integer nres,nsup,nstart_sup,nz_start,nz_end,iz_sc,
& nres0,nstart_seq
double precision c,dc,dc_old,d_c_work,xloc,xrot,dc_norm,t,r,
- & prod,rt,dc_work,cref,crefjlee
+ & prod,rt,dc_work,cref,crefjlee,dc_norm2
common /chain/ c(3,maxres2+2),dc(3,0:maxres2),dc_old(3,0:maxres2),
& xloc(3,maxres),xrot(3,maxres),dc_norm(3,0:maxres2),
+ & dc_norm2(3,0:maxres2),
& dc_work(MAXRES6),nres,nres0
common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
& rt(3,3,maxres)
- Parameters of the SCCOR term
+cc Parameters of the SCCOR term
double precision v1sccor,v2sccor,vlor1sccor,
- & vlor2sccor,vlor3sccor
+ & vlor2sccor,vlor3sccor,gloc_sc,
+ & dcostau,dsintau,dtauangle,dcosomicron,
+ & domicron
integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
- common/torsion/v1sccor(maxterm_sccor,20,20),
- & v2sccor(maxterm_sccor,20,20),
+ common/sccor/v1sccor(maxterm_sccor,3,20,20),
+ & v2sccor(maxterm_sccor,3,20,20),
+ & v0sccor(maxterm_sccor,20),
& nterm_sccor(ntyp,ntyp),isccortyp(ntyp),nsccortyp,
& nlor_sccor(ntyp,ntyp),vlor1sccor(maxterm_sccor,20,20),
& vlor2sccor(maxterm_sccor,20,20),
- & vlor3sccor(maxterm_sccor,20,20)
-
+ & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+ & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+ & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+ & domicron(3,3,3,maxres2)
& thetaref,phiref,costtab,sinttab,cost2tab,sint2tab,
& xxtab,yytab,zztab,xxref,yyref,zzref
common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
- & omicron(2,maxres),tauangle(3,maxres)
+ & omicron(2,maxres),tauangle(3,maxres),
& vbld(2*maxres),thetaref(maxres),phiref(maxres),
& costtab(maxres), sinttab(maxres), cost2tab(maxres),
& sint2tab(maxres),xxtab(maxres),yytab(maxres),
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=3)
+ parameter (maxterm_sccor=6)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
FC= ifort
-OPT = -O3 -ip -w
+OPT = -g -ip -w -CB
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
include 'COMMON.GEO'
include 'COMMON.LOCAL'
include 'COMMON.DERIV'
+ include 'COMMON.SCCOR'
dimension temp(6,maxres),xx(3),gg(3)
indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
*
include 'COMMON.IOUNITS'
include 'COMMON.VAR'
include 'COMMON.CONTACTS'
+ include 'COMMON.SCCOR'
common /srutu/ icall
dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
dimension grad_s(6,maxres)
include 'COMMON.MD'
include 'COMMON.LOCAL'
include 'COMMON.SPLITELE'
+ include 'COMMON.SCCOR'
common /srutu/ icall
dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
& g(maxvar)
call geom_to_var(nvar,x)
if (.not.split_ene) then
call etotal(energia(0))
+c do i=1,nres
+c write (iout,*) "atu?", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
etot=energia(0)
call enerprint(energia(0))
call flush(iout)
write (iout,*) "enter cartgrad"
+c do i=1,nres
+c write (iout,*) gloc_sc(1,i,icg)
+c enddo
call flush(iout)
call cartgrad
write (iout,*) "exit cartgrad"
call zerograd
call etotal_short(energia(0))
call enerprint(energia(0))
+c do i=1,nres
+c write (iout,*) gloc_sc(1,i,icg)
+c enddo
call flush(iout)
write (iout,*) "enter cartgrad"
call flush(iout)
be=0.0D0
if (i.gt.2) then
if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
- if (itype(i).ne.10).and.(itype(i-1).ne.10) then
+ if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
endif
if (itype(i-1).ne.10) then
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 38
+C 2 5 250
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.5 build 38'
- write(iout,*)'compiled Mon Apr 2 08:28:34 2012'
- write(iout,*)'compiled by adam@matrix.chem.cornell.edu'
+ write(iout,*)'Version 2.5 build 250'
+ write(iout,*)'compiled Thu Jun 14 07:01:36 2012'
+ write(iout,*)'compiled by aks255@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
write(iout,*)'OS version:',
write(iout,*)'flags:'
write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
write(iout,*)'FC= ifort'
- write(iout,*)'OPT = -O3 -ip -w '
+ write(iout,*)'OPT = -g -ip -w -CB '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include '
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"
& 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(see comment below)
gloci=0.0D0
- do intertyp=1,3
+ do intertyp=1,1 !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
+ 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.le.iphi_start-1)) cycle
+ if ((intertyp.eq.1).and.(i.ge.iphi_end+1)) cycle
do j=1,nterm_sccor(isccori,isccori1)
v1ij=v1sccor(j,intertyp,isccori,isccori1)
v2ij=v2sccor(j,intertyp,isccori,isccori1)
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+c write (iout,*) "WTF",intertyp,i,itype(i),
+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(i,icg)
+c enddo
return
end
c----------------------------------------------------------------------------
include 'COMMON.FFIELD'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
+ include 'COMMON.SCCOR'
external ufparm
integer uiparm(1)
double precision urparm(1)
include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.TIME1'
+ include 'COMMON.SCCOR'
c
c This subrouting calculates total Cartesian coordinate gradient.
c The subroutine chainbuild_cart and energy MUST be called beforehand.
c
+c do i=1,nres
+c write (iout,*) "przed sum_grad", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
+
#ifdef TIMING
time00=MPI_Wtime()
#endif
call sum_gradient
#ifdef TIMING
#endif
+c do i=1,nres
+c write (iout,*) "checkgrad", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
cd write (iout,*) "After sum_gradient"
cd do i=1,nres-1
cd write (iout,*) i," gradc ",(gradc(j,i,icg),j=1,3)
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD'
+ include 'COMMON.SCCOR'
C
C Initialize Cartesian-coordinate gradient
C
gradx(j,i,icg)=0.0d0
gscloc(j,i)=0.0d0
gsclocx(j,i)=0.0d0
+ do intertyp=1,3
+ gloc_sc(intertyp,i,icg)=0.0d0
+ enddo
enddo
enddo
C
include 'COMMON.INTERACT'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
-
+ include 'COMMON.SCCOR'
c calculating dE/ddc1
if (nres.lt.3) goto 18
+c do i=1,nres
+c c do intertyp=1,3
+c write (iout,*) "przed tosyjnymi",i,intertyp,gcart(intertyp,i)
+c &,gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
+c enddo
do j=1,3
gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
& +gloc(nres-2,icg)*dtheta(j,1,3)
C INTERTYP=3 SC...Ca...Ca...SC
c calculating dE/ddc1
18 continue
+c do i=1,nres
+c gloc(i,icg)=0.0D0
+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
- if (itype(1).ne.10) then
+ if ((itype(1).ne.10).and.(itype(1).ne.21)) then
do j=1,3
cc Derviative was calculated for oposite vector of side chain therefore
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)
- if (itype(2).ne.10) then
+ if ((itype(2).ne.10).and.(itype(2).ne.21)) 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)*
- dtauangle(j,3,2,3)
+ & dtauangle(j,3,2,3)
endif
enddo
endif
- if (nres.ge.3).and.(itype(3).ne.10) then
+ if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
+ & then
do j=1,3
gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
enddo
c Calculating the remainder of dE/ddc2
do j=1,3
- if(itype(2).ne.10) then
- if (itype(1).ne.10) gxcart=(j,2)=gxcart(j,2)+
+ if((itype(2).ne.10).and.(itype(2).ne.21)) then
+ 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)) then
+ if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) 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)
endif
if (nres.gt.3) then
- gxcart(j,2)=gxcart(j,2)-gloc_sc(2,1,icg)*dtauangle(j,1,1,4)
+ gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
cc the - above is due to different vector direction
- gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,1,2,4)
+ gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
+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
- if (itype(1).ne.10) then
+ if ((itype(1).ne.10).and.(itype(1).ne.21)) 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
- if ((itype(3).ne.10).and(nres.ge.3)) then
+ if ((itype(3).ne.10).and.(nres.ge.3)) then
gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
+ write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
+ endif
+ if ((itype(4).ne.10).and.(nres.ge.4)) then
+ gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
+c write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
endif
+
+c write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
+ enddo
c If there are more than five residues
if(nres.ge.5) then
do i=3,nres-2
do j=1,3
+c write(iout,*) "before", gcart(j,i)
if (itype(i).ne.10) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
& *dtauangle(j,2,3,i+1)
- & -gloc_sc(1,i-1,icg)*dtauangle(j,1,1i+2)
- gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)*
+ & -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
+ gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
& *dtauangle(j,1,2,i+2)
+c write(iout,*) "new",j,i,
+c & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
+
if (itype(i-1).ne.10) then
gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
&*dtauangle(j,3,3,i+1)
if (itype(i+1).ne.10) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
& dtauangle(j,2,2,i+2)
+c write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
+c & dtauangle(j,2,2,i+2)
endif
if (itype(i+2).ne.10) then
gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
c Setting dE/ddnres-1
if(nres.ge.4) then
do j=1,3
- if (itype(nres-1).ne.10) then
+ if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
& *dtauangle(j,2,3,nres)
+ write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
+ & dtauangle(j,2,3,nres), gxcart(j,nres-1)
if (itype(nres-2).ne.10) then
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) then
+ if ((itype(nres).ne.10).and.(itype(nres).ne.21)) 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
- if (itype(nres-2).ne.10) then
- gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-3,icg)*
- & *dtauangle(j,2,3,nres)
+ if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
+ 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) then
+ if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
- *dtauangle(j,2,2,nres+1)
+ & dtauangle(j,2,2,nres+1)
+ write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
+ & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
endif
enddo
endif
c Settind dE/ddnres
- if (nres.ge.3).and(itype(nres).ne.10)then
+ if ((nres.ge.3).and.(itype(nres).ne.10))then
do j=1,3
gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
& *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
& *dtauangle(j,2,3,nres+1)
enddo
+ endif
c The side-chain vector derivatives
return
end
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
include 'COMMON.LOCAL'
+ include 'COMMON.SCCOR'
double precision dcostheta(3,2,maxres),
& dcosphi(3,3,maxres),dsinphi(3,3,maxres),
& dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
#else
do i=3,nres
#endif
- if (itype(i-1).ne.10) then
+ if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
cost1=dcos(omicron(1,i))
sint1=sqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
sint2=sqrt(1-cost2*cost2)
do j=1,3
CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
- dcosomicron(j,1,1,i)=-(-dc_norm(j,i-1+nres)+
+ dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
& cost1*dc_norm(j,i-2))/
& vbld(i-1)
domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
- & +cost1*(-dc_norm(j,i-1+nres)))/
- & vbld(i+nres)
+ & +cost1*(dc_norm(j,i-1+nres)))/
+ & vbld(i-1+nres)
domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
CC Looks messy but better than if in loop
& vbld(i)
domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
- & +cost1*(-dc_norm(j,i-1+nres)))/
- & vbld(i+nres)
+ & +cost2*(-dc_norm(j,i-1+nres)))/
+ & vbld(i-1+nres)
+c write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
enddo
endif
#else
do i=3,nres
#endif
+ if ((itype(i-2).eq.21).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
cosg=dcos(tauangle(1,i))
do j=1,3
dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
enddo
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
fac0=1.0d0/(sint1*sint)
fac2=cost1*fac0
fac3=cosg*cost1/(sint1*sint1)
fac4=cosg*cost/(sint*sint)
+cc write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
c Obtaining the gamma derivatives from sine derivative
if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
& tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
& tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
- do j=1,3
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
- enddo
call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
- dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,1,i-1)
- &-(fac0*vp1(j)+sing*(-dc_norm(j,i-2+nres)))
+ dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+ &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
& *vbld_inv(i-2+nres)
dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
dsintau(j,1,2,i)=
- & -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*dtheta(j,1,i))
+ & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c write(iout,*) "dsintau", dsintau(j,1,2,i)
dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
& +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dtauangle(j,1,3,i)=cosg_inv*dsinphi(j,1,3,i)
+ dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
enddo
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
- dcostau(j,1,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
- & dcosomicron(j,2,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
- & (-dc_norm(j,i-2+nres)))/vbld(i-2+nres)
+ dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+ & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+ & (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
- dcostau(j,1,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
- & dcostheta(j,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4*
+ dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+ & dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
& dcostheta(j,1,i)
dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
& dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
& dc_norm(j,i-1))/vbld(i)
dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+c write (iout,*) "else",i
enddo
- endif
+ endif
+c do k=1,3
+c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
+c enddo
enddo
CC Second case Ca...Ca...Ca...SC
#ifdef PARINTDER
#else
do i=4,nres
#endif
+ if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
c the conventional case
sint=dsin(omicron(1,i))
sint1=dsin(theta(i-1))
- sing=dsin(tauangle(2,i)
- cost=dcos(omicron(1,i)
+ sing=dsin(tauangle(2,i))
+ cost=dcos(omicron(1,i))
cost1=dcos(theta(i-1))
cosg=dcos(tauangle(2,i))
c do j=1,3
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
- & -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
+ & +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
+c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
+c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
dsintau(j,2,2,i)=
& -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
- dphi(j,2,i)=cosg_inv*dsintau(j,2,2,i)
+c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
+c & sing*ctgt*domicron(j,1,2,i),
+c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+ dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
- & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dtauangle(j,2,3,i)=cosg_inv*dsinphi(j,2,3,i)
+ dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
enddo
c Obtaining the gamma derivatives from cosine derivative
else
dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
& dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
& dcosomicron(j,1,1,i)
- dtauanlge(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+ dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
- & dcostheta(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+ & dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauanlge(j,2,3,i)=-1/sing*dcosphi(j,3,i)
+ dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+ write(iout,*) i,j,"else", dtauangle(j,2,3,i)
enddo
endif
enddo
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
sint=dsin(omicron(1,i))
sint1=dsin(omicron(2,i-1))
sing=dsin(tauangle(3,i))
& +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
& *vbld_inv(i-1+nres)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
- dphi(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
+ dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
enddo
c Obtaining the gamma derivatives from cosine derivative
else
c write (iout,*) 'ntortyp',ntortyp
maxinter=3
cc maxinter is maximum interaction sites
- do l=1,maxinter
+ do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
read (isccor,*,end=113,err=113) nterm_sccor(i,j),nlor_sccor(i,j)
v0ijsccor=0.0d0
si=-1.0d0
+
do k=1,nterm_sccor(i,j)
- read (isccor,*,end=113,err=113) kk,v1sccor(k,i,j),v2sccor(k,i,j)
- v0ijsccor=v0ijsccor+si*v1sccor(k,i,j)
+ read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
si=-si
enddo
do k=1,nlor_sccor(i,j)
write (iout,*) 'ityp',i,' jtyp',j
write (iout,*) 'Fourier constants'
do k=1,nterm_sccor(i,j)
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+ write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
enddo
write (iout,*) 'Lorenz constants'
do k=1,nlor_sccor(i,j)
projects / unres.git / commitdiff