2 !-----------------------------------------------------------------------------
12 !-----------------------------------------------------------------------------
15 !-----------------------------------------------------------------------------
17 !-----------------------------------------------------------------------------
19 subroutine WHAMCALC(islice,*)
20 ! Weighed Histogram Analysis Method (WHAM) code
21 ! Written by A. Liwo based on the work of Kumar et al.,
22 ! J.Comput.Chem., 13, 1011 (1992)
24 ! 2/1/05 Multiple temperatures allowed.
25 ! 2/2/05 Free energies calculated directly from data points
26 ! acc. to Eq. (21) of Kumar et al.; final histograms also
27 ! constructed based on this equation.
28 ! 2/12/05 Multiple parameter sets included
30 ! 2/2/05 Parallel version
34 use io_base, only:ilen
39 ! include "DIMENSIONS"
40 ! include "DIMENSIONS.ZSCOPT"
41 ! include "DIMENSIONS.FREE"
42 integer,parameter :: NGridT=400
43 integer,parameter :: MaxBinRms=100,MaxBinRgy=100
44 integer,parameter :: MaxHdim=200
45 ! parameter (MaxHdim=200000)
46 integer,parameter :: maxinde=200
48 integer :: ierror,errcode,status(MPI_STATUS_SIZE)
50 ! include "COMMON.CONTROL"
51 ! include "COMMON.IOUNITS"
52 ! include "COMMON.FREE"
53 ! include "COMMON.ENERGIES"
54 ! include "COMMON.FFIELD"
55 ! include "COMMON.SBRIDGE"
56 ! include "COMMON.PROT"
57 ! include "COMMON.ENEPS"
58 integer,parameter :: MaxPoint=MaxStr,&
59 MaxPointProc=MaxStr_Proc
60 real(kind=8),parameter :: finorm_max=1.0d0
61 real(kind=8) :: potfac,expfac,vf
62 ! real(kind=8) :: potfac,entmin,entmax,expfac,vf
64 integer :: i,ii,j,jj,k,kk,l,m,ind,iter,t,tmax,ient,ientmax,iln
65 integer :: start,end,iharm,ib,iib,nbin1,nbin,nbin_rms,nbin_rgy,&
66 nbin_rmsrgy,liczbaW,iparm,nFi,indrgy,indrms
67 ! 4/17/17 AKS & AL: histent is obsolete
68 integer :: htot(0:MaxHdim)!,histent(0:2000)
69 real(kind=8) :: v(MaxPointProc,MaxR,MaxT_h,nParmSet) !(MaxPointProc,MaxR,MaxT_h,Max_Parm)
70 real(kind=8) :: energia(0:n_ene)
71 !el real(kind=8) :: energia(0:max_ene)
73 integer :: tmax_t,upindE_p
74 real(kind=8) :: fi_p(MaxR,MaxT_h,nParmSet) !(MaxR,MaxT_h,Max_Parm)
75 real(kind=8),dimension(0:nGridT,nParmSet) :: sumW_p,sumE_p,&
76 sumEbis_p,sumEsq_p !(0:nGridT,Max_Parm)
77 real(kind=8),dimension(MaxQ1,0:nGridT,nParmSet) :: sumQ_p,&
78 sumQsq_p,sumEQ_p,sumEprim_p !(MaxQ1,0:nGridT,Max_Parm)
79 real(kind=8) :: hfin_p(0:MaxHdim,maxT_h),&
80 hfin_ent_p(0:MaxHdim),histE_p(0:maxindE),sumH,&
81 hrmsrgy_p(0:MaxBinRgy,0:MaxBinRms,maxT_h)
82 real(kind=8) :: rgymin_t,rmsmin_t,rgymax_t,rmsmax_t
83 real(kind=8) :: potEmin_t!,entmin_p,entmax_p
84 ! integer :: histent_p(0:2000)
85 logical :: lprint=.true.
87 real(kind=8) :: delta_T=1.0d0,iientmax
88 real(kind=8) :: rgymin,rmsmin,rgymax,rmsmax
89 real(kind=8),dimension(0:nGridT,nParmSet) :: sumW,sumE,&
90 sumEsq,sumEprim,sumEbis !(0:NGridT,Max_Parm)
91 real(kind=8),dimension(MaxQ1,0:nGridT,nParmSet) :: sumQ,&
92 sumQsq,sumEQ !(MaxQ1,0:NGridT,Max_Parm)
93 real(kind=8) :: betaT,weight,econstr
94 real(kind=8) :: fi(MaxR,MaxT_h,nParmSet),& !(MaxR,maxT_h,Max_Parm)
95 ddW,dd1,dd2,hh,dmin,denom,finorm,avefi,pom,&
96 hfin(0:MaxHdim,maxT_h),histE(0:maxindE),&
97 hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h),&
99 hfin_ent(0:MaxHdim),vmax,aux
100 real(kind=8) :: fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,&
101 eprim,ebis,temper,kfac=2.4d0,T0=300.0d0,startGridT=200.0d0,&
102 eplus,eminus,logfac,tanhT,tt
103 real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,&
104 escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,&
105 eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
107 integer :: ind_point(maxpoint),upindE,indE
108 character(len=16) :: plik
109 character(len=1) :: licz1
110 character(len=2) :: licz2
111 character(len=3) :: licz3
112 character(len=128) :: nazwa
117 write(licz2,'(bz,i2.2)') islice
119 write (iout,'(//80(1h-)/"Solving WHAM equations for slice",&
120 i2/80(1h-)//)') islice
121 write (iout,*) "delta",delta," nbin1",nbin1
122 write (iout,*) "MaxN",MaxN," MaxQ",MaxQ," MaHdim",MaxHdim
140 if (potE(i,j).le.potEmin) potEmin=potE(i,j)
142 if (q(nQ+1,i).lt.rmsmin) rmsmin=q(nQ+1,i)
143 if (q(nQ+1,i).gt.rmsmax) rmsmax=q(nQ+1,i)
144 if (q(nQ+2,i).lt.rgymin) rgymin=q(nQ+2,i)
145 if (q(nQ+2,i).gt.rgymax) rgymax=q(nQ+2,i)
148 ind=(q(j,i)-dmin+1.0d-8)/delta
150 ind_point(i)=ind_point(i)+ind
152 ind_point(i)=ind_point(i)+nbin1**(j-1)*ind
154 ! write (iout,*) "i",i," j",j," q",q(j,i)," ind_point",
157 if (ind_point(i).lt.0 .or. ind_point(i).gt.MaxHdim) then
158 write (iout,*) "Error - index exceeds range for point",i,&
159 " q=",q(j,i)," ind",ind_point(i)
161 write (iout,*) "Processor",me1
163 call MPI_Abort(MPI_COMM_WORLD, Ierror, Errcode )
168 if (ind_point(i).gt.tmax) tmax=ind_point(i)
169 htot(ind_point(i))=htot(ind_point(i))+1
171 write (iout,*) "i",i,"q",(q(j,i),j=1,nQ)," ind",ind_point(i),&
172 " htot",htot(ind_point(i))
179 write (iout,'(a)') "Numbers of counts in Q bins"
181 if (htot(t).gt.0) then
182 write (iout,'(i15,$)') t
185 jj = mod(liczbaW,nbin1)
186 liczbaW=liczbaW/nbin1
187 write (iout,'(i5,$)') jj
189 write (iout,'(i8)') htot(t)
193 write (iout,'(a,i3)') "Number of data points for parameter set",&
195 write (iout,'(i7,$)') ((snk(m,ib,iparm,islice),m=1,nr(ib,iparm)),&
197 write (iout,'(i8)') stot(islice)
203 call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,&
206 call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,&
207 MPI_MIN,WHAM_COMM,IERROR)
208 call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,&
209 MPI_MIN,WHAM_COMM,IERROR)
210 call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,&
211 MPI_MAX,WHAM_COMM,IERROR)
212 call MPI_AllReduce(rgymin,rgymin_t,1,MPI_DOUBLE_PRECISION,&
213 MPI_MIN,WHAM_COMM,IERROR)
214 call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,&
215 MPI_MAX,WHAM_COMM,IERROR)
221 write (iout,*) "potEmin",potEmin
223 rmsmin=deltrms*dint(rmsmin/deltrms)
224 rmsmax=deltrms*dint(rmsmax/deltrms)
225 rgymin=deltrms*dint(rgymin/deltrgy)
226 rgymax=deltrms*dint(rgymax/deltrgy)
227 nbin_rms=(rmsmax-rmsmin)/deltrms
228 nbin_rgy=(rgymax-rgymin)/deltrgy
229 write (iout,*) "rmsmin",rmsmin," rmsmax",rmsmax," rgymin",rgymin,&
230 " rgymax",rgymax," nbin_rms",nbin_rms," nbin_rgy",nbin_rgy
237 write (iout,*) "nFi",nFi
238 ! Compute the Boltzmann factor corresponing to restrain potentials in different
245 ! write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
248 write (iout,'(2i5,21f8.2)') i,iparm,&
249 (enetb(k,i,iparm),k=1,21)
251 call restore_parm(iparm)
253 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,&
254 wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,&
258 !el old rascale weights
260 ! if (rescale_modeW.eq.1) then
261 ! quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
268 ! fT(l)=kfacl/(kfacl-1.0d0+quotl)
271 ! tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
272 ! ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
273 !#elif defined(FUNCT)
274 ! ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
278 ! else if (rescale_modeW.eq.2) then
279 ! quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
283 ! fT(l)=1.12692801104297249644d0/ &
284 ! dlog(dexp(quotl)+dexp(-quotl))
287 ! tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
288 ! ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
289 !#elif defined(FUNCT)
290 ! ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
294 ! write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
295 ! else if (rescale_modeW.eq.0) then
300 ! write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",&
305 ! el end old rescale weights
306 call rescale_weights(1.0d0/(beta_h(ib,iparm)*1.987D-3))
308 ! call etot(enetb(0,i,iparm))
309 evdw=enetb(1,i,iparm)
310 ! evdw_t=enetb(21,i,iparm)
311 evdw_t=enetb(20,i,iparm)
313 ! evdw2_14=enetb(17,i,iparm)
314 evdw2_14=enetb(18,i,iparm)
315 evdw2=enetb(2,i,iparm)+evdw2_14
317 evdw2=enetb(2,i,iparm)
322 evdw1=enetb(16,i,iparm)
327 ecorr=enetb(4,i,iparm)
328 ecorr5=enetb(5,i,iparm)
329 ecorr6=enetb(6,i,iparm)
330 eel_loc=enetb(7,i,iparm)
331 eello_turn3=enetb(8,i,iparm)
332 eello_turn4=enetb(9,i,iparm)
333 eello_turn6=enetb(10,i,iparm)
334 ebe=enetb(11,i,iparm)
335 escloc=enetb(12,i,iparm)
336 etors=enetb(13,i,iparm)
337 etors_d=enetb(14,i,iparm)
338 ehpb=enetb(15,i,iparm)
339 ! estr=enetb(18,i,iparm)
340 estr=enetb(17,i,iparm)
341 ! esccor=enetb(19,i,iparm)
342 esccor=enetb(21,i,iparm)
343 ! edihcnstr=enetb(20,i,iparm)
344 edihcnstr=enetb(19,i,iparm)
345 ecationcation=enetb(42,i,iparm)
346 ecation_prot=enetb(41,i,iparm)
348 write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),&
349 evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,&
350 etors,etors_d,eello_turn3,eello_turn4,esccor
354 ! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
356 ! +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
357 ! +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
358 ! +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
359 ! +ft(2)*wturn3*eello_turn3 &
360 ! +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc &
361 ! +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
364 ! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
365 ! +ft(1)*welec*(ees+evdw1) &
366 ! +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
367 ! +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
368 ! +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
369 ! +ft(2)*wturn3*eello_turn3 &
370 ! +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr &
371 ! +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
376 etot=wsc*evdw+wscp*evdw2+welec*ees &
378 +wang*ebe+wtor*etors+wscloc*escloc &
379 +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
380 +wcorr6*ecorr6+wturn4*eello_turn4 &
381 +wturn3*eello_turn3 &
382 +wturn6*eello_turn6+wel_loc*eel_loc &
383 +edihcnstr+wtor_d*etors_d+wsccor*esccor &
384 +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
386 etot=wsc*evdw+wscp*evdw2 &
388 +wang*ebe+wtor*etors+wscloc*escloc &
389 +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5 &
390 +wcorr6*ecorr6+wturn4*eello_turn4 &
391 +wturn3*eello_turn3 &
392 +wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
393 +wtor_d*etors_d+wsccor*esccor &
394 +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
398 write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),&
402 if (iparm.eq.1 .and. ib.eq.1) then
403 write (iout,*)"Conformation",i
406 energia(k)=enetb(k,i,iparm)
408 ! call enerprint(energia(0),fT)
409 call enerprint(energia(0))
416 Econstr=Econstr+Kh(j,kk,ib,iparm) &
417 *(ddW-q0(j,kk,ib,iparm))**2
420 -beta_h(ib,iparm)*(etot-potEmin+Econstr)
422 write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,&
423 etot,potEmin,etot-potEmin,v(i,kk,ib,iparm)
429 ! Simple iteration to calculate free energies corresponding to all simulation
433 ! Compute new free-energy values corresponding to the righ-hand side of the
434 ! equation and their derivatives.
435 write (iout,*) "------------------------fi"
445 vf=v(t,l,k,i)+f(l,k,i)
446 if (vf.gt.vmax) vmax=vf
454 aux=f(l,k,i)+v(t,l,k,i)-vmax
455 if (aux.gt.-200.0d0) &
456 denom=denom+snk(l,k,i,islice)*dexp(aux)
460 entfac(t)=-dlog(denom)-vmax
462 write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
467 do ii=1,nR(iib,iparm)
469 fi_p(ii,iib,iparm)=0.0d0
471 fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm) &
472 +dexp(v(t,ii,iib,iparm)+entfac(t))
474 write (iout,'(4i5,3e15.5)') t,ii,iib,iparm,&
475 v(t,ii,iib,iparm),entfac(t),fi_p(ii,iib,iparm)
479 fi(ii,iib,iparm)=0.0d0
481 fi(ii,iib,iparm)=fi(ii,iib,iparm) &
482 +dexp(v(t,ii,iib,iparm)+entfac(t))
491 write (iout,*) "fi before MPI_Reduce me",me,' master',master
493 do ib=1,nT_h(nparmset)
494 write (iout,*) "iparm",iparm," ib",ib
495 write (iout,*) "beta=",beta_h(ib,iparm)
496 write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
500 write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,&
502 write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,&
503 " WHAM_COMM",WHAM_COMM
504 call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet,&
505 MPI_DOUBLE_PRECISION,&
506 MPI_SUM,Master,WHAM_COMM,IERROR)
508 write (iout,*) "fi after MPI_Reduce nparmset",nparmset
510 write (iout,*) "iparm",iparm
512 write (iout,*) "beta=",beta_h(ib,iparm)
513 write (iout,'(8e15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
517 if (me1.eq.Master) then
523 fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))
524 avefi=avefi+fi(i,ib,iparm)
530 write (iout,*) "Parameter set",iparm
532 write (iout,*) "beta=",beta_h(ib,iparm)
534 fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
536 write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
537 write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
541 ! Compute the norm of free-energy increments.
546 finorm=finorm+dabs(fi(i,ib,iparm)-f(i,ib,iparm))
547 f(i,ib,iparm)=fi(i,ib,iparm)
552 write (iout,*) 'Iteration',iter,' finorm',finorm
556 call MPI_Bcast(f(1,1,1),MaxR*MaxT_h*nParmSet,&
557 MPI_DOUBLE_PRECISION,Master,&
559 call MPI_Bcast(finorm,1,MPI_DOUBLE_PRECISION,Master,&
562 ! Exit, if the increment norm is smaller than pre-assigned tolerance.
563 if (finorm.lt.fimin) then
564 write (iout,*) 'Iteration converged'
571 ! Now, put together the histograms from all simulations, in order to get the
572 ! unbiased total histogram.
582 write (iout,*) "--------------hist"
586 sumW_p(i,iparm)=0.0d0
587 sumE_p(i,iparm)=0.0d0
588 sumEbis_p(i,iparm)=0.0d0
589 sumEsq_p(i,iparm)=0.0d0
591 sumQ_p(j,i,iparm)=0.0d0
592 sumQsq_p(j,i,iparm)=0.0d0
593 sumEQ_p(j,i,iparm)=0.0d0
603 sumEbis(i,iparm)=0.0d0
604 sumEsq(i,iparm)=0.0d0
606 sumQ(j,i,iparm)=0.0d0
607 sumQsq(j,i,iparm)=0.0d0
608 sumEQ(j,i,iparm)=0.0d0
614 ! 8/26/05 entropy distribution
619 !! ent=-dlog(entfac(t))
621 ! if (ent.lt.entmin_p) entmin_p=ent
622 ! if (ent.gt.entmax_p) entmax_p=ent
624 ! write (iout,*) "entmin",entmin_p," entmax",entmax_p
625 !! write (iout,*) "entmin_p",entmin_p," entmax_p",entmax_p
627 ! call MPI_Allreduce(entmin_p,entmin,1,MPI_DOUBLE_PRECISION,MPI_MIN,&
629 ! call MPI_Allreduce(entmax_p,entmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,&
631 ! write (iout,*) "entmin",entmin," entmax",entmax
632 ! write (iout,*) "entmin_p",entmin_p," entmax_p",entmax_p
633 ! ientmax=entmax-entmin
634 !iientmax=entmax-entmin !el
635 !write (iout,*) "ientmax",ientmax,entmax,entmin
636 !write (iout,*) "iientmax",iientmax
637 ! if (ientmax.gt.2000) ientmax=2000
638 ! write (iout,*) "entmin",entmin," entmax",entmax," ientmax",ientmax
641 !! ient=-dlog(entfac(t))-entmin
642 ! ient=entfac(t)-entmin
643 ! if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
645 ! call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,&
646 ! MPI_SUM,WHAM_COMM,IERROR)
647 ! if (me1.eq.Master) then
648 ! write (iout,*) "Entropy histogram"
650 ! write(iout,'(f15.4,i10)') entmin+i,histent(i)
656 ! do t=1,ntot(islice)
658 ! if (ent.lt.entmin) entmin=ent
659 ! if (ent.gt.entmax) entmax=ent
661 ! ientmax=-dlog(entmax)-entmin
662 ! if (ientmax.gt.2000) ientmax=2000
663 ! do t=1,ntot(islice)
664 ! ient=entfac(t)-entmin
665 ! if (ient.le.2000) histent(ient)=histent(ient)+1
667 ! write (iout,*) "Entropy histogram"
669 ! write(iout,'(2f15.4)') entmin+i,histent(i)
674 write (iout,*) "me1",me1," scount",scount(me1) !d
700 hrmsrgy(j,i,ib)=0.0d0
702 hrmsrgy_p(j,i,ib)=0.0d0
714 hfin_ent_p(ind)=hfin_ent_p(ind)+dexp(entfac(t))
716 hfin_ent(ind)=hfin_ent(ind)+dexp(entfac(t))
718 ! write (iout,'(2i5,20f8.2)') "debug",t,t,(enetb(k,t,iparm),k=1,21)
719 call restore_parm(iparm)
720 ! evdw=enetb(21,t,iparm)
721 evdw=enetb(20,t,iparm)
722 evdw_t=enetb(1,t,iparm)
724 ! evdw2_14=enetb(17,t,iparm)
725 evdw2_14=enetb(18,t,iparm)
726 evdw2=enetb(2,t,iparm)+evdw2_14
728 evdw2=enetb(2,t,iparm)
733 evdw1=enetb(16,t,iparm)
738 ecorr=enetb(4,t,iparm)
739 ecorr5=enetb(5,t,iparm)
740 ecorr6=enetb(6,t,iparm)
741 eel_loc=enetb(7,t,iparm)
742 eello_turn3=enetb(8,t,iparm)
743 eello_turn4=enetb(9,t,iparm)
744 eello_turn6=enetb(10,t,iparm)
745 ebe=enetb(11,t,iparm)
746 escloc=enetb(12,t,iparm)
747 etors=enetb(13,t,iparm)
748 etors_d=enetb(14,t,iparm)
749 ehpb=enetb(15,t,iparm)
750 ! estr=enetb(18,t,iparm)
751 estr=enetb(17,t,iparm)
752 ! esccor=enetb(19,t,iparm)
753 esccor=enetb(21,t,iparm)
754 ! edihcnstr=enetb(20,t,iparm)
755 edihcnstr=enetb(19,t,iparm)
757 ecationcation=enetb(42,t,iparm)
758 ecation_prot=enetb(41,t,iparm)
761 betaT=startGridT+k*delta_T
763 !write(iout,*)"kkkkkkkk",betaT,startGridT,k,delta_T
765 !d ft=2*T0/(T0+betaT)
766 if (rescale_modeW.eq.1) then
774 denom=kfacl-1.0d0+quotl
776 ftprim(l)=-l*ft(l)*quotl1/(T0*denom)
777 ftbis(l)=l*kfacl*quotl1* &
778 (2*l*quotl-(l-1)*denom)/(quot*t0*t0*denom**3)
781 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/ &
783 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
784 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0) &
785 /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
795 else if (rescale_modeW.eq.2) then
803 logfac=1.0d0/dlog(eplus+eminus)
804 tanhT=(eplus-eminus)/(eplus+eminus)
805 fT(l)=1.12692801104297249644d0*logfac
806 ftprim(l)=-l*quotl1*ft(l)*tanhT*logfac/T0
807 ftbis(l)=(l-1)*ftprim(l)/(quot*T0)- &
808 2*l*quotl1/T0*logfac* &
809 (2*l*quotl1*ft(l)/(T0*(eplus+eminus)**2) &
813 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/ &
815 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
816 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0) &
817 /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
827 else if (rescale_modeW.eq.0) then
833 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",&
838 ! write (iout,*) "ftprim",ftprim
839 ! write (iout,*) "ftbis",ftbis
840 betaT=1.0d0/(1.987D-3*betaT)
842 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
844 +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
845 +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
846 +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
847 +ft(2)*wturn3*eello_turn3 &
848 +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc &
849 +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
850 +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
851 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees &
852 +ftprim(1)*wtor*etors+ &
853 ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ &
854 ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+ &
855 ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ &
856 ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ &
857 ftprim(1)*wsccor*esccor
858 ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+ &
859 ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ &
860 ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ &
861 ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ &
862 ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ &
863 ftbis(1)*wsccor*esccor
865 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 &
866 +ft(1)*welec*(ees+evdw1) &
867 +wang*ebe+ft(1)*wtor*etors+wscloc*escloc &
868 +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5 &
869 +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4 &
870 +ft(2)*wturn3*eello_turn3 &
871 +ft(5)*wturn6*eello_turn6+ft(2)*wel_loc*eel_loc+edihcnstr &
872 +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor &
873 +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
874 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1) &
875 +ftprim(1)*wtor*etors+ &
876 ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ &
877 ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+ &
878 ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eello_turn6+ &
879 ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+ &
880 ftprim(1)*wsccor*esccor
881 ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+ &
882 ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+ &
883 ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+ &
884 ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eello_turn6+ &
885 ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+ &
886 ftprim(1)*wsccor*esccor
888 weight=dexp(-betaT*(etot-potEmin)+entfac(t))
890 write (iout,*) "iparm",iparm," t",t," betaT",betaT,&
891 " etot",etot," entfac",entfac(t),&
892 " weight",weight," ebis",ebis
894 etot=etot-temper*eprim
896 sumW_p(k,iparm)=sumW_p(k,iparm)+weight
897 sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
898 sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
899 sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
901 sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
902 sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
903 sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm) &
907 sumW(k,iparm)=sumW(k,iparm)+weight
908 sumE(k,iparm)=sumE(k,iparm)+etot*weight
909 sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
910 sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
912 sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
913 sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
914 sumEQ(j,k,iparm)=sumEQ(j,k,iparm) &
919 indE = aint(potE(t,iparm)-aint(potEmin))
920 if (indE.ge.0 .and. indE.le.maxinde) then
921 if (indE.gt.upindE_p) upindE_p=indE
922 histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
926 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
927 hfin_p(ind,ib)=hfin_p(ind,ib)+ &
928 dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
930 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
931 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
932 hrmsrgy_p(indrgy,indrms,ib)= &
933 hrmsrgy_p(indrgy,indrms,ib)+expfac
938 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
939 hfin(ind,ib)=hfin(ind,ib)+ &
940 dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
942 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
943 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
944 hrmsrgy(indrgy,indrms,ib)= &
945 hrmsrgy(indrgy,indrms,ib)+expfac
951 if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,&
952 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
954 call MPI_Reduce(hrmsrgy_p(0,0,ib),hrmsrgy(0,0,ib),&
955 (MaxBinRgy+1)*(nbin_rms+1),MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
959 call MPI_Reduce(upindE_p,upindE,1,&
960 MPI_INTEGER,MPI_MAX,Master,WHAM_COMM,IERROR)
961 call MPI_Reduce(histE_p(0),histE(0),maxindE,&
962 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
964 if (me1.eq.master) then
968 write (iout,'(6x,$)')
969 write (iout,'(f20.2,$)') (1.0d0/(1.987D-3*beta_h(ib,iparm)),&
973 write (iout,'(/a)') 'Final histograms'
975 if (nslice.eq.1) then
976 if (separate_parset) then
977 write(licz3,"(bz,i3.3)") myparm
978 histname=prefix(:ilen(prefix))//'_par'//licz3//'.hist'
980 histname=prefix(:ilen(prefix))//'.hist'
983 if (separate_parset) then
984 write(licz3,"(bz,i3.3)") myparm
985 histname=prefix(:ilen(prefix))//'_par'//licz3// &
986 '_slice_'//licz2//'.hist'
988 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.hist'
991 #if defined(AIX) || defined(PGI)
992 open (ihist,file=histname,position='append')
994 open (ihist,file=histname,access='append')
1002 sumH=sumH+hfin(t,ib)
1004 if (sumH.gt.0.0d0) then
1006 jj = mod(liczbaW,nbin1)
1007 liczbaW=liczbaW/nbin1
1008 write (iout,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1010 write (ihist,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1013 write (iout,'(e20.10,$)') hfin(t,ib)
1014 if (histfile) write (ihist,'(e20.10,$)') hfin(t,ib)
1016 write (iout,'(i5)') iparm
1017 if (histfile) write (ihist,'(i5)') iparm
1024 if (nslice.eq.1) then
1025 if (separate_parset) then
1026 write(licz3,"(bz,i3.3)") myparm
1027 histname=prefix(:ilen(prefix))//"_par"//licz3//'.ent'
1029 histname=prefix(:ilen(prefix))//'.ent'
1032 if (separate_parset) then
1033 write(licz3,"(bz,i3.3)") myparm
1034 histname=prefix(:ilen(prefix))//'par_'//licz3// &
1035 '_slice_'//licz2//'.ent'
1037 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.ent'
1040 #if defined(AIX) || defined(PGI)
1041 open (ihist,file=histname,position='append')
1043 open (ihist,file=histname,access='append')
1045 write (ihist,'(a)') "# Microcanonical entropy"
1047 write (ihist,'(f8.0,$)') dint(potEmin)+i
1048 if (histE(i).gt.0.0e0) then
1049 write (ihist,'(f15.5,$)') dlog(histE(i))
1051 write (ihist,'(f15.5,$)') 0.0d0
1057 write (iout,*) "Microcanonical entropy"
1059 write (iout,'(f8.0,$)') dint(potEmin)+i
1060 if (histE(i).gt.0.0e0) then
1061 write (iout,'(f15.5,$)') dlog(histE(i))
1063 write (iout,'(f15.5,$)') 0.0d0
1068 if (nslice.eq.1) then
1069 if (separate_parset) then
1070 write(licz3,"(bz,i3.3)") myparm
1071 histname=prefix(:ilen(prefix))//'_par'//licz3//'.rmsrgy'
1073 histname=prefix(:ilen(prefix))//'.rmsrgy'
1076 if (separate_parset) then
1077 write(licz3,"(bz,i3.3)") myparm
1078 histname=prefix(:ilen(prefix))//'_par'//licz3// &
1079 '_slice_'//licz2//'.rmsrgy'
1081 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.rmsrgy'
1084 #if defined(AIX) || defined(PGI)
1085 open (ihist,file=histname,position='append')
1087 open (ihist,file=histname,access='append')
1091 write(ihist,'(2f8.2,$)') &
1092 rgymin+deltrgy*j,rmsmin+deltrms*i
1094 if (hrmsrgy(j,i,ib).gt.0.0d0) then
1095 write(ihist,'(e14.5,$)') &
1096 -dlog(hrmsrgy(j,i,ib))/beta_h(ib,iparm) &
1099 write(ihist,'(e14.5,$)') 1.0d6
1102 write (ihist,'(i2)') iparm
1110 call MPI_Reduce(hfin_ent_p(0),hfin_ent(0),nbin,&
1111 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1112 call MPI_Reduce(sumW_p(0,1),sumW(0,1),(nGridT+1)*nParmSet,&
1113 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1114 call MPI_Reduce(sumE_p(0,1),sumE(0,1),(nGridT+1)*nParmSet,&
1115 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1116 call MPI_Reduce(sumEbis_p(0,1),sumEbis(0,1),(nGridT+1)*nParmSet,&
1117 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1118 call MPI_Reduce(sumEsq_p(0,1),sumEsq(0,1),(nGridT+1)*nParmSet,&
1119 MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1120 call MPI_Reduce(sumQ_p(1,0,1),sumQ(1,0,1),&
1121 MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
1123 call MPI_Reduce(sumQsq_p(1,0,1),sumQsq(1,0,1),&
1124 MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
1126 call MPI_Reduce(sumEQ_p(1,0,1),sumEQ(1,0,1),&
1127 MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,&
1129 if (me.eq.master) then
1131 write (iout,'(/a)') 'Thermal characteristics of folding'
1132 if (nslice.eq.1) then
1135 nazwa=prefix(:ilen(prefix))//"_slice_"//licz2
1138 if (nparmset.eq.1 .and. .not.separate_parset) then
1139 nazwa=nazwa(:iln)//".thermal"
1140 else if (nparmset.eq.1 .and. separate_parset) then
1141 write(licz3,"(bz,i3.3)") myparm
1142 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1145 if (nparmset.gt.1) then
1146 write(licz3,"(bz,i3.3)") iparm
1147 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1150 if (separate_parset) then
1151 write (iout,'(a,i3)') "Parameter set",myparm
1153 write (iout,'(a,i3)') "Parameter set",iparm
1156 sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
1157 sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/ &
1159 sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm) &
1160 -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
1162 sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
1163 sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm) &
1165 sumEQ(j,i,iparm)=sumEQ(j,i,iparm)/sumW(i,iparm) &
1166 -sumQ(j,i,iparm)*sumE(i,iparm)
1168 sumW(i,iparm)=-dlog(sumW(i,iparm))*(1.987D-3* &
1169 (startGridT+i*delta_T))+potEmin
1170 write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,&
1171 sumW(i,iparm),sumE(i,iparm)
1172 write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1173 write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),&
1174 (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1176 write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,&
1177 sumW(i,iparm),sumE(i,iparm)
1178 write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1179 write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),&
1180 (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1188 if (hfin_ent(t).gt.0.0d0) then
1190 jj = mod(liczbaW,nbin1)
1191 write (iout,'(f6.3,e20.10," ent")') dmin+(jj+0.5d0)*delta,&
1193 if (histfile) write (ihist,'(f6.3,e20.10," ent")') &
1194 dmin+(jj+0.5d0)*delta,&
1198 if (histfile) close(ihist)
1202 ! Write data for zscore
1203 if (nslice.eq.1) then
1204 zscname=prefix(:ilen(prefix))//".zsc"
1206 zscname=prefix(:ilen(prefix))//"_slice_"//licz2//".zsc"
1208 #if defined(AIX) || defined(PGI)
1209 open (izsc,file=prefix(:ilen(prefix))//'.zsc',position='append')
1211 open (izsc,file=prefix(:ilen(prefix))//'.zsc',access='append')
1213 write (izsc,'("NQ=",i1," NPARM=",i1)') nQ,nParmSet
1215 write (izsc,'("NT=",i1)') nT_h(iparm)
1217 write (izsc,'("TEMP=",f6.1," NR=",i2," SNK=",$)') &
1218 1.0d0/(beta_h(ib,iparm)*1.987D-3),nR(ib,iparm)
1219 jj = min0(nR(ib,iparm),7)
1220 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=1,jj)
1221 write (izsc,'(a1,$)') (" ",i=22+8*jj+1,79)
1222 write (izsc,'("&")')
1223 if (nR(ib,iparm).gt.7) then
1224 do ii=8,nR(ib,iparm),9
1225 jj = min0(nR(ib,iparm),ii+8)
1226 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=ii,jj)
1227 write (izsc,'(a1,$') (" ",i=(jj-ii+1)*8+1,79)
1228 write (izsc,'("&")')
1231 write (izsc,'("FI=",$)')
1232 jj=min0(nR(ib,iparm),7)
1233 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=1,jj)
1234 write (izsc,'(a1,$)') (" ",i=3+10*jj+1,79)
1235 write (izsc,'("&")')
1236 if (nR(ib,iparm).gt.7) then
1237 do ii=8,nR(ib,iparm),9
1238 jj = min0(nR(ib,iparm),ii+8)
1239 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=ii,jj)
1240 if (jj.eq.nR(ib,iparm)) then
1243 write (izsc,'(a1,$)') (" ",i=10*(jj-ii+1)+1,79)
1244 write (izsc,'(t80,"&")')
1249 write (izsc,'("KH=",$)')
1250 write (izsc,'(f7.2,$)') (Kh(j,i,ib,iparm),j=1,nQ)
1251 write (izsc,'(" Q0=",$)')
1252 write (izsc,'(f7.5,$)') (q0(j,i,ib,iparm),j=1,nQ)
1263 end subroutine WHAMCALC
1264 !-----------------------------------------------------------------------------
1265 end module wham_calc