",i,j,epdriftij
enddo
endif
c Side chains
enddo
endif
c Side chains
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
epdriftij=
& dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
do j=1,3
epdriftij=
& dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@
-1574,7
+1574,7
@@
c write(iout,*) "fact", fact
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
inres=i+nres
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
@@
-1933,7
+1933,7
@@
c Transfer to the d_t vector
do i=nnt,nct-1
do j=1,3
ind=ind+1
do i=nnt,nct-1
do j=1,3
ind=ind+1
- if (itype(i).ne.21 .and. itype(i+1).ne.21) then
+ if (itype(i).ne.ntyp1 .and. itype(i+1).ne.ntyp1) then
d_t(j,i)=d_t_work(ind)
else
d_t(j,i)=0.0d0
d_t(j,i)=d_t_work(ind)
else
d_t(j,i)=0.0d0
@@
-1941,7
+1941,7
@@
c Transfer to the d_t vector
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
d_t(j,i+nres)=d_t_work(ind)
do j=1,3
ind=ind+1
d_t(j,i+nres)=d_t_work(ind)
@@
-2174,7
+2174,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
@@
-2222,7
+2222,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
@@
-2283,7
+2283,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
@@
-2440,7
+2440,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
@@
-2489,7
+2489,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
@@
-2550,7
+2550,7
@@
c ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
diff --git
a/source/unres/src_MD-M/MD_A-MTS.F
b/source/unres/src_MD-M/MD_A-MTS.F
index
d7537ad
..
023baa9
100644
(file)
--- a/
source/unres/src_MD-M/MD_A-MTS.F
+++ b/
source/unres/src_MD-M/MD_A-MTS.F
@@
-209,7
+209,7
@@
c Variable time step algorithm.
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
v_work(ind)=d_t(j,i+nres)
do j=1,3
ind=ind+1
v_work(ind)=d_t(j,i+nres)
@@
-955,7
+955,7
@@
c forces).
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
inres=i+nres
do j=1,3
d_t(j,inres)=d_t(j,inres)+0.5d0*d_a(j,inres)*d_time
@@
-1005,7
+1005,7
@@
c Applying velocity Verlet algorithm - step 1 to coordinates
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
adt=d_a_old(j,inres)*d_time
inres=i+nres
do j=1,3
adt=d_a_old(j,inres)*d_time
@@
-1049,7
+1049,7
@@
c Step 2 of the velocity Verlet algorithm: update velocities
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+0.5d0*d_a(j,inres)*d_time
@@
-1148,7
+1148,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
inres=i+nres
do j=1,3
adt=(d_a_old(j,inres)+d_af_work(ind+j))*d_time
@@
-1213,7
+1213,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_new(j,inres)+(0.5d0*(d_a(j,inres)
@@
-1278,7
+1278,7
@@
c accel(j)=aux(j)
enddo
endif
do i=nnt,nct
enddo
endif
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
c accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
do j=1,3
c accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
@@
-1331,7
+1331,7
@@
c write (iout,*) "back",i,j,epdriftij
enddo
endif
c Side chains
enddo
endif
c Side chains
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
epdriftij=
& dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
do j=1,3
epdriftij=
& dabs((d_a(j,i+nres)-d_a_old(j,i+nres))*gxcart(j,i))
@@
-1378,7
+1378,7
@@
c write(iout,*) "fact", fact
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
inres=i+nres
do j=1,3
d_t(j,inres)=fact*d_t(j,inres)
@@
-1825,7
+1825,7
@@
c Transfer to the d_t vector
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
d_t(j,i+nres)=d_t_work(ind)
do j=1,3
ind=ind+1
d_t(j,i+nres)=d_t_work(ind)
@@
-2054,7
+2054,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
@@
-2163,7
+2163,7
@@
c
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
@@
-2320,7
+2320,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
do j=1,3
dc_work(ind+j)=dc_old(j,i+nres)
d_t_work(ind+j)=d_t_old(j,i+nres)
@@
-2369,7
+2369,7
@@
c enddo
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
inres=i+nres
do j=1,3
dc(j,inres)=dc_work(ind+j)
@@
-2430,7
+2430,7
@@
c ddt2=ddt2+vrand_mat2(i,j)*stochforcvecV(j)
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
inres=i+nres
do j=1,3
d_t(j,inres)=d_t_work(ind+j)
diff --git
a/source/unres/src_MD-M/elecont.f
b/source/unres/src_MD-M/elecont.f
index
634e908
..
a962630
100644
(file)
--- a/
source/unres/src_MD-M/elecont.f
+++ b/
source/unres/src_MD-M/elecont.f
@@
-42,7
+42,7
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
ees=0.0
evdw=0.0
do 1 i=nnt,nct-2
ees=0.0
evdw=0.0
do 1 i=nnt,nct-2
- if (itype(i).eq.21 .or. itype(i+1).eq.21) goto 1
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
xi=c(1,i)
yi=c(2,i)
zi=c(3,i)
@@
-53,7
+53,7
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,nct-1
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
do 4 j=i+2,nct-1
- if (itype(j).eq.21 .or. itype(j+1).eq.21) goto 4
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
ind=ind+1
iteli=itel(i)
itelj=itel(j)
ind=ind+1
iteli=itel(i)
itelj=itel(j)
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
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))
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
47e8c7e
..
f12d33a
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-91,7
+91,7
@@
cmodel write (iunit,'(a5,i6)') 'MODEL',1
ires=0
do i=nnt,nct
iti=itype(i)
ires=0
do i=nnt,nct
iti=itype(i)
- if (iti.eq.21) then
+ if (iti.eq.ntyp1) then
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
ichain=ichain+1
ires=0
write (iunit,'(a)') 'TER'
@@
-111,12
+111,12
@@
cmodel write (iunit,'(a5,i6)') 'MODEL',1
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
enddo
write (iunit,'(a)') 'TER'
do i=nnt,nct-1
- if (itype(i).eq.21) cycle
- if (itype(i).eq.10 .and. itype(i+1).ne.21) then
+ if (itype(i).eq.ntyp1) cycle
+ if (itype(i).eq.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1)
write (iunit,30) ica(i),ica(i+1)
- else if (itype(i).ne.10 .and. itype(i+1).ne.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).ne.ntyp1) then
write (iunit,30) ica(i),ica(i+1),ica(i)+1
write (iunit,30) ica(i),ica(i+1),ica(i)+1
- else if (itype(i).ne.10 .and. itype(i+1).eq.21) then
+ else if (itype(i).ne.10 .and. itype(i+1).eq.ntyp1) then
write (iunit,30) ica(i),ica(i)+1
endif
enddo
write (iunit,30) ica(i),ica(i)+1
endif
enddo
diff --git
a/source/unres/src_MD-M/int_to_cart.f
b/source/unres/src_MD-M/int_to_cart.f
index
55997f4
..
9208a80
100644
(file)
--- a/
source/unres/src_MD-M/int_to_cart.f
+++ b/
source/unres/src_MD-M/int_to_cart.f
@@
-106,7
+106,7
@@
c Settind dE/ddnres-1
enddo
c The side-chain vector derivatives
do i=2,nres-1
enddo
c The side-chain vector derivatives
do i=2,nres-1
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
& +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
do j=1,3
gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
& +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
diff --git
a/source/unres/src_MD-M/intcartderiv.F
b/source/unres/src_MD-M/intcartderiv.F
index
61a423b
..
33d4a50
100644
(file)
--- a/
source/unres/src_MD-M/intcartderiv.F
+++ b/
source/unres/src_MD-M/intcartderiv.F
@@
-47,10
+47,10
@@
c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
- if (itype(i-1).ne.21) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
+ if (itype(i-1).ne.ntyp1) dtheta(j,1,i)=-dcostheta(j,1,i)/sint
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
& vbld(i)
- if (itype(i-1).ne.21) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
+ if (itype(i-1).ne.ntyp1) dtheta(j,2,i)=-dcostheta(j,2,i)/sint
enddo
enddo
enddo
enddo
@@
-88,7
+88,7
@@
c Obtaining the gamma derivatives from sine derivative
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
- if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+ if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
& -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
@@
-106,7
+106,7
@@
c Bug fixed 3/24/05 (AL)
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
- if (itype(i-1).ne.21 .and. itype(i-2).ne.21) then
+ if (itype(i-1).ne.ntyp1 .and. itype(i-2).ne.ntyp1) then
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
@@
-130,7
+130,7
@@
c Derivatives of side-chain angles alpha and omega
#else
do i=2,nres-1
#endif
#else
do i=2,nres-1
#endif
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
fac6=fac5/vbld(i)
fac7=fac5*fac5
fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
fac6=fac5/vbld(i)
fac7=fac5*fac5
diff --git
a/source/unres/src_MD-M/lagrangian_lesyng.F
b/source/unres/src_MD-M/lagrangian_lesyng.F
index
f9a48fc
..
9611f90
100644
(file)
--- a/
source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/
source/unres/src_MD-M/lagrangian_lesyng.F
@@
-46,7
+46,7
@@
c-------------------------------------------------------------------------
enddo
if (lprn) write (iout,*) "Potential forces sidechain"
do i=nnt,nct
enddo
if (lprn) write (iout,*) "Potential forces sidechain"
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)')
& i,(-gcart(j,i),j=1,3)
do j=1,3
if (lprn) write (iout,'(i5,3e15.5,5x,3e15.5)')
& i,(-gcart(j,i),j=1,3)
do j=1,3
@@
-69,7
+69,7
@@
c-------------------------------------------------------------------------
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
do j=1,3
ind=ind+1
d_a(j,i+nres)=d_a_work(ind)
@@
-212,13
+212,13
@@
c Diagonal elements of the dX part of A and the respective friction coefficient
m1=nct-nnt+1
ind=0
ind1=0
m1=nct-nnt+1
ind=0
ind1=0
- msc(21)=1.0d0
+ msc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
iti=itype(i)
massvec(ii)=msc(iti)
do i=nnt,nct
ind=ind+1
ii = ind+m
iti=itype(i)
massvec(ii)=msc(iti)
- if (iti.ne.10 .and. iti.ne.21) then
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
ind1=ind1+1
ii1= ind1+m1
A(ii,ii1)=1.0d0
diff --git
a/source/unres/src_MD-M/moments.f
b/source/unres/src_MD-M/moments.f
index
50f4d8b
..
5992773
100644
(file)
--- a/
source/unres/src_MD-M/moments.f
+++ b/
source/unres/src_MD-M/moments.f
@@
-96,7
+96,7
@@
c calculating the center of the mass of the protein
do i=nnt,nct
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
iti=iabs(itype(i))
inres=i+nres
Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
iti=iabs(itype(i))
inres=i+nres
Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)*
@@
-179,7
+179,7
@@
c Resetting the velocities
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if(itype(i).ne.10 .and. itype(i).ne.21) then
+ if(itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
call vecpr(vrot(1),dc(1,inres),vp)
do j=1,3
inres=i+nres
call vecpr(vrot(1),dc(1,inres),vp)
do j=1,3
@@
-249,7
+249,7
@@
c Calculate the angular momentum
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
do j=1,3
pr(j)=c(j,inres)-cm(j)
enddo
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
@@
-265,7
+265,7
@@
c & " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
L(j)=L(j)+msc(iti)*vp(j)
enddo
c write (iout,*) "L",(l(j),j=1,3)
L(j)=L(j)+msc(iti)*vp(j)
enddo
c write (iout,*) "L",(l(j),j=1,3)
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
do j=1,3
v(j)=incr(j)+d_t(j,inres)
enddo
@@
-307,7
+307,7
@@
c------------------------------------------------------------------------------
endif
amas=msc(iabs(itype(i)))
summas=summas+amas
endif
amas=msc(iabs(itype(i)))
summas=summas+amas
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
enddo
do j=1,3
vcm(j)=vcm(j)+amas*(vv(j)+d_t(j,i+nres))
enddo
diff --git
a/source/unres/src_MD-M/readpdb.F
b/source/unres/src_MD-M/readpdb.F
index
973ef16
..
db10d83
100644
(file)
--- a/
source/unres/src_MD-M/readpdb.F
+++ b/
source/unres/src_MD-M/readpdb.F
@@
-45,7
+45,7
@@
crc----------------------------------------
else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
else if (card(:3).eq.'TER') then
C End current chain
ires_old=ires+1
- itype(ires_old)=21
+ itype(ires_old)=ntyp1
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
ibeg=2
c write (iout,*) "Chain ended",ires,ishift,ires_old
if (unres_pdb) then
@@
-78,7
+78,7
@@
c write (iout,'(a80)') card
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
- itype(1)=21
+ itype(1)=ntyp1
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
endif
c write (iout,*) "ires",ires," ibeg",ibeg," ishift",ishift
ibeg=0
@@
-117,7
+117,7
@@
C system
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
nres=ires
do i=2,nres-1
c write (iout,*) i,itype(i)
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
c write (iout,*) "dummy",i,itype(i)
do j=1,3
c(j,i)=((c(j,i-1)+c(j,i+1))/2+2*c(j,i-1)-c(j,i-2))/2
@@
-138,7
+138,7
@@
C Calculate the CM of the last side chain.
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
- itype(nres)=21
+ itype(nres)=ntyp1
if (unres_pdb) then
c(1,nres)=c(1,nres-1)+3.8d0
c(2,nres)=c(2,nres-1)
if (unres_pdb) then
c(1,nres)=c(1,nres-1)+3.8d0
c(2,nres)=c(2,nres-1)
@@
-160,7
+160,7
@@
C Calculate the CM of the last side chain.
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
nsup=nsup-1
nstart_sup=2
if (unres_pdb) then
nsup=nsup-1
nstart_sup=2
if (unres_pdb) then
@@
-213,7
+213,7
@@
C Splits to single chain if occurs
lll=lll+1
cc write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
if (i.gt.1) then
lll=lll+1
cc write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
if (i.gt.1) then
- if ((itype(i-1).eq.21)) then
+ if ((itype(i-1).eq.ntyp1)) then
chain_length=lll-1
kkk=kkk+1
c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
chain_length=lll-1
kkk=kkk+1
c write (iout,*) "spraw lancuchy",(c(j,i),j=1,3)
@@
-348,7
+348,7
@@
c---------------------------------------------------------------------------
#endif
do i=1,nres-1
iti=itype(i)
#endif
do i=1,nres-1
iti=itype(i)
- if (iti.ne.21 .and. itype(i+1).ne.21 .and.
+ if (iti.ne.ntyp1 .and. itype(i+1).ne.ntyp1 .and.
& (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0)) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
ctest stop
& (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0)) then
write (iout,'(a,i4)') 'Bad Cartesians for residue',i
ctest stop
@@
-431,7
+431,7
@@
c-------------------------------------------------------------------------------
enddo
enddo
do i=2,nres-1
enddo
enddo
do i=2,nres-1
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
enddo
do j=1,3
dc_norm(j,i+nres)=vbld_inv(i+nres)*(c(j,i+nres)-c(j,i))
enddo
@@
-451,7
+451,7
@@
c-------------------------------------------------------------------------------
sinfac2=0.5d0/(1.0d0-costtab(i+1))
sinfac=dsqrt(sinfac2)
it=itype(i)
sinfac2=0.5d0/(1.0d0-costtab(i+1))
sinfac=dsqrt(sinfac2)
it=itype(i)
- if (it.ne.10 .and. itype(i).ne.21) then
+ if (it.ne.10 .and. itype(i).ne.ntyp1) then
c
C Compute the axes of tghe local cartesian coordinates system; store in
c x_prime, y_prime and z_prime
c
C Compute the axes of tghe local cartesian coordinates system; store in
c x_prime, y_prime and z_prime
diff --git
a/source/unres/src_MD-M/readrtns_CSA.F
b/source/unres/src_MD-M/readrtns_CSA.F
index
75c418a
..
70bacea
100644
(file)
--- a/
source/unres/src_MD-M/readrtns_CSA.F
+++ b/
source/unres/src_MD-M/readrtns_CSA.F
@@
-717,7
+717,7
@@
c print *,'Finished reading pdb data'
maxsi=1000
do i=2,nres-1
iti=itype(i)
maxsi=1000
do i=2,nres-1
iti=itype(i)
- if (iti.ne.10 .and. itype(i).ne.21) then
+ if (iti.ne.10 .and. itype(i).ne.ntyp1) then
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
@@
-759,9
+759,9
@@
c print *,nres
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
#endif
itel(i)=0
#ifdef PROCOR
@@
-824,8
+824,8
@@
C 8/13/98 Set limits to generating the dihedral angles
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
@@
-942,7
+942,7
@@
C initial geometry.
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
@@
-1212,7
+1212,7
@@
c
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
do j=1,3
dc(j,i+nres)=c(j,i+nres)-c(j,i)
dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
@@
-1292,7
+1292,7
@@
C Set up variable list.
nvar=ntheta+nphi
nside=0
do i=2,nres-1
nvar=ntheta+nphi
nside=0
do i=2,nres-1
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
nside=nside+1
ialph(i,1)=nvar+nside
ialph(nside,2)=i
nside=nside+1
ialph(i,1)=nvar+nside
ialph(nside,2)=i
diff --git
a/source/unres/src_MD-M/sc_move.F
b/source/unres/src_MD-M/sc_move.F
index
5287de8
..
2082e98
100644
(file)
--- a/
source/unres/src_MD-M/sc_move.F
+++ b/
source/unres/src_MD-M/sc_move.F
@@
-211,7
+211,7
@@
c Define what is meant by "neighbouring side-chain"
c Don't do glycine or ends
i=itype(res_pick)
c Don't do glycine or ends
i=itype(res_pick)
- if (i.eq.10 .or. i.eq.21) return
+ if (i.eq.10 .or. i.eq.ntyp1) return
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
diff --git
a/source/unres/src_MD-M/stochfric.F
b/source/unres/src_MD-M/stochfric.F
index
3ad7650
..
6427551
100644
(file)
--- a/
source/unres/src_MD-M/stochfric.F
+++ b/
source/unres/src_MD-M/stochfric.F
@@
-39,7
+39,7
@@
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
d_t_work(ind+j)=d_t(j,i+nres)
enddo
do j=1,3
d_t_work(ind+j)=d_t(j,i+nres)
enddo
@@
-68,7
+68,7
@@
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
friction(j,i+nres)=fric_work(ind+j)
enddo
do j=1,3
friction(j,i+nres)=fric_work(ind+j)
enddo
@@
-215,7
+215,7
@@
c Compute the stochastic forces acting on virtual-bond vectors.
do j=1,3
ff(j)=ff(j)+force(j,i)
enddo
do j=1,3
ff(j)=ff(j)+force(j,i)
enddo
- if (itype(i+1).ne.21) then
+ if (itype(i+1).ne.ntyp1) then
do j=1,3
stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
ff(j)=ff(j)+force(j,i+nres+1)
do j=1,3
stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
ff(j)=ff(j)+force(j,i+nres+1)
@@
-226,7
+226,7
@@
c Compute the stochastic forces acting on virtual-bond vectors.
stochforc(j,0)=ff(j)+force(j,nnt+nres)
enddo
do i=nnt,nct
stochforc(j,0)=ff(j)+force(j,nnt+nres)
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
stochforc(j,i+nres)=force(j,i+nres)
enddo
do j=1,3
stochforc(j,i+nres)=force(j,i+nres)
enddo
@@
-244,7
+244,7
@@
c Compute the stochastic forces acting on virtual-bond vectors.
ind=ind+3
enddo
do i=nnt,nct
ind=ind+3
enddo
do i=nnt,nct
- if (itype(i).ne.10 .and. itype(i).ne.21) then
+ if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
do j=1,3
stochforcvec(ind+j)=stochforc(j,i+nres)
enddo
do j=1,3
stochforcvec(ind+j)=stochforc(j,i+nres)
enddo
@@
-355,7
+355,7
@@
c Load the friction coefficients corresponding to peptide groups
c Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
c Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
- gamsc(21)=1.0d0
+ gamsc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
do i=nnt,nct
ind=ind+1
ii = ind+m
diff --git
a/source/unres/src_MD-M/thread.F
b/source/unres/src_MD-M/thread.F
index
9f169a0
..
f713744
100644
(file)
--- a/
source/unres/src_MD-M/thread.F
+++ b/
source/unres/src_MD-M/thread.F
@@
-146,14
+146,14
@@
cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
- if (itype(nres).eq.21) then
+ if (itype(nres).eq.ntyp1) then
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
e0c61d8
..
cc43a72
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-5990,14
+5990,14
@@
c 2 = Ca...Ca...Ca...SC
c 3 = SC...Ca...Ca...SCi
gloci=0.0D0
if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
c 3 = SC...Ca...Ca...SCi
gloci=0.0D0
if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
- & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
- & (itype(i-1).eq.21)))
+ & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-1).eq.ntyp1)))
& .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
& .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
- & .or.(itype(i-2).eq.21)))
+ & .or.(itype(i-2).eq.ntyp1)))
& .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
& .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
- & (itype(i-1).eq.21)))) cycle
- if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
- if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+ & (itype(i-1).eq.ntyp1)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
& cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
& cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
diff --git
a/source/unres/src_MD/int_to_cart.f
b/source/unres/src_MD/int_to_cart.f
index
73e8384
..
1051218
100644
(file)
--- a/
source/unres/src_MD/int_to_cart.f
+++ b/
source/unres/src_MD/int_to_cart.f
@@
-131,7
+131,7
@@
c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
c enddo
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1).eq.10)) return
c enddo
if (nres.lt.2) return
if ((nres.lt.3).and.(itype(1).eq.10)) return
- if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+ if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
do j=1,3
cc Derviative was calculated for oposite vector of side chain therefore
c there is "-" sign before gloc_sc
do j=1,3
cc Derviative was calculated for oposite vector of side chain therefore
c there is "-" sign before gloc_sc
@@
-139,7
+139,7
@@
c there is "-" sign before gloc_sc
& dtauangle(j,1,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
& dtauangle(j,1,2,3)
& dtauangle(j,1,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
& dtauangle(j,1,2,3)
- if ((itype(2).ne.10).and.(itype(2).ne.21)) then
+ if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
gxcart(j,1)= gxcart(j,1)
& -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
gxcart(j,1)= gxcart(j,1)
& -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
@@
-147,7
+147,7
@@
c there is "-" sign before gloc_sc
endif
enddo
endif
endif
enddo
endif
- if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
+ if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
& then
do j=1,3
gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
& then
do j=1,3
gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
@@
-159,10
+159,10
@@
c & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
c Calculating the remainder of dE/ddc2
do j=1,3
c Calculating the remainder of dE/ddc2
do j=1,3
- if((itype(2).ne.10).and.(itype(2).ne.21)) then
+ if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
& gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
& gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
- if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
+ if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1)) then
gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
cc the - above is due to different vector direction
gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
cc the - above is due to different vector direction
gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
@@
-175,7
+175,7
@@
c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
endif
endif
c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
endif
endif
- if ((itype(1).ne.10).and.(itype(1).ne.21)) then
+ if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
endif
gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
endif
@@
-235,7
+235,7
@@
c & dtauangle(j,2,2,i+2)
c Setting dE/ddnres-1
if(nres.ge.4) then
do j=1,3
c Setting dE/ddnres-1
if(nres.ge.4) then
do j=1,3
- if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
+ if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
& *dtauangle(j,2,3,nres)
c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
& *dtauangle(j,2,3,nres)
c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
@@
-244,18
+244,18
@@
c & dtauangle(j,2,3,nres), gxcart(j,nres-1)
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
& *dtauangle(j,3,3,nres)
endif
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
& *dtauangle(j,3,3,nres)
endif
- if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+ if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
& *dtauangle(j,3,1,nres+1)
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
& *dtauangle(j,3,2,nres+1)
endif
endif
gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
& *dtauangle(j,3,1,nres+1)
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
& *dtauangle(j,3,2,nres+1)
endif
endif
- if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
+ if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
& dtauangle(j,1,3,nres)
endif
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
& dtauangle(j,1,3,nres)
endif
- if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
+ if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
& dtauangle(j,2,2,nres+1)
c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
& dtauangle(j,2,2,nres+1)
c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
diff --git
a/source/unres/src_MD/intcartderiv.F
b/source/unres/src_MD/intcartderiv.F
index
c220540
..
5da4fc7
100644
(file)
--- a/
source/unres/src_MD/intcartderiv.F
+++ b/
source/unres/src_MD/intcartderiv.F
@@
-52,7
+52,7
@@
c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
#else
do i=3,nres
#endif
#else
do i=3,nres
#endif
- if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+ if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
cost1=dcos(omicron(1,i))
sint1=sqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
cost1=dcos(omicron(1,i))
sint1=sqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
@@
-155,7
+155,7
@@
Calculate derivative of Tauangle
#else
do i=3,nres
#endif
#else
do i=3,nres
#endif
- if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
cc dtauangle(j,intertyp,dervityp,residue number)
cc INTERTYP=1 SC...Ca...Ca..Ca
c the conventional case
cc dtauangle(j,intertyp,dervityp,residue number)
cc INTERTYP=1 SC...Ca...Ca..Ca
c the conventional case
@@
-230,7
+230,7
@@
CC Second case Ca...Ca...Ca...SC
#else
do i=4,nres
#endif
#else
do i=4,nres
#endif
- if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10)) cycle
c the conventional case
sint=dsin(omicron(1,i))
sint1=dsin(theta(i-1))
c the conventional case
sint=dsin(omicron(1,i))
sint1=dsin(theta(i-1))
@@
-305,8
+305,8
@@
CCC third case SC...Ca...Ca...SC
do i=3,nres
#endif
c the conventional case
do i=3,nres
#endif
c the conventional case
- if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
- &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+ &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
sint=dsin(omicron(1,i))
sint1=dsin(omicron(2,i-1))
sing=dsin(tauangle(3,i))
sint=dsin(omicron(1,i))
sint1=dsin(omicron(2,i-1))
sing=dsin(tauangle(3,i))
diff --git
a/source/unres/src_MD/readpdb.F
b/source/unres/src_MD/readpdb.F
index
563941b
..
1d8c3fb
100644
(file)
--- a/
source/unres/src_MD/readpdb.F
+++ b/
source/unres/src_MD/readpdb.F
@@
-62,7
+62,7
@@
C Start new residue.
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
ishift=ires-1
if (res.ne.'GLY' .and. res.ne. 'ACE') then
ishift=ishift-1
- itype(1)=21
+ itype(1)=ntyp1
endif
ibeg=0
endif
endif
ibeg=0
endif
@@
-102,7
+102,7
@@
C Calculate the CM of the last side chain.
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
nstart_sup=1
if (itype(nres).ne.10) then
nres=nres+1
- itype(nres)=21
+ itype(nres)=ntyp1
if (unres_pdb) then
c(1,nres)=c(1,nres-1)+3.8d0
c(2,nres)=c(2,nres-1)
if (unres_pdb) then
c(1,nres)=c(1,nres-1)+3.8d0
c(2,nres)=c(2,nres-1)
@@
-124,7
+124,7
@@
C Calculate the CM of the last side chain.
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
c(j,nres+1)=c(j,1)
c(j,2*nres)=c(j,nres)
enddo
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
nsup=nsup-1
nstart_sup=2
if (unres_pdb) then
nsup=nsup-1
nstart_sup=2
if (unres_pdb) then
diff --git
a/source/unres/src_MD/readrtns.F
b/source/unres/src_MD/readrtns.F
index
7050dab
..
25a4bc0
100644
(file)
--- a/
source/unres/src_MD/readrtns.F
+++ b/
source/unres/src_MD/readrtns.F
@@
-940,9
+940,9
@@
c print *,nres
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
c print '(20i4)',(itype(i),i=1,nres)
do i=1,nres
#ifdef PROCOR
- if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
#else
#else
- if (itype(i).eq.21) then
+ if (itype(i).eq.ntyp1) then
#endif
itel(i)=0
#ifdef PROCOR
#endif
itel(i)=0
#ifdef PROCOR
@@
-1005,8
+1005,8
@@
C 8/13/98 Set limits to generating the dihedral angles
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
#endif
nct=nres
cd print *,'NNT=',NNT,' NCT=',NCT
- if (itype(1).eq.21) nnt=2
- if (itype(nres).eq.21) nct=nct-1
+ if (itype(1).eq.ntyp1) nnt=2
+ if (itype(nres).eq.ntyp1) nct=nct-1
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
if (pdbref) then
if(me.eq.king.or..not.out1file)
& write (iout,'(a,i3)') 'nsup=',nsup
diff --git
a/source/unres/src_MD/sc_move.F
b/source/unres/src_MD/sc_move.F
index
74e9bf2
..
274767b
100644
(file)
--- a/
source/unres/src_MD/sc_move.F
+++ b/
source/unres/src_MD/sc_move.F
@@
-213,7
+213,7
@@
c Define what is meant by "neighbouring side-chain"
c Don't do glycine or ends
i=itype(res_pick)
c Don't do glycine or ends
i=itype(res_pick)
- if (i.eq.10 .or. i.eq.21) return
+ if (i.eq.10 .or. i.eq.ntyp1) return
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
c Freeze everything (later will relax only selected side-chains)
mask_r=.true.
diff --git
a/source/unres/src_MD/stochfric.F
b/source/unres/src_MD/stochfric.F
index
e1d3c26
..
cda93c3
100644
(file)
--- a/
source/unres/src_MD/stochfric.F
+++ b/
source/unres/src_MD/stochfric.F
@@
-223,7
+223,7
@@
c Compute the stochastic forces acting on virtual-bond vectors.
do j=1,3
ff(j)=ff(j)+force(j,i)
enddo
do j=1,3
ff(j)=ff(j)+force(j,i)
enddo
- if (itype(i+1).ne.21) then
+ if (itype(i+1).ne.ntyp1) then
do j=1,3
stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
ff(j)=ff(j)+force(j,i+nres+1)
do j=1,3
stochforc(j,i)=stochforc(j,i)+force(j,i+nres+1)
ff(j)=ff(j)+force(j,i+nres+1)
diff --git
a/source/unres/src_MD/thread.F
b/source/unres/src_MD/thread.F
index
9f169a0
..
f713744
100644
(file)
--- a/
source/unres/src_MD/thread.F
+++ b/
source/unres/src_MD/thread.F
@@
-146,14
+146,14
@@
cd call fitsq(rms,c(1,nnt),cref(1,nnt),nct-nnt+1,przes,obr,
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
cd non_conv)
cd write (iout,'(a,f10.5)')
cd & 'Initial RMS deviation from reference structure:',rms
- if (itype(nres).eq.21) then
+ if (itype(nres).eq.ntyp1) then
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
do j=1,3
dcj=c(j,nres-2)-c(j,nres-3)
c(j,nres)=c(j,nres-1)+dcj
c(j,2*nres)=c(j,nres)
enddo
endif
- if (itype(1).eq.21) then
+ if (itype(1).eq.ntyp1) then
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj
do j=1,3
dcj=c(j,4)-c(j,3)
c(j,1)=c(j,2)-dcj