--- /dev/null
+ module wham_calc
+!-----------------------------------------------------------------------------
+ use io_units
+ use wham_data
+!
+ use ene_calc
+#ifdef MPI
+ use MPI_data
+! include "COMMON.MPI"
+#endif
+ implicit none
+!-----------------------------------------------------------------------------
+!
+!
+!-----------------------------------------------------------------------------
+ contains
+!-----------------------------------------------------------------------------
+
+ subroutine WHAMCALC(islice,*)
+! Weighed Histogram Analysis Method (WHAM) code
+! Written by A. Liwo based on the work of Kumar et al.,
+! J.Comput.Chem., 13, 1011 (1992)
+!
+! 2/1/05 Multiple temperatures allowed.
+! 2/2/05 Free energies calculated directly from data points
+! acc. to Eq. (21) of Kumar et al.; final histograms also
+! constructed based on this equation.
+! 2/12/05 Multiple parameter sets included
+!
+! 2/2/05 Parallel version
+! use wham_data
+! use io_units
+ use names
+ use io_base, only:ilen
+ use energy_data
+#ifdef MPI
+ include "mpif.h"
+#endif
+! include "DIMENSIONS"
+! include "DIMENSIONS.ZSCOPT"
+! include "DIMENSIONS.FREE"
+ integer,parameter :: NGridT=400
+ integer,parameter :: MaxBinRms=100,MaxBinRgy=100
+ integer,parameter :: MaxHdim=200
+! parameter (MaxHdim=200000)
+ integer,parameter :: maxinde=200
+#ifdef MPI
+ integer :: ierror,errcode,status(MPI_STATUS_SIZE)
+#endif
+! include "COMMON.CONTROL"
+! include "COMMON.IOUNITS"
+! include "COMMON.FREE"
+! include "COMMON.ENERGIES"
+! include "COMMON.FFIELD"
+! include "COMMON.SBRIDGE"
+! include "COMMON.PROT"
+! include "COMMON.ENEPS"
+ integer,parameter :: MaxPoint=MaxStr,&
+ MaxPointProc=MaxStr_Proc
+ real(kind=8),parameter :: finorm_max=1.0d0
+ real(kind=8) :: potfac,entmin,entmax,expfac,vf
+ integer :: islice
+ integer :: i,ii,j,jj,k,kk,l,m,ind,iter,t,tmax,ient,ientmax,iln
+ integer :: start,end,iharm,ib,iib,nbin1,nbin,nbin_rms,nbin_rgy,&
+ nbin_rmsrgy,liczbaW,iparm,nFi,indrgy,indrms
+ integer :: htot(0:MaxHdim),histent(0:2000)
+ real(kind=8) :: v(MaxPointProc,MaxR,MaxT_h,nParmSet) !(MaxPointProc,MaxR,MaxT_h,Max_Parm)
+ real(kind=8) :: energia(0:n_ene)
+!el real(kind=8) :: energia(0:max_ene)
+#ifdef MPI
+ integer :: tmax_t,upindE_p
+ real(kind=8) :: fi_p(MaxR,MaxT_h,nParmSet) !(MaxR,MaxT_h,Max_Parm)
+ real(kind=8),dimension(0:nGridT,nParmSet) :: sumW_p,sumE_p,&
+ sumEbis_p,sumEsq_p !(0:nGridT,Max_Parm)
+ real(kind=8),dimension(MaxQ1,0:nGridT,nParmSet) :: sumQ_p,&
+ sumQsq_p,sumEQ_p,sumEprim_p !(MaxQ1,0:nGridT,Max_Parm)
+ real(kind=8) :: hfin_p(0:MaxHdim,maxT_h),&
+ hfin_ent_p(0:MaxHdim),histE_p(0:maxindE),sumH,&
+ hrmsrgy_p(0:MaxBinRgy,0:MaxBinRms,maxT_h)
+ real(kind=8) :: rgymin_t,rmsmin_t,rgymax_t,rmsmax_t
+ real(kind=8) :: potEmin_t,entmin_p,entmax_p
+ integer :: histent_p(0:2000)
+ logical :: lprint=.true.
+#endif
+ real(kind=8) :: delta_T=1.0d0,iientmax
+ real(kind=8) :: rgymin,rmsmin,rgymax,rmsmax
+ real(kind=8),dimension(0:nGridT,nParmSet) :: sumW,sumE,&
+ sumEsq,sumEprim,sumEbis !(0:NGridT,Max_Parm)
+ real(kind=8),dimension(MaxQ1,0:nGridT,nParmSet) :: sumQ,&
+ sumQsq,sumEQ !(MaxQ1,0:NGridT,Max_Parm)
+ real(kind=8) :: betaT,weight,econstr
+ real(kind=8) :: fi(MaxR,MaxT_h,nParmSet),& !(MaxR,maxT_h,Max_Parm)
+ ddW,dd1,dd2,hh,dmin,denom,finorm,avefi,pom,&
+ hfin(0:MaxHdim,maxT_h),histE(0:maxindE),&
+ hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h),&
+ potEmin,ent,&
+ hfin_ent(0:MaxHdim),vmax,aux
+ real(kind=8) :: fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,&
+ eprim,ebis,temper,kfac=2.4d0,T0=300.0d0,startGridT=200.0d0,&
+ eplus,eminus,logfac,tanhT,tt
+ real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,&
+ escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,&
+ eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
+
+ integer :: ind_point(maxpoint),upindE,indE
+ character(len=16) :: plik
+ character(len=1) :: licz1
+ character(len=2) :: licz2
+ character(len=3) :: licz3
+ character(len=128) :: nazwa
+! integer ilen
+! external ilen
+!el ientmax=0
+!el ent=0.0d0
+ write(licz2,'(bz,i2.2)') islice
+ nbin1 = 1.0d0/delta
+ write (iout,'(//80(1h-)/"Solving WHAM equations for slice",&
+ i2/80(1h-)//)') islice
+ write (iout,*) "delta",delta," nbin1",nbin1
+ write (iout,*) "MaxN",MaxN," MaxQ",MaxQ," MaHdim",MaxHdim
+ call flush(iout)
+ dmin=0.0d0
+ tmax=0
+ potEmin=1.0d10
+ rgymin=1.0d10
+ rmsmin=1.0d10
+ rgymax=0.0d0
+ rmsmax=0.0d0
+ do t=0,MaxN
+ htot(t)=0
+ enddo
+#ifdef MPI
+ do i=1,scount(me1)
+#else
+ do i=1,ntot(islice)
+#endif
+ do j=1,nParmSet
+ if (potE(i,j).le.potEmin) potEmin=potE(i,j)
+ enddo
+ if (q(nQ+1,i).lt.rmsmin) rmsmin=q(nQ+1,i)
+ if (q(nQ+1,i).gt.rmsmax) rmsmax=q(nQ+1,i)
+ if (q(nQ+2,i).lt.rgymin) rgymin=q(nQ+2,i)
+ if (q(nQ+2,i).gt.rgymax) rgymax=q(nQ+2,i)
+ ind_point(i)=0
+ do j=nQ,1,-1
+ ind=(q(j,i)-dmin+1.0d-8)/delta
+ if (j.eq.1) then
+ ind_point(i)=ind_point(i)+ind
+ else
+ ind_point(i)=ind_point(i)+nbin1**(j-1)*ind
+ endif
+! write (iout,*) "i",i," j",j," q",q(j,i)," ind_point",
+! & ind_point(i)
+ call flush(iout)
+ if (ind_point(i).lt.0 .or. ind_point(i).gt.MaxHdim) then
+ write (iout,*) "Error - index exceeds range for point",i,&
+ " q=",q(j,i)," ind",ind_point(i)
+#ifdef MPI
+ write (iout,*) "Processor",me1
+ call flush(iout)
+ call MPI_Abort(MPI_COMM_WORLD, Ierror, Errcode )
+#endif
+ stop
+ endif
+ enddo ! j
+ if (ind_point(i).gt.tmax) tmax=ind_point(i)
+ htot(ind_point(i))=htot(ind_point(i))+1
+#ifdef DEBUG
+ write (iout,*) "i",i,"q",(q(j,i),j=1,nQ)," ind",ind_point(i),&
+ " htot",htot(ind_point(i))
+ call flush(iout)
+#endif
+ enddo ! i
+ call flush(iout)
+
+ nbin=nbin1**nQ-1
+ write (iout,'(a)') "Numbers of counts in Q bins"
+ do t=0,tmax
+ if (htot(t).gt.0) then
+ write (iout,'(i15,$)') t
+ liczbaW=t
+ do j=1,nQ
+ jj = mod(liczbaW,nbin1)
+ liczbaW=liczbaW/nbin1
+ write (iout,'(i5,$)') jj
+ enddo
+ write (iout,'(i8)') htot(t)
+ endif
+ enddo
+ do iparm=1,nParmSet
+ write (iout,'(a,i3)') "Number of data points for parameter set",&
+ iparm
+ write (iout,'(i7,$)') ((snk(m,ib,iparm,islice),m=1,nr(ib,iparm)),&
+ ib=1,nT_h(iparm))
+ write (iout,'(i8)') stot(islice)
+ write (iout,'(a)')
+ enddo
+ call flush(iout)
+
+#ifdef MPI
+ call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,&
+ WHAM_COMM,IERROR)
+ tmax=tmax_t
+ call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,&
+ MPI_MIN,WHAM_COMM,IERROR)
+ call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,&
+ MPI_MIN,WHAM_COMM,IERROR)
+ call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,&
+ MPI_MAX,WHAM_COMM,IERROR)
+ call MPI_AllReduce(rgymin,rgymin_t,1,MPI_DOUBLE_PRECISION,&
+ MPI_MIN,WHAM_COMM,IERROR)
+ call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,&
+ MPI_MAX,WHAM_COMM,IERROR)
+ potEmin=potEmin_t/2
+ rgymin=rgymin_t
+ rgymax=rgymax_t
+ rmsmin=rmsmin_t
+ rmsmax=rmsmax_t
+ write (iout,*) "potEmin",potEmin
+#endif
+ rmsmin=deltrms*dint(rmsmin/deltrms)
+ rmsmax=deltrms*dint(rmsmax/deltrms)
+ rgymin=deltrms*dint(rgymin/deltrgy)
+ rgymax=deltrms*dint(rgymax/deltrgy)
+ nbin_rms=(rmsmax-rmsmin)/deltrms
+ nbin_rgy=(rgymax-rgymin)/deltrgy
+ write (iout,*) "rmsmin",rmsmin," rmsmax",rmsmax," rgymin",rgymin,&
+ " rgymax",rgymax," nbin_rms",nbin_rms," nbin_rgy",nbin_rgy
+ nFi=0
+ do i=1,nParmSet
+ do j=1,nT_h(i)
+ nFi=nFi+nR(j,i)
+ enddo
+ enddo
+ write (iout,*) "nFi",nFi
+! Compute the Boltzmann factor corresponing to restrain potentials in different
+! simulations.
+#ifdef MPI
+ do i=1,scount(me1)
+#else
+ do i=1,ntot(islice)
+#endif
+! write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
+ do iparm=1,nParmSet
+!#ifdef DEBUG
+ write (iout,'(2i5,21f8.2)') i,iparm,&
+ (enetb(k,i,iparm),k=1,21)
+!#endif
+ call restore_parm(iparm)
+!#ifdef DEBUG
+ write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,&
+ wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,&
+ wtor_d,wsccor,wbond
+!#endif
+ do ib=1,nT_h(iparm)
+!el old rascale weights
+!
+! if (rescale_modeW.eq.1) then
+! quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
+! quotl=1.0d0
+! kfacl=1.0d0
+! do l=1,5
+! quotl1=quotl
+! quotl=quotl*quot
+! kfacl=kfacl*kfac
+! fT(l)=kfacl/(kfacl-1.0d0+quotl)
+! enddo
+!#if defined(FUNCTH)
+! tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
+! ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
+!#elif defined(FUNCT)
+! ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
+!#else
+! ft(6)=1.0d0
+!#endif
+! else if (rescale_modeW.eq.2) then
+! quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
+! quotl=1.0d0
+! do l=1,5
+! quotl=quotl*quot
+! fT(l)=1.12692801104297249644d0/ &
+! dlog(dexp(quotl)+dexp(-quotl))
+! enddo
+!#if defined(FUNCTH)
+! tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
+! ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
+!#elif defined(FUNCT)
+! ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
+!#else
+! ft(6)=1.0d0
+!#endif
+! write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
+! else if (rescale_modeW.eq.0) then
+! do l=1,6
+! fT(l)=1.0d0
+! enddo
+! else
+! write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",&
+! rescale_modeW
+! call flush(iout)
+! return 1
+! endif
+! el end old rescale weights
+ call rescale_weights(1.0d0/(beta_h(ib,iparm)*1.987D-3))
+
+! call etot(enetb(0,i,iparm))
+ evdw=enetb(1,i,iparm)
+! evdw_t=enetb(21,i,iparm)
+ evdw_t=enetb(20,i,iparm)
+#ifdef SCP14
+! evdw2_14=enetb(17,i,iparm)
+ evdw2_14=enetb(18,i,iparm)
+ evdw2=enetb(2,i,iparm)+evdw2_14
+#else
+ evdw2=enetb(2,i,iparm)
+ evdw2_14=0.0d0
+#endif
+#ifdef SPLITELE
+ ees=enetb(3,i,iparm)
+ evdw1=enetb(16,i,iparm)
+#else
+ ees=enetb(3,i,iparm)
+ evdw1=0.0d0
+#endif
+ ecorr=enetb(4,i,iparm)
+ ecorr5=enetb(5,i,iparm)
+ ecorr6=enetb(6,i,iparm)
+ eel_loc=enetb(7,i,iparm)
+ eello_turn3=enetb(8,i,iparm)
+ eello_turn4=enetb(9,i,iparm)
+ eello_turn6=enetb(10,i,iparm)
+ ebe=enetb(11,i,iparm)
+ escloc=enetb(12,i,iparm)
+ etors=enetb(13,i,iparm)
+ etors_d=enetb(14,i,iparm)
+ ehpb=enetb(15,i,iparm)
+! estr=enetb(18,i,iparm)
+ estr=enetb(17,i,iparm)
+! esccor=enetb(19,i,iparm)
+ esccor=enetb(21,i,iparm)
+! edihcnstr=enetb(20,i,iparm)
+ edihcnstr=enetb(19,i,iparm)
+#ifdef DEBUG
+ write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),&
+ evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,&
+ etors,etors_d,eello_turn3,eello_turn4,esccor
+#endif
+
+!#ifdef SPLITELE
+! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
+! +wvdwpp*evdw1 &
+! +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
+! +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+! +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
+! +ft(2)*wturn3*eello_turn3 &
+! +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc &
+! +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
+! +wbond*estr
+!#else
+! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
+! +ft(1)*welec*(ees+evdw1) &
+! +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
+! +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+! +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
+! +ft(2)*wturn3*eello_turn3 &
+! +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr &
+! +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
+! +wbond*estr
+!#endif
+
+#ifdef SPLITELE
+ etot=wsc*evdw+wscp*evdw2+welec*ees &
+ +wvdwpp*evdw1 &
+ +wang*ebe+wtor*etors+wscloc*escloc &
+ +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+ +wcorr6*ecorr6+wturn4*eello_turn4 &
+ +wturn3*eello_turn3 &
+ +wturn6*eello_turn6+wel_loc*eel_loc &
+ +edihcnstr+wtor_d*etors_d+wsccor*esccor &
+ +wbond*estr
+#else
+ etot=wsc*evdw+wscp*evdw2 &
+ +welec*(ees+evdw1) &
+ +wang*ebe+wtor*etors+wscloc*escloc &
+ +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
+ +wcorr6*ecorr6+wturn4*eello_turn4 &
+ +wturn3*eello_turn3 &
+ +wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
+ +wtor_d*etors_d+wsccor*esccor &
+ +wbond*estr
+#endif
+
+#ifdef DEBUG
+ write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),&
+ etot,potEmin
+#endif
+#ifdef DEBUG
+ if (iparm.eq.1 .and. ib.eq.1) then
+ write (iout,*)"Conformation",i
+ energia(0)=etot
+ do k=1,max_ene
+ energia(k)=enetb(k,i,iparm)
+ enddo
+! call enerprint(energia(0),fT)
+ call enerprint(energia(0))
+ endif
+#endif
+ do kk=1,nR(ib,iparm)
+ Econstr=0.0d0
+ do j=1,nQ
+ ddW = q(j,i)
+ Econstr=Econstr+Kh(j,kk,ib,iparm) &
+ *(ddW-q0(j,kk,ib,iparm))**2
+ enddo
+ v(i,kk,ib,iparm)= &
+ -beta_h(ib,iparm)*(etot-potEmin+Econstr)
+#ifdef DEBUG
+ write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,&
+ etot,potEmin,etot-potEmin,v(i,kk,ib,iparm)
+#endif
+ enddo ! kk
+ enddo ! ib
+ enddo ! iparm
+ enddo ! i
+! Simple iteration to calculate free energies corresponding to all simulation
+! runs.
+ do iter=1,maxit
+
+! Compute new free-energy values corresponding to the righ-hand side of the
+! equation and their derivatives.
+ write (iout,*) "------------------------fi"
+#ifdef MPI
+ do t=1,scount(me1)
+#else
+ do t=1,ntot(islice)
+#endif
+ vmax=-1.0d+20
+ do i=1,nParmSet
+ do k=1,nT_h(i)
+ do l=1,nR(k,i)
+ vf=v(t,l,k,i)+f(l,k,i)
+ if (vf.gt.vmax) vmax=vf
+ enddo
+ enddo
+ enddo
+ denom=0.0d0
+ do i=1,nParmSet
+ do k=1,nT_h(i)
+ do l=1,nR(k,i)
+ aux=f(l,k,i)+v(t,l,k,i)-vmax
+ if (aux.gt.-200.0d0) &
+ denom=denom+snk(l,k,i,islice)*dexp(aux)
+ enddo
+ enddo
+ enddo
+ entfac(t)=-dlog(denom)-vmax
+#ifdef DEBUG
+ write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
+#endif
+ enddo
+ do iparm=1,nParmSet
+ do iib=1,nT_h(iparm)
+ do ii=1,nR(iib,iparm)
+#ifdef MPI
+ fi_p(ii,iib,iparm)=0.0d0
+ do t=1,scount(me)
+ fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm) &
+ +dexp(v(t,ii,iib,iparm)+entfac(t))
+#ifdef DEBUG
+ write (iout,'(4i5,3e15.5)') t,ii,iib,iparm,&
+ v(t,ii,iib,iparm),entfac(t),fi_p(ii,iib,iparm)
+#endif
+ enddo
+#else
+ fi(ii,iib,iparm)=0.0d0
+ do t=1,ntot(islice)
+ fi(ii,iib,iparm)=fi(ii,iib,iparm) &
+ +dexp(v(t,ii,iib,iparm)+entfac(t))
+ enddo
+#endif
+ enddo ! ii
+ enddo ! iib
+ enddo ! iparm
+
+#ifdef MPI
+#ifdef DEBUG
+ write (iout,*) "fi before MPI_Reduce me",me,' master',master
+ do iparm=1,nParmSet
+ do ib=1,nT_h(nparmset)
+ write (iout,*) "iparm",iparm," ib",ib
+ write (iout,*) "beta=",beta_h(ib,iparm)
+ write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
+ enddo
+ enddo
+#endif
+ write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,&
+ maxR*MaxT_h*nParmSet
+ write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,&
+ " WHAM_COMM",WHAM_COMM
+ call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet,&
+ MPI_DOUBLE_PRECISION,&
+ MPI_SUM,Master,WHAM_COMM,IERROR)
+#ifdef DEBUG
+ write (iout,*) "fi after MPI_Reduce nparmset",nparmset
+ do iparm=1,nParmSet
+ write (iout,*) "iparm",iparm
+ do ib=1,nT_h(iparm)
+ write (iout,*) "beta=",beta_h(ib,iparm)
+ write (iout,'(8e15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
+ enddo
+ enddo
+#endif
+ if (me1.eq.Master) then
+#endif
+ avefi=0.0d0
+ do iparm=1,nParmSet
+ do ib=1,nT_h(iparm)
+ do i=1,nR(ib,iparm)
+ fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))
+ avefi=avefi+fi(i,ib,iparm)
+ enddo
+ enddo
+ enddo
+ avefi=avefi/nFi
+ do iparm=1,nParmSet
+ write (iout,*) "Parameter set",iparm
+ do ib =1,nT_h(iparm)
+ write (iout,*) "beta=",beta_h(ib,iparm)
+ do i=1,nR(ib,iparm)
+ fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
+ enddo
+ write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
+ write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
+ enddo
+ enddo
+
+! Compute the norm of free-energy increments.
+ finorm=0.0d0
+ do iparm=1,nParmSet
+ do ib=1,nT_h(iparm)
+ do i=1,nR(ib,iparm)
+ finorm=finorm+dabs(fi(i,ib,iparm)-f(i,ib,iparm))
+ f(i,ib,iparm)=fi(i,ib,iparm)
+ enddo
+ enddo
+ enddo
+
+ write (iout,*) 'Iteration',iter,' finorm',finorm
+
+#ifdef MPI
+ endif
+ call MPI_Bcast(f(1,1,1),MaxR*MaxT_h*nParmSet,&
+ MPI_DOUBLE_PRECISION,Master,&
+ WHAM_COMM,IERROR)
+ call MPI_Bcast(finorm,1,MPI_DOUBLE_PRECISION,Master,&
+ WHAM_COMM,IERROR)
+#endif
+! Exit, if the increment norm is smaller than pre-assigned tolerance.
+ if (finorm.lt.fimin) then
+ write (iout,*) 'Iteration converged'
+ goto 20
+ endif
+
+ enddo ! iter
+
+ 20 continue
+! Now, put together the histograms from all simulations, in order to get the
+! unbiased total histogram.
+#ifdef MPI
+ do t=0,tmax
+ hfin_ent_p(t)=0.0d0
+ enddo
+#else
+ do t=0,tmax
+ hfin_ent(t)=0.0d0
+ enddo
+#endif
+ write (iout,*) "--------------hist"
+#ifdef MPI
+ do iparm=1,nParmSet
+ do i=0,nGridT
+ sumW_p(i,iparm)=0.0d0
+ sumE_p(i,iparm)=0.0d0
+ sumEbis_p(i,iparm)=0.0d0
+ sumEsq_p(i,iparm)=0.0d0
+ do j=1,nQ+2
+ sumQ_p(j,i,iparm)=0.0d0
+ sumQsq_p(j,i,iparm)=0.0d0
+ sumEQ_p(j,i,iparm)=0.0d0
+ enddo
+ enddo
+ enddo
+ upindE_p=0
+#else
+ do iparm=1,nParmSet
+ do i=0,nGridT
+ sumW(i,iparm)=0.0d0
+ sumE(i,iparm)=0.0d0
+ sumEbis(i,iparm)=0.0d0
+ sumEsq(i,iparm)=0.0d0
+ do j=1,nQ+2
+ sumQ(j,i,iparm)=0.0d0
+ sumQsq(j,i,iparm)=0.0d0
+ sumEQ(j,i,iparm)=0.0d0
+ enddo
+ enddo
+ enddo
+ upindE=0
+#endif
+! 8/26/05 entropy distribution
+#ifdef MPI
+ entmin_p=1.0d10
+ entmax_p=-1.0d10
+ do t=1,scount(me1)
+! ent=-dlog(entfac(t))
+ ent=entfac(t)
+ if (ent.lt.entmin_p) entmin_p=ent
+ if (ent.gt.entmax_p) entmax_p=ent
+ enddo
+ write (iout,*) "entmin",entmin_p," entmax",entmax_p
+! write (iout,*) "entmin_p",entmin_p," entmax_p",entmax_p
+ call flush(iout)
+ call MPI_Allreduce(entmin_p,entmin,1,MPI_DOUBLE_PRECISION,MPI_MIN,&
+ WHAM_COMM,IERROR)
+ call MPI_Allreduce(entmax_p,entmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,&
+ WHAM_COMM,IERROR)
+ write (iout,*) "entmin",entmin_p," entmax",entmax_p
+! write (iout,*) "entmin_p",entmin_p," entmax_p",entmax_p
+ ientmax=entmax-entmin
+!iientmax=entmax-entmin !el
+!write (iout,*) "ientmax",ientmax,entmax,entmin
+!write (iout,*) "iientmax",iientmax
+ if (ientmax.gt.2000) ientmax=2000
+ write (iout,*) "entmin",entmin," entmax",entmax," ientmax",ientmax
+ call flush(iout)
+ do t=1,scount(me1)
+! ient=-dlog(entfac(t))-entmin
+ ient=entfac(t)-entmin
+ if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
+ enddo
+ call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,&
+ MPI_SUM,WHAM_COMM,IERROR)
+ if (me1.eq.Master) then
+ write (iout,*) "Entropy histogram"
+ do i=0,ientmax
+ write(iout,'(f15.4,i10)') entmin+i,histent(i)
+ enddo
+ endif
+#else
+ entmin=1.0d10
+ entmax=-1.0d10
+ do t=1,ntot(islice)
+ ent=entfac(t)
+ if (ent.lt.entmin) entmin=ent
+ if (ent.gt.entmax) entmax=ent
+ enddo
+ ientmax=-dlog(entmax)-entmin
+ if (ientmax.gt.2000) ientmax=2000
+ do t=1,ntot(islice)
+ ient=entfac(t)-entmin
+ if (ient.le.2000) histent(ient)=histent(ient)+1
+ enddo
+ write (iout,*) "Entropy histogram"
+ do i=0,ientmax
+ write(iout,'(2f15.4)') entmin+i,histent(i)
+ enddo
+#endif
+
+#ifdef MPI
+ write (iout,*) "me1",me1," scount",scount(me1) !d
+
+ do iparm=1,nParmSet
+
+#ifdef MPI
+ do ib=1,nT_h(iparm)
+ do t=0,tmax
+ hfin_p(t,ib)=0.0d0
+ enddo
+ enddo
+ do i=1,maxindE
+ histE_p(i)=0.0d0
+ enddo
+#else
+ do ib=1,nT_h(iparm)
+ do t=0,tmax
+ hfin(t,ib)=0.0d0
+ enddo
+ enddo
+ do i=1,maxindE
+ histE(i)=0.0d0
+ enddo
+#endif
+ do ib=1,nT_h(iparm)
+ do i=0,MaxBinRms
+ do j=0,MaxBinRgy
+ hrmsrgy(j,i,ib)=0.0d0
+#ifdef MPI
+ hrmsrgy_p(j,i,ib)=0.0d0
+#endif
+ enddo
+ enddo
+ enddo
+
+ do t=1,scount(me1)
+#else
+ do t=1,ntot(islice)
+#endif
+ ind = ind_point(t)
+#ifdef MPI
+ hfin_ent_p(ind)=hfin_ent_p(ind)+dexp(entfac(t))
+#else
+ hfin_ent(ind)=hfin_ent(ind)+dexp(entfac(t))
+#endif
+! write (iout,'(2i5,20f8.2)') "debug",t,t,(enetb(k,t,iparm),k=1,21)
+ call restore_parm(iparm)
+! evdw=enetb(21,t,iparm)
+ evdw=enetb(20,t,iparm)
+ evdw_t=enetb(1,t,iparm)
+#ifdef SCP14
+! evdw2_14=enetb(17,t,iparm)
+ evdw2_14=enetb(18,t,iparm)
+ evdw2=enetb(2,t,iparm)+evdw2_14
+#else
+ evdw2=enetb(2,t,iparm)
+ evdw2_14=0.0d0
+#endif
+#ifdef SPLITELE
+ ees=enetb(3,t,iparm)
+ evdw1=enetb(16,t,iparm)
+#else
+ ees=enetb(3,t,iparm)
+ evdw1=0.0d0
+#endif
+ ecorr=enetb(4,t,iparm)
+ ecorr5=enetb(5,t,iparm)
+ ecorr6=enetb(6,t,iparm)
+ eel_loc=enetb(7,t,iparm)
+ eello_turn3=enetb(8,t,iparm)
+ eello_turn4=enetb(9,t,iparm)
+ eello_turn6=enetb(10,t,iparm)
+ ebe=enetb(11,t,iparm)
+ escloc=enetb(12,t,iparm)
+ etors=enetb(13,t,iparm)
+ etors_d=enetb(14,t,iparm)
+ ehpb=enetb(15,t,iparm)
+! estr=enetb(18,t,iparm)
+ estr=enetb(17,t,iparm)
+! esccor=enetb(19,t,iparm)
+ esccor=enetb(21,t,iparm)
+! edihcnstr=enetb(20,t,iparm)
+ edihcnstr=enetb(19,t,iparm)
+ edihcnstr=0.0d0
+ do k=0,nGridT
+ betaT=startGridT+k*delta_T
+ temper=betaT
+!write(iout,*)"kkkkkkkk",betaT,startGridT,k,delta_T
+!d fT=T0/betaT
+!d ft=2*T0/(T0+betaT)
+ if (rescale_modeW.eq.1) then
+ quot=betaT/T0
+ quotl=1.0d0
+ kfacl=1.0d0
+ do l=1,5
+ quotl1=quotl
+ quotl=quotl*quot
+ kfacl=kfacl*kfac
+ denom=kfacl-1.0d0+quotl
+ fT(l)=kfacl/denom
+ ftprim(l)=-l*ft(l)*quotl1/(T0*denom)
+ ftbis(l)=l*kfacl*quotl1* &
+ (2*l*quotl-(l-1)*denom)/(quot*t0*t0*denom**3)
+ enddo
+#if defined(FUNCTH)
+ ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/ &
+ 320.0d0
+ ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
+ ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0) &
+ /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
+#elif defined(FUNCT)
+ fT(6)=betaT/T0
+ ftprim(6)=1.0d0/T0
+ ftbis(6)=0.0d0
+#else
+ fT(6)=1.0d0
+ ftprim(6)=0.0d0
+ ftbis(6)=0.0d0
+#endif
+ else if (rescale_modeW.eq.2) then
+ quot=betaT/T0
+ quotl=1.0d0
+ do l=1,5
+ quotl1=quotl
+ quotl=quotl*quot
+ eplus=dexp(quotl)
+ eminus=dexp(-quotl)
+ logfac=1.0d0/dlog(eplus+eminus)
+ tanhT=(eplus-eminus)/(eplus+eminus)
+ fT(l)=1.12692801104297249644d0*logfac
+ ftprim(l)=-l*quotl1*ft(l)*tanhT*logfac/T0
+ ftbis(l)=(l-1)*ftprim(l)/(quot*T0)- &
+ 2*l*quotl1/T0*logfac* &
+ (2*l*quotl1*ft(l)/(T0*(eplus+eminus)**2) &
+ +ftprim(l)*tanhT)
+ enddo
+#if defined(FUNCTH)
+ ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/ &
+ 320.0d0
+ ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
+ ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0) &
+ /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
+#elif defined(FUNCT)
+ fT(6)=betaT/T0
+ ftprim(6)=1.0d0/T0
+ ftbis(6)=0.0d0
+#else
+ fT(6)=1.0d0
+ ftprim(6)=0.0d0
+ ftbis(6)=0.0d0
+#endif
+ else if (rescale_modeW.eq.0) then
+ do l=1,5
+ fT(l)=1.0d0
+ ftprim(l)=0.0d0
+ enddo
+ else
+ write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",&
+ rescale_modeW
+ call flush(iout)
+ return 1
+ endif
+! write (iout,*) "ftprim",ftprim
+! write (iout,*) "ftbis",ftbis
+ betaT=1.0d0/(1.987D-3*betaT)
+#ifdef SPLITELE
+ etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
+ +wvdwpp*evdw1 &
+ +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
+ +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+ +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
+ +ft(2)*wturn3*eello_turn3 &
+ +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc &
+ +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
+ +wbond*estr
+ eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees &
+ +ftprim(1)*wtor*etors+ &
+ ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ &
+ ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+ &
+ ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ &
+ ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ &
+ ftprim(1)*wsccor*esccor
+ ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+ &
+ ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ &
+ ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ &
+ ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ &
+ ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ &
+ ftbis(1)*wsccor*esccor
+#else
+ etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
+ +ft(1)*welec*(ees+evdw1) &
+ +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
+ +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
+ +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
+ +ft(2)*wturn3*eello_turn3 &
+ +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc+edihcnstr &
+ +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
+ +wbond*estr
+ eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1) &
+ +ftprim(1)*wtor*etors+ &
+ ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ &
+ ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+ &
+ ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ &
+ ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ &
+ ftprim(1)*wsccor*esccor
+ ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+ &
+ ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ &
+ ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ &
+ ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ &
+ ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ &
+ ftprim(1)*wsccor*esccor
+#endif
+ weight=dexp(-betaT*(etot-potEmin)+entfac(t))
+#ifdef DEBUG
+ write (iout,*) "iparm",iparm," t",t," betaT",betaT,&
+ " etot",etot," entfac",entfac(t),&
+ " weight",weight," ebis",ebis
+#endif
+ etot=etot-temper*eprim
+#ifdef MPI
+ sumW_p(k,iparm)=sumW_p(k,iparm)+weight
+ sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
+ sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
+ sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
+ do j=1,nQ+2
+ sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
+ sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
+ sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm) &
+ +etot*q(j,t)*weight
+ enddo
+#else
+ sumW(k,iparm)=sumW(k,iparm)+weight
+ sumE(k,iparm)=sumE(k,iparm)+etot*weight
+ sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
+ sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
+ do j=1,nQ+2
+ sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
+ sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
+ sumEQ(j,k,iparm)=sumEQ(j,k,iparm) &
+ +etot*q(j,t)*weight
+ enddo
+#endif
+ enddo
+ indE = aint(potE(t,iparm)-aint(potEmin))
+ if (indE.ge.0 .and. indE.le.maxinde) then
+ if (indE.gt.upindE_p) upindE_p=indE
+ histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
+ endif
+#ifdef MPI
+ do ib=1,nT_h(iparm)
+ expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+ hfin_p(ind,ib)=hfin_p(ind,ib)+ &
+ dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+ if (rmsrgymap) then
+ indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
+ indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
+ hrmsrgy_p(indrgy,indrms,ib)= &
+ hrmsrgy_p(indrgy,indrms,ib)+expfac
+ endif
+ enddo
+#else
+ do ib=1,nT_h(iparm)
+ expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+ hfin(ind,ib)=hfin(ind,ib)+ &
+ dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
+ if (rmsrgymap) then
+ indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
+ indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
+ hrmsrgy(indrgy,indrms,ib)= &
+ hrmsrgy(indrgy,indrms,ib)+expfac
+ endif
+ enddo
+#endif
+ enddo ! t
+ do ib=1,nT_h(iparm)
+ if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+ if (rmsrgymap) then
+ call MPI_Reduce(hrmsrgy_p(0,0,ib),hrmsrgy(0,0,ib),&
+ (MaxBinRgy+1)*(nbin_rms+1),MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
+ WHAM_COMM,IERROR)
+ endif
+ enddo
+ call MPI_Reduce(upindE_p,upindE,1,&
+ MPI_INTEGER,MPI_MAX,Master,WHAM_COMM,IERROR)
+ call MPI_Reduce(histE_p(0),histE(0),maxindE,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+
+ if (me1.eq.master) then
+
+ if (histout) then
+
+ write (iout,'(6x,$)')
+ write (iout,'(f20.2,$)') (1.0d0/(1.987D-3*beta_h(ib,iparm)),&
+ ib=1,nT_h(iparm))
+ write (iout,*)
+
+ write (iout,'(/a)') 'Final histograms'
+ if (histfile) then
+ if (nslice.eq.1) then
+ if (separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ histname=prefix(:ilen(prefix))//'_par'//licz3//'.hist'
+ else
+ histname=prefix(:ilen(prefix))//'.hist'
+ endif
+ else
+ if (separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ histname=prefix(:ilen(prefix))//'_par'//licz3// &
+ '_slice_'//licz2//'.hist'
+ else
+ histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.hist'
+ endif
+ endif
+#if defined(AIX) || defined(PGI)
+ open (ihist,file=histname,position='append')
+#else
+ open (ihist,file=histname,access='append')
+#endif
+ endif
+
+ do t=0,tmax
+ liczbaW=t
+ sumH=0.0d0
+ do ib=1,nT_h(iparm)
+ sumH=sumH+hfin(t,ib)
+ enddo
+ if (sumH.gt.0.0d0) then
+ do j=1,nQ
+ jj = mod(liczbaW,nbin1)
+ liczbaW=liczbaW/nbin1
+ write (iout,'(f6.3,$)') dmin+(jj+0.5d0)*delta
+ if (histfile) &
+ write (ihist,'(f6.3,$)') dmin+(jj+0.5d0)*delta
+ enddo
+ do ib=1,nT_h(iparm)
+ write (iout,'(e20.10,$)') hfin(t,ib)
+ if (histfile) write (ihist,'(e20.10,$)') hfin(t,ib)
+ enddo
+ write (iout,'(i5)') iparm
+ if (histfile) write (ihist,'(i5)') iparm
+ endif
+ enddo
+
+ endif
+
+ if (entfile) then
+ if (nslice.eq.1) then
+ if (separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ histname=prefix(:ilen(prefix))//"_par"//licz3//'.ent'
+ else
+ histname=prefix(:ilen(prefix))//'.ent'
+ endif
+ else
+ if (separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ histname=prefix(:ilen(prefix))//'par_'//licz3// &
+ '_slice_'//licz2//'.ent'
+ else
+ histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.ent'
+ endif
+ endif
+#if defined(AIX) || defined(PGI)
+ open (ihist,file=histname,position='append')
+#else
+ open (ihist,file=histname,access='append')
+#endif
+ write (ihist,'(a)') "# Microcanonical entropy"
+ do i=0,upindE
+ write (ihist,'(f8.0,$)') dint(potEmin)+i
+ if (histE(i).gt.0.0e0) then
+ write (ihist,'(f15.5,$)') dlog(histE(i))
+ else
+ write (ihist,'(f15.5,$)') 0.0d0
+ endif
+ enddo
+ write (ihist,*)
+ close(ihist)
+ endif
+ write (iout,*) "Microcanonical entropy"
+ do i=0,upindE
+ write (iout,'(f8.0,$)') dint(potEmin)+i
+ if (histE(i).gt.0.0e0) then
+ write (iout,'(f15.5,$)') dlog(histE(i))
+ else
+ write (iout,'(f15.5,$)') 0.0d0
+ endif
+ write (iout,*)
+ enddo
+ if (rmsrgymap) then
+ if (nslice.eq.1) then
+ if (separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ histname=prefix(:ilen(prefix))//'_par'//licz3//'.rmsrgy'
+ else
+ histname=prefix(:ilen(prefix))//'.rmsrgy'
+ endif
+ else
+ if (separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ histname=prefix(:ilen(prefix))//'_par'//licz3// &
+ '_slice_'//licz2//'.rmsrgy'
+ else
+ histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.rmsrgy'
+ endif
+ endif
+#if defined(AIX) || defined(PGI)
+ open (ihist,file=histname,position='append')
+#else
+ open (ihist,file=histname,access='append')
+#endif
+ do i=0,nbin_rms
+ do j=0,nbin_rgy
+ write(ihist,'(2f8.2,$)') &
+ rgymin+deltrgy*j,rmsmin+deltrms*i
+ do ib=1,nT_h(iparm)
+ if (hrmsrgy(j,i,ib).gt.0.0d0) then
+ write(ihist,'(e14.5,$)') &
+ -dlog(hrmsrgy(j,i,ib))/beta_h(ib,iparm) &
+ +potEmin
+ else
+ write(ihist,'(e14.5,$)') 1.0d6
+ endif
+ enddo
+ write (ihist,'(i2)') iparm
+ enddo
+ enddo
+ close(ihist)
+ endif
+ endif
+ enddo ! iparm
+#ifdef MPI
+ call MPI_Reduce(hfin_ent_p(0),hfin_ent(0),nbin,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+ call MPI_Reduce(sumW_p(0,1),sumW(0,1),(nGridT+1)*nParmSet,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+ call MPI_Reduce(sumE_p(0,1),sumE(0,1),(nGridT+1)*nParmSet,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+ call MPI_Reduce(sumEbis_p(0,1),sumEbis(0,1),(nGridT+1)*nParmSet,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+ call MPI_Reduce(sumEsq_p(0,1),sumEsq(0,1),(nGridT+1)*nParmSet,&
+ MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
+ call MPI_Reduce(sumQ_p(1,0,1),sumQ(1,0,1),&
+ MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
+ WHAM_COMM,IERROR)
+ call MPI_Reduce(sumQsq_p(1,0,1),sumQsq(1,0,1),&
+ MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
+ WHAM_COMM,IERROR)
+ call MPI_Reduce(sumEQ_p(1,0,1),sumEQ(1,0,1),&
+ MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
+ WHAM_COMM,IERROR)
+ if (me.eq.master) then
+#endif
+ write (iout,'(/a)') 'Thermal characteristics of folding'
+ if (nslice.eq.1) then
+ nazwa=prefix
+ else
+ nazwa=prefix(:ilen(prefix))//"_slice_"//licz2
+ endif
+ iln=ilen(nazwa)
+ if (nparmset.eq.1 .and. .not.separate_parset) then
+ nazwa=nazwa(:iln)//".thermal"
+ else if (nparmset.eq.1 .and. separate_parset) then
+ write(licz3,"(bz,i3.3)") myparm
+ nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
+ endif
+ do iparm=1,nParmSet
+ if (nparmset.gt.1) then
+ write(licz3,"(bz,i3.3)") iparm
+ nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
+ endif
+ open(34,file=nazwa)
+ if (separate_parset) then
+ write (iout,'(a,i3)') "Parameter set",myparm
+ else
+ write (iout,'(a,i3)') "Parameter set",iparm
+ endif
+ do i=0,NGridT
+ sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
+ sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/ &
+ sumW(i,iparm)
+ sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm) &
+ -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
+ do j=1,nQ+2
+ sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
+ sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm) &
+ -sumQ(j,i,iparm)**2
+ sumEQ(j,i,iparm)=sumEQ(j,i,iparm)/sumW(i,iparm) &
+ -sumQ(j,i,iparm)*sumE(i,iparm)
+ enddo
+ sumW(i,iparm)=-dlog(sumW(i,iparm))*(1.987D-3* &
+ (startGridT+i*delta_T))+potEmin
+ write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,&
+ sumW(i,iparm),sumE(i,iparm)
+ write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+ write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),&
+ (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+ write (iout,*)
+ write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,&
+ sumW(i,iparm),sumE(i,iparm)
+ write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
+ write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),&
+ (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+ write (34,*)
+ call flush(34)
+ enddo
+ close(34)
+ enddo
+ if (histout) then
+ do t=0,tmax
+ if (hfin_ent(t).gt.0.0d0) then
+ liczbaW=t
+ jj = mod(liczbaW,nbin1)
+ write (iout,'(f6.3,e20.10," ent")') dmin+(jj+0.5d0)*delta,&
+ hfin_ent(t)
+ if (histfile) write (ihist,'(f6.3,e20.10," ent")') &
+ dmin+(jj+0.5d0)*delta,&
+ hfin_ent(t)
+ endif
+ enddo
+ if (histfile) close(ihist)
+ endif
+
+#ifdef ZSCORE
+! Write data for zscore
+ if (nslice.eq.1) then
+ zscname=prefix(:ilen(prefix))//".zsc"
+ else
+ zscname=prefix(:ilen(prefix))//"_slice_"//licz2//".zsc"
+ endif
+#if defined(AIX) || defined(PGI)
+ open (izsc,file=prefix(:ilen(prefix))//'.zsc',position='append')
+#else
+ open (izsc,file=prefix(:ilen(prefix))//'.zsc',access='append')
+#endif
+ write (izsc,'("NQ=",i1," NPARM=",i1)') nQ,nParmSet
+ do iparm=1,nParmSet
+ write (izsc,'("NT=",i1)') nT_h(iparm)
+ do ib=1,nT_h(iparm)
+ write (izsc,'("TEMP=",f6.1," NR=",i2," SNK=",$)') &
+ 1.0d0/(beta_h(ib,iparm)*1.987D-3),nR(ib,iparm)
+ jj = min0(nR(ib,iparm),7)
+ write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=1,jj)
+ write (izsc,'(a1,$)') (" ",i=22+8*jj+1,79)
+ write (izsc,'("&")')
+ if (nR(ib,iparm).gt.7) then
+ do ii=8,nR(ib,iparm),9
+ jj = min0(nR(ib,iparm),ii+8)
+ write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=ii,jj)
+ write (izsc,'(a1,$') (" ",i=(jj-ii+1)*8+1,79)
+ write (izsc,'("&")')
+ enddo
+ endif
+ write (izsc,'("FI=",$)')
+ jj=min0(nR(ib,iparm),7)
+ write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=1,jj)
+ write (izsc,'(a1,$)') (" ",i=3+10*jj+1,79)
+ write (izsc,'("&")')
+ if (nR(ib,iparm).gt.7) then
+ do ii=8,nR(ib,iparm),9
+ jj = min0(nR(ib,iparm),ii+8)
+ write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=ii,jj)
+ if (jj.eq.nR(ib,iparm)) then
+ write (izsc,*)
+ else
+ write (izsc,'(a1,$)') (" ",i=10*(jj-ii+1)+1,79)
+ write (izsc,'(t80,"&")')
+ endif
+ enddo
+ endif
+ do i=1,nR(ib,iparm)
+ write (izsc,'("KH=",$)')
+ write (izsc,'(f7.2,$)') (Kh(j,i,ib,iparm),j=1,nQ)
+ write (izsc,'(" Q0=",$)')
+ write (izsc,'(f7.5,$)') (q0(j,i,ib,iparm),j=1,nQ)
+ write (izsc,*)
+ enddo
+ enddo
+ enddo
+ close(izsc)
+#endif
+#ifdef MPI
+ endif
+#endif
+ return
+ end subroutine WHAMCALC
+!-----------------------------------------------------------------------------
+ end module wham_calc
+
projects / unres4.git / blobdiff