c call int_from_cart1(.false.)
c endif
#endif
+#ifndef DFA
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
+#endif
#ifdef TIMING
#ifdef MPI
time00=MPI_Wtime()
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+#ifdef DFA
C BARTEK for dfa test!
if (wdfa_dist.gt.0) then
call edfad(edfadis)
else
edfabet=0
endif
+#endif
c print*, 'edfab is finished!', edfabet
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
edihcnstr=0
endif
- if (constr_homology.ge.1) then
+ if (constr_homology.ge.1.and.waga_homology(iset).ne.0d0) then
call e_modeller(ehomology_constr)
c print *,'iset=',iset,'me=',me,ehomology_constr,
c & 'Processor',fg_rank,' CG group',kolor,
include 'COMMON.TIME1'
include 'COMMON.MAXGRAD'
include 'COMMON.SCCOR'
+ include 'COMMON.MD'
#ifdef TIMING
#ifdef MPI
time01=MPI_Wtime()
#endif
enddo
enddo
+ if (constr_homology.gt.0.and.waga_homology(iset).ne.0d0) then
+ do i=1,nct
+ do j=1,3
+ gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
+ gradx(j,i,icg)=gradx(j,i,icg)+duscdiffx(j,i)
+ enddo
+ enddo
+ endif
#ifdef DEBUG
write (iout,*) "gloc before adding corr"
do i=1,4*nres
& evdwij
endif
- if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
- & 'evdw',i,j,evdwij
-
+ if (energy_dec) then
+ write (iout,'(a6,2i5,0pf7.3)') 'evdw',i,j,evdwij
+ call flush(iout)
+ endif
C Calculate gradient components.
e1=e1*eps1*eps2rt**2*eps3rt**2
fac=-expon*(e1+evdwij)*rij_shift
do i=ibondp_start,ibondp_end
diff = vbld(i)-vbldp0
c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ if (energy_dec) write (iout,'(a7,i5,4f7.3)')
+ & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
diff=vbld(i+nres)-vbldsc0(1,iti)
c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
c & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ if (energy_dec) then
+ write (iout,*)
+ & "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+ & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ call flush(iout)
+ endif
estr=estr+0.5d0*AKSC(1,iti)*diff*diff
do j=1,3
gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
sinkt(k)=dsin(k*theti2)
enddo
C if (i.gt.3) then
- if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+ if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
& phii1*rad2deg,ethetai
c lprn1=.false.
etheta=etheta+ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'ebend',i,ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
c
- do i=1,19
+ do i=1,max_template
distancek(i)=9999999.9
enddo
dij=dist(i,j)
c write (iout,*) "dij(",i,j,") =",dij
do k=1,constr_homology
+c write(iout,*) ii,k,i,j,l_homo(k,ii),dij,odl(k,ii)
+ if(.not.l_homo(k,ii)) cycle
distance(k)=odl(k,ii)-dij
c write (iout,*) "distance(",k,") =",distance(k)
c
endif
enddo
- min_odl=minval(distancek)
+
+c min_odl=minval(distancek)
+ do kk=1,constr_homology
+ if(l_homo(kk,ii)) then
+ min_odl=distancek(kk)
+ exit
+ endif
+ enddo
+ do kk=1,constr_homology
+ if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl)
+ & min_odl=distancek(kk)
+ enddo
c write (iout,* )"min_odl",min_odl
#ifdef DEBUG
write (iout,*) "ij dij",i,j,dij
c Nie wiem po co to liczycie jeszcze raz!
c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
c & (2*(sigma_odl(i,j,k))**2))
+ if(.not.l_homo(k,ii)) cycle
if (waga_dist.ge.0.0d0) then
c
c For Gaussian-type Urestr
c & *waga_dist)+min_odl
c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
c
+ if(.not.l_homo(k,ii)) cycle
if (waga_dist.ge.0.0d0) then
c For Gaussian-type Urestr
c
c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
enddo
-c grad_theta3=sum_sgtheta/sum_gtheta 1/*theta(i)? s. line below
-c grad_theta3=sum_sgtheta/sum_gtheta
-c
c Final value of gradient using same var as in Econstr_back
- dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)
+ & +sum_sgtheta/sum_gtheta*waga_theta
& *waga_homology(iset)
+c dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+c & *waga_homology(iset)
c dutheta(i)=sum_sgtheta/sum_gtheta
c
c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
logical lprn
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
etors_d=0.0D0
do i=iphid_start,iphid_end
+ etors_d_ii=0.0D0
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
sinphi2=dsin(j*phii1)
etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
& v2cij*cosphi2+v2sij*sinphi2
+ if (energy_dec) etors_d_ii=etors_d_ii+
+ & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
enddo
sinphi1m2=dsin(l*phii-(k-l)*phii1)
etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
& v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ if (energy_dec) etors_d_ii=etors_d_ii+
+ & v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2
gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
& -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
& -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
enddo
enddo
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'etor_d',i,etors_d_ii
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)