C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+cmc
+cmc Sep-06: egb takes care of dynamic ss bonds too
+cmc
+c if (dyn_ss) call dyn_set_nss
+
c print *,"Processor",myrank," computed USCSC"
#ifdef TIMING
#ifdef MPI
energia(23)=evdw_m
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
+ if (dyn_ss) call dyn_set_nss
c print *," Processor",myrank," left SUM_ENERGY"
#ifdef TIMING
#ifdef MPI
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
- & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+ & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
& +wbond*estr+Uconst+wsccor*esccor
include 'mpif.h'
#endif
double precision gradbufc(3,maxres),gradbufx(3,maxres),
- & glocbuf(4*maxres),gradbufc_sum(3,maxres)
+ & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.CONTROL'
include 'COMMON.TIME1'
include 'COMMON.MAXGRAD'
+ include 'COMMON.SCCOR'
#ifdef TIMING
#ifdef MPI
time01=MPI_Wtime()
& +wturn3*gel_loc_turn3(i)
& +wturn6*gel_loc_turn6(i)
& +wel_loc*gel_loc_loc(i)
- & +wsccor*gsccor_loc(i)
enddo
#ifdef DEBUG
write (iout,*) "gloc after adding corr"
do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
+#ifdef DEBUG
+ write (iout,*) "gloc_sc before reduce"
+ do i=1,nres
+ do j=1,3
+ write (iout,*) i,j,gloc_sc(j,i,icg)
+ enddo
+ enddo
+#endif
+ do i=1,nres
+ do j=1,3
+ gloc_scbuf(j,i)=gloc_sc(j,i,icg)
+ enddo
+ enddo
time00=MPI_Wtime()
call MPI_Barrier(FG_COMM,IERR)
time_barrier_g=time_barrier_g+MPI_Wtime()-time00
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
time_reduce=time_reduce+MPI_Wtime()-time00
#ifdef DEBUG
+ write (iout,*) "gloc_sc after reduce"
+ do i=1,nres
+ do j=1,3
+ write (iout,*) i,j,gloc_sc(j,i,icg)
+ enddo
+ enddo
+#endif
+#ifdef DEBUG
write (iout,*) "gloc after reduce"
do i=1,4*nres
write (iout,*) i,gloc(i,icg)
& edihcnstr,ebr*nss,
& Uconst,etot
10 format (/'Virtual-chain energies:'//
- & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
- & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
- & 'EES= ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
- & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
- & 'ESTR= ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
- & 'EBE= ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
- & 'ESC= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
- & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
- & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
- & 'EHBP= ',1pE16.6,' WEIGHT=',1pD16.6,
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+ & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+ & 'EHPB= ',1pE16.6,' WEIGHT=',1pE16.6,
& ' (SS bridges & dist. cnstr.)'/
- & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
- & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
- & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
- & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
- & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
- & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
- & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
- & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST= ',1pE16.6,' (Constraint energy)'/
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.CONTROL'
+ include 'COMMON.SBRIDGE'
logical lprn
evdw=0.0D0
ccccc energy_dec=.false.
C
do iint=1,nint_gr(i)
do j=istart(i,iint),iend(i,iint)
+ IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+ call dyn_ssbond_ene(i,j,evdwij)
+ evdw=evdw+evdwij
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,' ss'
+ ELSE
ind=ind+1
itypj=itype(j)
c dscj_inv=dsc_inv(itypj)
#else
call sc_grad
#endif
+ ENDIF ! dyn_ss
enddo ! j
enddo ! iint
enddo ! i
C Loop over i,i+2 and i,i+3 pairs of the peptide groups
C
do i=iturn3_start,iturn3_end
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21)
+C & cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
num_cont_hb(i)=num_conti
enddo
do i=iturn4_start,iturn4_end
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21
+C & .or. itype(i+5).eq.21)
+C & cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C &.or.itype(i+2)) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
+C if (itype(j).eq.21 .or. itype(j+1).eq.21
+C &.or.itype(j+2)) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
iii=ii
jjj=jj
endif
-cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj
+c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
- if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
+ if (.not.dyn_ss .and. i.le.nss) then
+C 15/02/13 CC dynamic SSbond - additional check
+ if (ii.gt.nres
+ & .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
+ endif
cd write (iout,*) "eij",eij
+ else if (ii.gt.nres .and. jj.gt.nres) then
+c Restraints from contact prediction
+ dd=dist(ii,jj)
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "beta nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ dd=dist(ii,jj)
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "beta reg",dd,waga*rdis*rdis
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
else
C Calculate the distance between the two points and its difference from the
C target distance.
- dd=dist(ii,jj)
- rdis=dd-dhpb(i)
+ dd=dist(ii,jj)
+ if (dhpb1(i).gt.0.0d0) then
+ ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+c write (iout,*) "alph nmr",
+c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ else
+ rdis=dd-dhpb(i)
C Get the force constant corresponding to this distance.
- waga=forcon(i)
+ waga=forcon(i)
C Calculate the contribution to energy.
- ehpb=ehpb+waga*rdis*rdis
+ ehpb=ehpb+waga*rdis*rdis
+c write (iout,*) "alpha reg",dd,waga*rdis*rdis
C
C Evaluate gradient.
C
- fac=waga*rdis/dd
+ fac=waga*rdis/dd
+ endif
cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd,
cd & ' waga=',waga,' fac=',fac
- do j=1,3
- ggg(j)=fac*(c(j,jj)-c(j,ii))
- enddo
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
C If this is a SC-SC distance, we need to calculate the contributions to the
C Cartesian gradient in the SC vectors (ghpbx).
- if (iii.lt.ii) then
+ if (iii.lt.ii) then
do j=1,3
ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
enddo
- endif
+ endif
cgrad do j=iii,jjj-1
cgrad do k=1,3
cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k)
cgrad enddo
cgrad enddo
- do k=1,3
- ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
- ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
- enddo
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
endif
enddo
ehpb=0.5D0*ehpb
deltat12=om2-om1+2.0d0
cosphi=om12-om1*om2
eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
- & +akct*deltad*deltat12
+ & +akct*deltad*deltat12+ebr
& +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ &(itype(i).eq.ntyp1)) cycle
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3) then
+C if (i.gt.3) then
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres) then
+ if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
enddo
enddo
10 continue
- if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
- & i,theta(i)*rad2deg,phii*rad2deg,
+ if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
+ & 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
etheta=etheta+ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
& restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
& (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
-c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
enddo
! 6/20/98 - dihedral angle constraints
edihcnstr=0.0d0
else
difi=0.0
endif
+c write (iout,*) "gloci", gloc(i-3,icg)
cd write (iout,'(2i5,4f8.3,2e14.5)') i,itori,rad2deg*phii,
cd & rad2deg*phi0(i), rad2deg*drange(i),
cd & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg)
enddo
gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
+c write (iout,*) "gloci", gloc(i-3,icg)
enddo
return
end
c lprn=.true.
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
- do i=iphi_start-1,iphi_end+1
+ do i=itau_start,itau_end
+C do i=42,42
esccor_ii=0.0D0
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
phii=phi(i)
+
cccc Added 9 May 2012
cc Tauangle is torsional engle depending on the value of first digit
c(see comment below)
cc Omicron is flat angle depending on the value of first digit
c(see comment below)
-
- gloci=0.0D0
- do intertyp=1,3
+C print *,i,tauangle(1,i)
+
+c do intertyp=1,3 !intertyp
+ do intertyp=2,2 !intertyp
cc Added 09 May 2012 (Adasko)
cc Intertyp means interaction type of backbone mainchain correlation:
c 1 = SC...Ca...Ca...Ca
c 2 = Ca...Ca...Ca...SC
-c 3 = SC...Ca...Ca...SC
- if (((intertyp.eq.3).and.(itype(i-2).eq.10).or.
- & (itype(i-1).eq.10))
- & .or. ((intertyp.eq.1).and.(itype(i-2).ne.10))
- & .or. ((intertyp.eq.2).and.(itype(i-1).ne.10))) cycle
- if ((intertyp.eq.2).and.(i.eq.iphi_start-1)) cycle
- if ((intertyp.eq.1).and.(i.eq.iphi_end+1)) cycle
+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)))
+ & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+ & .or.(itype(i-2).eq.21)))
+ & .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))
+ & cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
v2ij=v2sccor(j,intertyp,isccori,isccori1)
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+C print *,i,tauangle(1,i),gloci
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
+c &gloc_sc(intertyp,i-3,icg)
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
& restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
& (v1sccor(j,intertyp,itori,itori1),j=1,6)
& ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+ enddo !intertyp
enddo
- enddo
+c do i=1,nres
+c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc_sc(2,i,icg),
+c & gloc_sc(3,i,icg)
+c enddo
return
end
c----------------------------------------------------------------------------
C Parallel Antiparallel
C
C o o
-C /l\ /j\
-C / \ / \
-C /| o | | o |\
+C /l\ /j\
+C / \ / \
+C /| o | | o |\
C \ j|/k\| / \ |/k\|l /
C \ / \ / \ / \ /
C o o o o
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C Parallel Antiparallel
-C
-C o o
-C \ /l\ /j\ /
-C \ / \ / \ /
-C o| o | | o |o
-C \ j|/k\| \ |/k\|l
-C \ / \ \ / \
-C o o
-C i i
-C
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C \ /l\ /j\ / C
+C \ / \ / \ / C
+C o| o | | o |o C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o o C
+C i i C
+C C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
C AL 7/4/01 s1 would occur in the sixth-order moment,
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
logical swap
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C Parallel Antiparallel
-C
-C o o
-C /l\ / \ /j\
-C / \ / \ / \
-C /| o |o o| o |\
-C j|/k\| / |/k\|l /
-C / \ / / \ /
-C / o / o
-C i i
-C
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C j|/k\| / |/k\|l / C
+C / \ / / \ / C
+C / o / o C
+C i i C
+C C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
C 4/7/01 AL Component s1 was removed, because it pertains to the respective
& auxvec1(2),auxmat1(2,2)
logical swap
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
-C
-C Parallel Antiparallel
-C
-C o o
-C /l\ / \ /j\
-C / \ / \ / \
-C /| o |o o| o |\
-C \ j|/k\| \ |/k\|l
-C \ / \ \ / \
-C o \ o \
-C i i
-C
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o \ o \ C
+C i i C
+C C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
C
C 4/7/01 AL Component s1 was removed, because it pertains to the respective
projects / unres.git / blobdiff