& escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
- & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
+ & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
& ethetacnstr,ebr*nss,Uconst,eliptran,wliptran,Eafmforc,
& etot
10 format (/'Virtual-chain energies:'//
#endif
#ifdef NEWCORR
if (i.gt. nnt+2 .and. i.lt.nct+2) then
- iti = itortyp(itype(i-2))
+ iti = itype2loc(itype(i-2))
else
- iti=ntortyp+1
+ iti=nloctyp
endif
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
- iti1 = itortyp(itype(i-1))
+ iti1 = itype2loc(itype(i-1))
else
- iti1=ntortyp+1
+ iti1=nloctyp
endif
c write(iout,*),i
- b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0)
+ b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0d0)
& +bnew1(2,1,iti)*dsin(theta(i-1))
- & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0)
+ & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0d0)
gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0
& +bnew1(2,1,iti)*dcos(theta(i-1))
& -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0
c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i))
c &*(cos(theta(i)/2.0)
- b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0)
+ b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0d0)
& +bnew2(2,1,iti)*dsin(theta(i-1))
- & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0)
+ & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0d0)
c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i))
c &*(cos(theta(i)/2.0)
gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0
enddo
#else
if (i.gt. nnt+2 .and. i.lt.nct+2) then
- iti = itortyp(itype(i-2))
+ iti = itype2loc(itype(i-2))
else
- iti=ntortyp+1
+ iti=nloctyp
endif
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
- iti1 = itortyp(itype(i-1))
+ iti1 = itype2loc(itype(i-1))
else
- iti1=ntortyp+1
+ iti1=nloctyp
endif
b1(1,i-2)=b(3,iti)
b1(2,i-2)=b(5,iti)
endif
c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
if (i.gt. nnt+2 .and. i.lt.nct+2) then
- iti = itortyp(itype(i-2))
+ iti = itype2loc(itype(i-2))
else
- iti=ntortyp
+ iti=nloctyp
endif
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
- iti1 = itortyp(itype(i-1))
+ iti1 = itype2loc(itype(i-1))
else
- iti1=ntortyp
+ iti1=nloctyp
endif
cd write (iout,*) '*******i',i,' iti1',iti
cd write (iout,*) 'b1',b1(:,iti)
call matvec2(Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2))
c write (iout,*) Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2),"chuj"
#endif
- c write(iout,*) "co jest kurwa", iti, EE(1,1,iti),EE(2,1,iti),
- c & EE(1,2,iti),EE(2,2,iti)
+ c write(iout,*) "co jest kurwa", iti, EE(1,1,i),EE(2,1,i),
+ c & EE(1,2,iti),EE(2,2,i)
call matmat2(EE(1,1,i-2),Ug(1,1,i-2),EUg(1,1,i-2))
call matmat2(gtEE(1,1,i-2),Ug(1,1,i-2),gtEUg(1,1,i-2))
c write(iout,*) "Macierz EUG",
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
if (itype(i-1).le.ntyp) then
- iti1 = itortyp(itype(i-1))
+ iti1 = itype2loc(itype(i-1))
else
- iti1=ntortyp
+ iti1=nloctyp
endif
else
- iti1=ntortyp
+ iti1=nloctyp
endif
do k=1,2
mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
enddo
- C write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2)
- c write (iout,*) 'mu ',mu(:,i-2),i-2
+ #ifdef MUOUT
+ write (iout,'(2hmu,i3,3f8.1,12f10.5)') i-2,rad2deg*theta(i-1),
+ & rad2deg*theta(i),rad2deg*phi(i),mu(1,i-2),mu(2,i-2),
+ & -b2(1,i-2),b2(2,i-2),b1(1,i-2),b1(2,i-2),
+ & dsqrt(b2(1,i-1)**2+b2(2,i-1)**2)
+ & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2),
+ & ((ee(l,k,i-2),l=1,2),k=1,2),eenew(1,itype2loc(iti))
+ #endif
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
#endif
#endif
cd do i=1,nres
- cd iti = itortyp(itype(i))
+ cd iti = itype2loc(itype(i))
cd write (iout,*) i
cd do j=1,2
cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)')
- cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
+ cd & (EE(j,k,i),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2)
cd enddo
cd enddo
return
C
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
do i=iturn3_start,iturn3_end
- if (i.le.1) cycle
+ c if (i.le.1) cycle
C write(iout,*) "tu jest i",i
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+4).gt.nres)
- & .or.((i-1).le.0)
+ C Adam: Unnecessary: handled by iturn3_end and iturn3_start
+ c & .or.((i+4).gt.nres)
+ c & .or.((i-1).le.0)
C end of changes by Ana
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1) cycle
- if(i.gt.1)then
- if(itype(i-1).eq.ntyp1)cycle
- end if
- if(i.LT.nres-3)then
- if (itype(i+4).eq.ntyp1) cycle
- end if
+ C Adam: Instructions below will switch off existing interactions
+ c if(i.gt.1)then
+ c if(itype(i-1).eq.ntyp1)cycle
+ c end if
+ c if(i.LT.nres-3)then
+ c if (itype(i+4).eq.ntyp1) cycle
+ c end if
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+5).gt.nres)
- & .or.((i-1).le.0)
+ c & .or.((i+5).gt.nres)
+ c & .or.((i-1).le.0)
C end of changes suggested by Ana
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
- & .or. itype(i+5).eq.ntyp1
- & .or. itype(i).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+ c & .or. itype(i+5).eq.ntyp1
+ c & .or. itype(i).eq.ntyp1
+ c & .or. itype(i-1).eq.ntyp1
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
CTU KURWA
do i=iatel_s,iatel_e
C do i=75,75
- if (i.le.1) cycle
+ c if (i.le.1) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((i+2).gt.nres)
- & .or.((i-1).le.0)
+ c & .or.((i+2).gt.nres)
+ c & .or.((i-1).le.0)
C end of changes by Ana
- & .or. itype(i+2).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
+ c & .or. itype(i+2).eq.ntyp1
+ c & .or. itype(i-1).eq.ntyp1
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
if (j.le.1) cycle
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
C changes suggested by Ana to avoid out of bounds
- & .or.((j+2).gt.nres)
- & .or.((j-1).le.0)
+ c & .or.((j+2).gt.nres)
+ c & .or.((j-1).le.0)
C end of changes by Ana
- & .or.itype(j+2).eq.ntyp1
- & .or.itype(j-1).eq.ntyp1
+ c & .or.itype(j+2).eq.ntyp1
+ c & .or.itype(j-1).eq.ntyp1
&) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
a_temp(1,2)=a23
a_temp(2,1)=a32
a_temp(2,2)=a33
- iti1=itortyp(itype(i+1))
- iti2=itortyp(itype(i+2))
- iti3=itortyp(itype(i+3))
+ iti1=itype2loc(itype(i+1))
+ iti2=itype2loc(itype(i+2))
+ iti3=itype2loc(itype(i+3))
c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
call transpose2(EUg(1,1,i+1),e1t(1,1))
call transpose2(Eug(1,1,i+2),e2t(1,1))
include 'COMMON.TORCNSTR'
include 'COMMON.CONTROL'
logical lprn
- double precision thybt1(maxtermkcc),thybt2(maxtermkcc)
+ c double precision thybt1(maxtermkcc),thybt2(maxtermkcc)
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
C print *,"wchodze kcc"
+ if (lprn) write (iout,*) "etor_kcc tor_mode",tor_mode
if (tor_mode.ne.2) then
etors=0.0D0
endif
sumnonchebyshev=0.0d0
sumchebyshev=0.0d0
C to avoid multiple devision by 2
- theti22=0.5d0*theta(i)
+ c theti22=0.5d0*theta(i)
C theta 12 is the theta_1 /2
C theta 22 is theta_2 /2
- theti12=0.5d0*theta(i-1)
+ c theti12=0.5d0*theta(i-1)
C and appropriate sinus function
- sinthet2=dsin(theta(i))
sinthet1=dsin(theta(i-1))
+ sinthet2=dsin(theta(i))
costhet1=dcos(theta(i-1))
costhet2=dcos(theta(i))
+ c Cosines of halves thetas
+ costheti12=0.5d0*(1.0d0+costhet1)
+ costheti22=0.5d0*(1.0d0+costhet2)
C to speed up lets store its mutliplication
- sint1t2=sinthet2*sinthet1
+ sint1t2=sinthet2*sinthet1
+ sint1t2n=1.0d0
C \sum_{i=1}^n (sin(theta_1) * sin(theta_2))^n * (c_n* cos(n*gamma)
C +d_n*sin(n*gamma)) *
C \sum_{i=1}^m (1+a_m*Tb_m(cos(theta_1 /2))+b_m*Tb_m(cos(theta_2 /2)))
C we have two sum 1) Non-Chebyshev which is with n and gamma
+ etori=0.0d0
do j=1,nterm_kcc(itori,itori1)
+ nval=nterm_kcc_Tb(itori,itori1)
v1ij=v1_kcc(j,itori,itori1)
v2ij=v2_kcc(j,itori,itori1)
+ c write (iout,*) "i",i," j",j," v1",v1ij," v2",v2ij
C v1ij is c_n and d_n in euation above
cosphi=dcos(j*phii)
sinphi=dsin(j*phii)
- sint1t2n=sint1t2**j
- sumnonchebyshev=
- & sint1t2n*(v1ij*cosphi+v2ij*sinphi)
- actval=sint1t2n*(v1ij*cosphi+v2ij*sinphi)
+ sint1t2n1=sint1t2n
+ sint1t2n=sint1t2n*sint1t2
+ sumth1tyb1=tschebyshev(1,nval,v11_chyb(1,j,itori,itori1),
+ & costheti12)
+ gradth1tyb1=-0.5d0*sinthet1*gradtschebyshev(0,nval-1,
+ & v11_chyb(1,j,itori,itori1),costheti12)
+ c write (iout,*) "v11",(v11_chyb(k,j,itori,itori1),k=1,nval),
+ c & " sumth1tyb1",sumth1tyb1," gradth1tyb1",gradth1tyb1
+ sumth2tyb1=tschebyshev(1,nval,v21_chyb(1,j,itori,itori1),
+ & costheti22)
+ gradth2tyb1=-0.5d0*sinthet2*gradtschebyshev(0,nval-1,
+ & v21_chyb(1,j,itori,itori1),costheti22)
+ c write (iout,*) "v21",(v21_chyb(k,j,itori,itori1),k=1,nval),
+ c & " sumth2tyb1",sumth2tyb1," gradth2tyb1",gradth2tyb1
+ sumth1tyb2=tschebyshev(1,nval,v12_chyb(1,j,itori,itori1),
+ & costheti12)
+ gradth1tyb2=-0.5d0*sinthet1*gradtschebyshev(0,nval-1,
+ & v12_chyb(1,j,itori,itori1),costheti12)
+ c write (iout,*) "v12",(v12_chyb(k,j,itori,itori1),k=1,nval),
+ c & " sumth1tyb2",sumth1tyb2," gradth1tyb2",gradth1tyb2
+ sumth2tyb2=tschebyshev(1,nval,v22_chyb(1,j,itori,itori1),
+ & costheti22)
+ gradth2tyb2=-0.5d0*sinthet2*gradtschebyshev(0,nval-1,
+ & v22_chyb(1,j,itori,itori1),costheti22)
+ c write (iout,*) "v22",(v22_chyb(k,j,itori,itori1),k=1,nval),
+ c & " sumth2tyb2",sumth2tyb2," gradth2tyb2",gradth2tyb2
C etors=etors+sint1t2n*(v1ij*cosphi+v2ij*sinphi)
C if (energy_dec) etors_ii=etors_ii+
C & v1ij*cosphi+v2ij*sinphi
C glocig is the gradient local i site in gamma
- glocig=j*(v2ij*cosphi-v1ij*sinphi)*sint1t2n
+ actval1=v1ij*cosphi*(1.0d0+sumth1tyb1+sumth2tyb1)
+ actval2=v2ij*sinphi*(1.0d0+sumth1tyb2+sumth2tyb2)
+ etori=etori+sint1t2n*(actval1+actval2)
+ glocig=glocig+
+ & j*sint1t2n*(v2ij*cosphi*(1.0d0+sumth1tyb2+sumth2tyb2)
+ & -v1ij*sinphi*(1.0d0+sumth1tyb1+sumth2tyb1))
C now gradient over theta_1
- glocit1=actval/sinthet1*j*costhet1
- glocit2=actval/sinthet2*j*costhet2
+ glocit1=glocit1+
+ & j*sint1t2n1*costhet1*sinthet2*(actval1+actval2)+
+ & sint1t2n*(v1ij*cosphi*gradth1tyb1+v2ij*sinphi*gradth1tyb2)
+ glocit2=glocit2+
+ & j*sint1t2n1*sinthet1*costhet2*(actval1+actval2)+
+ & sint1t2n*(v1ij*cosphi*gradth2tyb1+v2ij*sinphi*gradth2tyb2)
C now the Czebyshev polinominal sum
- do k=1,nterm_kcc_Tb(itori,itori1)
- thybt1(k)=v1_chyb(k,j,itori,itori1)
- thybt2(k)=v2_chyb(k,j,itori,itori1)
+ c do k=1,nterm_kcc_Tb(itori,itori1)
+ c thybt1(k)=v1_chyb(k,j,itori,itori1)
+ c thybt2(k)=v2_chyb(k,j,itori,itori1)
C thybt1(k)=0.0
C thybt2(k)=0.0
- enddo
- sumth1thyb=tschebyshev
- & (1,nterm_kcc_Tb(itori,itori1),thybt1(1),dcos(theti12)**2)
- gradthybt1=gradtschebyshev
- & (0,nterm_kcc_Tb(itori,itori1)-1,thybt1(1),
- & dcos(theti12)**2)
- & *dcos(theti12)*(-dsin(theti12))
- sumth2thyb=tschebyshev
- & (1,nterm_kcc_Tb(itori,itori1),thybt2(1),dcos(theti22)**2)
- gradthybt2=gradtschebyshev
- & (0,nterm_kcc_Tb(itori,itori1)-1,thybt2(1),
- & dcos(theti22)**2)
- & *dcos(theti22)*(-dsin(theti22))
+ c enddo
C print *, sumth1thyb, gradthybt1, sumth2thyb, gradthybt2,
C & gradtschebyshev
C & (0,nterm_kcc_Tb(itori,itori1)-1,thybt2(1),
C & dsin(theti22)
C now overal sumation
- etors=etors+(1.0d0+sumth1thyb+sumth2thyb)*sumnonchebyshev
C print *,"sumnon", sumnonchebyshev,sumth1thyb+sumth2thyb
+ enddo ! j
+ etors=etors+etori
C derivative over gamma
- gloc(i-3,icg)=gloc(i-3,icg)+wtor*glocig
- & *(1.0d0+sumth1thyb+sumth2thyb)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*glocig
C derivative over theta1
- gloc(nphi+i-3,icg)=gloc(nphi+i-3,icg)+wtor*
- & (glocit1*(1.0d0+sumth1thyb+sumth2thyb)+
- & sumnonchebyshev*gradthybt1)
+ gloc(nphi+i-3,icg)=gloc(nphi+i-3,icg)+wtor*glocit1
C now derivative over theta2
- gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wtor*
- & (glocit2*(1.0d0+sumth1thyb+sumth2thyb)+
- & sumnonchebyshev*gradthybt2)
- enddo
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wtor*glocit2
+ if (lprn)
+ & write (iout,*) i-2,i-1,itype(i-2),itype(i-1),itori,itori1,
+ & theta(i-1)*rad2deg,theta(i)*rad2deg,phii*rad2deg,etori
enddo
-
C gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci
! 6/20/98 - dihedral angle constraints
if (tor_mode.ne.2) then
lprn=.false.
c lprn=.true.
C print *,"wchodze kcc"
- if (tormode.ne.2) etheta=0.0D0
+ if (lprn) write (iout,*) "ebend_kcc tor_mode",tor_mode
+ if (tor_mode.ne.2) etheta=0.0D0
do i=ithet_start,ithet_end
c print *,i,itype(i-1),itype(i),itype(i-2)
if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
enddo
sumth1thyb=tschebyshev
& (1,nbend_kcc_Tb(iti),thybt1(1),costhet)
+ if (lprn) write (iout,*) i-1,itype(i-1),iti,theta(i)*rad2deg,
+ & sumth1thyb
ihelp=nbend_kcc_Tb(iti)-1
gradthybt1=gradtschebyshev
& (0,ihelp,thybt1(1),costhet)
gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*
& gradthybt1*sinthet*(-0.5d0)
enddo
- if (tormode.ne.2) then
+ if (tor_mode.ne.2) then
ethetacnstr=0.0d0
C print *,ithetaconstr_start,ithetaconstr_end,"TU"
do i=ithetaconstr_start,ithetaconstr_end
c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
c & 'gradcorr_long'
C Calculate the multi-body contribution to energy.
-c ecorr=ecorr+ekont*ees
+C ecorr=ecorr+ekont*ees
C Calculate multi-body contributions to the gradient.
coeffpees0pij=coeffp*ees0pij
coeffmees0mij=coeffm*ees0mij
& auxmat(2,2)
iti1 = itortyp(itype(i+1))
if (j.lt.nres-1) then
- itj1 = itortyp(itype(j+1))
+ itj1 = itype2loc(itype(j+1))
else
- itj1=ntortyp
+ itj1=nloctyp
endif
do iii=1,2
dipi(iii,1)=Ub2(iii,i)
if (l.eq.j+1) then
C parallel orientation of the two CA-CA-CA frames.
if (i.gt.1) then
- iti=itortyp(itype(i))
+ iti=itype2loc(itype(i))
else
- iti=ntortyp
+ iti=nloctyp
endif
- itk1=itortyp(itype(k+1))
- itj=itortyp(itype(j))
+ itk1=itype2loc(itype(k+1))
+ itj=itype2loc(itype(j))
if (l.lt.nres-1) then
- itl1=itortyp(itype(l+1))
+ itl1=itype2loc(itype(l+1))
else
- itl1=ntortyp
+ itl1=nloctyp
endif
C A1 kernel(j+1) A2T
cd do iii=1,2
else
C Antiparallel orientation of the two CA-CA-CA frames.
if (i.gt.1) then
- iti=itortyp(itype(i))
+ iti=itype2loc(itype(i))
else
- iti=ntortyp
+ iti=nloctyp
endif
- itk1=itortyp(itype(k+1))
- itl=itortyp(itype(l))
- itj=itortyp(itype(j))
+ itk1=itype2loc(itype(k+1))
+ itl=itype2loc(itype(l))
+ itj=itype2loc(itype(j))
if (j.lt.nres-1) then
- itj1=itortyp(itype(j+1))
+ itj1=itype2loc(itype(j+1))
else
- itj1=ntortyp
+ itj1=nloctyp
endif
C A2 kernel(j-1)T A1T
call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
cd write (iout,*)
cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
cd & ' and',k,l
- itk=itortyp(itype(k))
- itl=itortyp(itype(l))
- itj=itortyp(itype(j))
+ itk=itype2loc(itype(k))
+ itl=itype2loc(itype(l))
+ itj=itype2loc(itype(j))
eello5_1=0.0d0
eello5_2=0.0d0
eello5_3=0.0d0
c goto 1112
c1111 continue
C Contribution from graph II
- call transpose2(EE(1,1,itk),auxmat(1,1))
+ call transpose2(EE(1,1,k),auxmat(1,1))
call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
vv(1)=pizda(1,1)+pizda(2,2)
vv(2)=pizda(2,1)-pizda(1,2)
cd goto 1112
C Contribution from graph IV
cd1110 continue
- call transpose2(EE(1,1,itl),auxmat(1,1))
+ call transpose2(EE(1,1,l),auxmat(1,1))
call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
vv(1)=pizda(1,1)+pizda(2,2)
vv(2)=pizda(2,1)-pizda(1,2)
cd goto 1112
C Contribution from graph IV
1110 continue
- call transpose2(EE(1,1,itj),auxmat(1,1))
+ call transpose2(EE(1,1,j),auxmat(1,1))
call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
vv(1)=pizda(1,1)+pizda(2,2)
vv(2)=pizda(2,1)-pizda(1,2)
C i i C
C C
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
- itk=itortyp(itype(k))
+ itk=itype2loc(itype(k))
s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
C energy moment and not to the cluster cumulant.
iti=itortyp(itype(i))
if (j.lt.nres-1) then
- itj1=itortyp(itype(j+1))
+ itj1=itype2loc(itype(j+1))
else
- itj1=ntortyp
+ itj1=nloctyp
endif
- itk=itortyp(itype(k))
- itk1=itortyp(itype(k+1))
+ itk=itype2loc(itype(k))
+ itk1=itype2loc(itype(k+1))
if (l.lt.nres-1) then
- itl1=itortyp(itype(l+1))
+ itl1=itype2loc(itype(l+1))
else
- itl1=ntortyp
+ itl1=nloctyp
endif
#ifdef MOMENT
s1=dip(4,jj,i)*dip(4,kk,k)
s2=0.5d0*scalar2(b1(1,k),auxvec(1))
call matvec2(AECA(1,1,2),b1(1,l+1),auxvec(1))
s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
- call transpose2(EE(1,1,itk),auxmat(1,1))
+ call transpose2(EE(1,1,k),auxmat(1,1))
call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
vv(1)=pizda(1,1)+pizda(2,2)
vv(2)=pizda(2,1)-pizda(1,2)
C 4/7/01 AL Component s1 was removed, because it pertains to the respective
C energy moment and not to the cluster cumulant.
cd write (2,*) 'eello_graph4: wturn6',wturn6
- iti=itortyp(itype(i))
- itj=itortyp(itype(j))
+ iti=itype2loc(itype(i))
+ itj=itype2loc(itype(j))
if (j.lt.nres-1) then
- itj1=itortyp(itype(j+1))
+ itj1=itype2loc(itype(j+1))
else
- itj1=ntortyp
+ itj1=nloctyp
endif
- itk=itortyp(itype(k))
+ itk=itype2loc(itype(k))
if (k.lt.nres-1) then
- itk1=itortyp(itype(k+1))
+ itk1=itype2loc(itype(k+1))
else
- itk1=ntortyp
+ itk1=nloctyp
endif
- itl=itortyp(itype(l))
+ itl=itype2loc(itype(l))
if (l.lt.nres-1) then
- itl1=itortyp(itype(l+1))
+ itl1=itype2loc(itype(l+1))
else
- itl1=ntortyp
+ itl1=nloctyp
endif
cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
j=i+4
k=i+1
l=i+3
- iti=itortyp(itype(i))
- itk=itortyp(itype(k))
- itk1=itortyp(itype(k+1))
- itl=itortyp(itype(l))
- itj=itortyp(itype(j))
+ iti=itype2loc(itype(i))
+ itk=itype2loc(itype(k))
+ itk1=itype2loc(itype(k+1))
+ itl=itype2loc(itype(l))
+ itj=itype2loc(itype(j))
cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
cd write (2,*) 'i',i,' k',k,' j',j,' l',l
cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
include "DIMENSIONS"
integer i,m,n
double precision x(n+1),y,yy(0:maxvar),aux
- c Tschebyshev polynomial. Note that the first term is omitted
+ c Tschebyshev polynomial. Note that the first term is omitted
c m=0: the constant term is included
c m=1: the constant term is not included
yy(0)=1.0d0
projects / unres.git / commitdiff