if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')&
- itime,totT,EK,potE,totE,&
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51),&
rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
potEcomp(23),me
format1="a133"
else
!C print *,'A CHUJ',potEcomp(23)
write (line1,'(i10,f15.2,7f12.3,i5,$)') &
- itime,totT,EK,potE,totE,&
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51),&
kinetic_T,t_bath,gyrate(),&
potEcomp(23),me
format1="a114"
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2, &
f9.3,i5,$)') &
- itime,totT,EK,potE,totE,&
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51),&
rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
distance,potEcomp(23),me
format1="a133"
else
!C print *,'A CHUJ',potEcomp(23)
write (line1,'(i10,f15.2,8f12.3,i5,$)')&
- itime,totT,EK,potE,totE, &
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51), &
kinetic_T,t_bath,gyrate(),&
distance,potEcomp(23),me
format1="a114"
endif
+ else if (velnanoconst.ne.0 ) then
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+ write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2, &
+ f9.3,i5,$)') &
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51),&
+ rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
+ vecsim,vectrue,me
+ format1="a133"
+!C print *,"CHUJOWO"
+ else
+!C print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,8f12.3,i5,$)')&
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51), &
+ kinetic_T,t_bath,gyrate(),&
+ vecsim,vectrue,me
+ format1="a114"
+ endif
else
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)') &
- itime,totT,EK,potE,totE,&
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51),&
rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
format1="a133"
else
write (line1,'(i10,f15.2,7f12.3,i5,$)') &
- itime,totT,EK,potE,totE,&
+ itime,totT,EK,potE+potEcomp(51),totE+potEcomp(51),&
amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
! integer ilen
!el external ilen
!el local varables
- integer :: i,j,l,k,kkk,ii,i1,i2,it1,it2
+ integer :: i,j,l,k,kkk,ii,i1,i2,it1,it2,mnum
real(kind=8),dimension(3,maxres2+2) :: c_alloc
real(kind=8),dimension(3,0:maxres2) :: dc_alloc
call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
call reada(weightcard,'WCATNUCL',wcatnucl,0.0d0)
+ call reada(weightcard,'WCATTRAN',wcat_tran,0.0d0)
call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
call reada(weightcard,'WSCPHO',wscpho,0.0d0)
call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
weights(48)=wscpho
weights(49)=wpeppho
weights(50)=wcatnucl
-
+ weights(56)=wcat_tran
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,&
endif
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
do i=2,nres
+ mnum=molnum(i)
if (molnum(i).eq.1) then
vbld(i)=vbl
vbld_inv(i)=vblinv
else
- vbld(i)=7.0
- vbld_inv(i)=1.0/7.0
+ write(iout,*) "typy",itype(i,mnum),ntyp1_molec(mnum),i
+ vbld(i)=6.0
+ vbld_inv(i)=1.0/6.0
+ if ((itype(i,mnum).eq.ntyp1_molec(mnum)).or.&
+ (itype(i-1,mnum).eq.ntyp1_molec(mnum))) then
+ vbld(i)=1.9
+ vbld_inv(i)=1.0/1.9
+ endif
endif
enddo
do i=2,nres-1
vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
else
+ write(iout,*) "typy2",itype(i,mnum),ntyp1_molec(mnum),i
+ if (itype(i,mnum).eq.ntyp1_molec(mnum)) then
+ vbld_inv(i+nres)=1.0
+ vbld(i+nres)=0.0
+ else
vbld(i+nres)=vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
vbld_inv(i+nres)=1.0/vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+ endif
endif
! write (iout,*) "i",i," itype",itype(i,1),
! & " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
'Error - sequences to be superposed do not match.'
endif
111 continue
- if (nsup.eq.0) nsup=nct-nnt
+ if (nsup.eq.0) nsup=nct-nnt+1
if (nstart_sup.eq.0) nstart_sup=nnt
if (nstart_seq.eq.0) nstart_seq=nnt
if(me.eq.king.or..not.out1file) &
endif
if(me.eq.king.or..not.out1file)then
write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
- write (iout,*) 'IZ_SC=',iz_sc
+ write (iout,*) 'IZ_SC=',iz_sc, 'NCT=',nct
endif
!----------------------
call init_int_table
if (constr_dist.gt.0) call read_dist_constr
write (iout,*) "After read_dist_constr nhpb",nhpb
if ((AFMlog.gt.0).or.(selfguide.gt.0)) call read_afminp
+ if (velnanoconst.ne.0) call read_afmnano
call hpb_partition
if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4 &
write (iout,'(a)') 'Extended chain initial geometry.'
do i=3,nres
theta(i)=90d0*deg2rad
+ if (molnum(i).eq.2) theta(i)=160d0*deg2rad
enddo
do i=4,nres
phi(i)=180d0*deg2rad
+ if (molnum(i).eq.2) phi(i)=30d0*deg2rad
enddo
do i=2,nres-1
alph(i)=110d0*deg2rad
+ if (molnum(i).eq.2) alph(i)=30d0*deg2rad
enddo
do i=2,nres-1
omeg(i)=-120d0*deg2rad
+ if (molnum(i).eq.2) omeg(i)=60d0*deg2rad
if (itype(i,1).le.0) omeg(i)=-omeg(i)
enddo
call chainbuild
! enddo
ii_in_use=0
if(.not.allocated(pdbfiles_chomo)) allocate(pdbfiles_chomo(constr_homology))
- if(.not.allocated(chomo)) allocate(chomo(3,nres,constr_homology))
+ if(.not.allocated(chomo)) allocate(chomo(3,2*nres+2,constr_homology))
do k=1,constr_homology
end subroutine read_constr_homology
!-----------------------------------------------------------------------------
subroutine read_klapaucjusz
-! implicit none
+ use energy_data
+ implicit none
! include 'DIMENSIONS'
!#ifdef MPI
! include 'mpif.h'
projects / unres4.git / blobdiff