subroutine statout(itime)
use energy_data
- use control_data, only:refstr
+ use control_data
use MD_data
use MPI_data
use compare, only:rms_nac_nnc
character(len=4) :: format1,format2
character(len=30) :: format
!el local variables
- integer :: i,ii1,ii2
- real(kind=8) :: rms,frac,frac_nn,co
+ integer :: i,ii1,ii2,j
+ real(kind=8) :: rms,frac,frac_nn,co,distance
#ifdef AIX
if(itime.eq.0) then
open(istat,file=statname,access="append")
#endif
#endif
+ if (AFMlog.gt.0) then
+ if (refstr) then
+ call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+ write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')&
+ itime,totT,EK,potE,totE,&
+ rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
+ potEcomp(23),me
+ format1="a133"
+ else
+!C print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,7f12.3,i5,$)') &
+ itime,totT,EK,potE,totE,&
+ kinetic_T,t_bath,gyrate(),&
+ potEcomp(23),me
+ format1="a114"
+ endif
+ else if (selfguide.gt.0) then
+ distance=0.0
+ do j=1,3
+ distance=distance+(c(j,afmend)-c(j,afmbeg))**2
+ enddo
+ distance=dsqrt(distance)
+ 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,$)') &
+ itime,totT,EK,potE,totE,&
+ rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),&
+ distance,potEcomp(23),me
+ format1="a133"
+!C print *,"CHUJOWO"
+ else
+!C print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,8f12.3,i5,$)')&
+ itime,totT,EK,potE,totE, &
+ kinetic_T,t_bath,gyrate(),&
+ distance,potEcomp(23),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,$)') &
amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
+ ENDIF
if(usampl.and.totT.gt.eq_time) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,&
(qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),&
integer,dimension(maxres) :: itype_alloc
integer :: iti,nsi,maxsi,itrial,itmp
- real(kind=8) :: wlong,scalscp,co
+ real(kind=8) :: wlong,scalscp,co,ssscale
allocate(weights(n_ene))
!-----------------------------
allocate(c(3,2*maxres+2)) !(3,maxres2+2) maxres2=2*maxres
call reada(weightcard,"V2SS",v2ss,7.61d0)
call reada(weightcard,"V3SS",v3ss,13.7d0)
call reada(weightcard,"EBR",ebr,-5.50D0)
+ call reada(weightcard,"ATRISS",atriss,0.301D0)
+ call reada(weightcard,"BTRISS",btriss,0.021D0)
+ call reada(weightcard,"CTRISS",ctriss,1.001D0)
+ call reada(weightcard,"DTRISS",dtriss,1.001D0)
+ call reada(weightcard,"SSSCALE",ssscale,1.0D0)
dyn_ss=(index(weightcard,'DYN_SS').gt.0)
call reada(weightcard,"HT",Ht,0.0D0)
if (dyn_ss) then
- ss_depth=ebr/wsc-0.25*eps(1,1)
- Ht=Ht/wsc-0.25*eps(1,1)
- akcm=akcm*wstrain/wsc
- akth=akth*wstrain/wsc
- akct=akct*wstrain/wsc
- v1ss=v1ss*wstrain/wsc
- v2ss=v2ss*wstrain/wsc
- v3ss=v3ss*wstrain/wsc
+ ss_depth=(ebr/wsc-0.25*eps(1,1))*ssscale
+ Ht=(Ht/wsc-0.25*eps(1,1))*ssscale
+ akcm=akcm/wsc*ssscale
+ akth=akth/wsc*ssscale
+ akct=akct/wsc*ssscale
+ v1ss=v1ss/wsc*ssscale
+ v2ss=v2ss/wsc*ssscale
+ v3ss=v3ss/wsc*ssscale
else
ss_depth=ebr/wstrain-0.25*eps(1,1)*wsc/wstrain
endif
if (ndih_constr.gt.0) then
allocate(idih_constr(ndih_constr),idih_nconstr(ndih_constr)) !(maxdih_constr)
allocate(phi0(ndih_constr),drange(ndih_constr)) !(maxdih_constr)
+
read (inp,*) ftors
read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
if(me.eq.king.or..not.out1file)then
phibound(2,ii) = phi0(i)+drange(i)
enddo
endif
+ if (with_theta_constr) then
+!C with_theta_constr is keyword allowing for occurance of theta constrains
+ read (inp,*) ntheta_constr
+!C ntheta_constr is the number of theta constrains
+ if (ntheta_constr.gt.0) then
+!C read (inp,*) ftors
+ allocate(itheta_constr(ntheta_constr))
+ allocate(theta_constr0(ntheta_constr))
+ allocate(theta_drange(ntheta_constr),for_thet_constr(ntheta_constr))
+ read (inp,*) (itheta_constr(i),theta_constr0(i), &
+ theta_drange(i),for_thet_constr(i), &
+ i=1,ntheta_constr)
+!C the above code reads from 1 to ntheta_constr
+!C itheta_constr(i) residue i for which is theta_constr
+!C theta_constr0 the global minimum value
+!C theta_drange is range for which there is no energy penalty
+!C for_thet_constr is the force constant for quartic energy penalty
+!C E=k*x**4
+ if(me.eq.king.or..not.out1file)then
+ write (iout,*) &
+ 'There are',ntheta_constr,' constraints on phi angles.'
+ do i=1,ntheta_constr
+ write (iout,'(i5,3f8.3)') itheta_constr(i),theta_constr0(i), &
+ theta_drange(i), &
+ for_thet_constr(i)
+ enddo
+ endif
+ do i=1,ntheta_constr
+ theta_constr0(i)=deg2rad*theta_constr0(i)
+ theta_drange(i)=deg2rad*theta_drange(i)
+ enddo
+!C if(me.eq.king.or..not.out1file)
+!C & write (iout,*) 'FTORS',ftors
+!C do i=1,ntheta_constr
+!C ii = itheta_constr(i)
+!C thetabound(1,ii) = phi0(i)-drange(i)
+!C thetabound(2,ii) = phi0(i)+drange(i)
+!C enddo
+ endif ! ntheta_constr.gt.0
+ endif! with_theta_constr
+
nnt=1
#ifdef MPI
if (me.eq.king) then
call flush(iout)
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
call hpb_partition
if(me.eq.king.or..not.out1file) &
write (iout,*) 'Contact order:',co
projects / unres4.git / blobdiff