1 subroutine WHAM_CALC(islice,*)
2 ! Weighed Histogram Analysis Method (WHAM) code
3 ! Written by A. Liwo based on the work of Kumar et al.,
4 ! J.Comput.Chem., 13, 1011 (1992)
6 ! 2/1/05 Multiple temperatures allowed.
7 ! 2/2/05 Free energies calculated directly from data points
8 ! acc. to Eq. (21) of Kumar et al.; final histograms also
9 ! constructed based on this equation.
10 ! 2/12/05 Multiple parameter sets included
12 ! 2/2/05 Parallel version
15 include "DIMENSIONS.ZSCOPT"
16 include "DIMENSIONS.FREE"
18 parameter (NGridT=400)
19 integer MaxBinRms,MaxBinRgy
20 parameter (MaxBinRms=100,MaxBinRgy=100)
22 c parameter (MaxHdim=200000)
23 parameter (MaxHdim=200)
25 parameter (maxinde=200)
29 integer ierror,errcode,status(MPI_STATUS_SIZE)
31 include "COMMON.CONTROL"
32 include "COMMON.IOUNITS"
34 include "COMMON.ENERGIES"
35 include "COMMON.FFIELD"
36 include "COMMON.SBRIDGE"
38 include "COMMON.ENEPS"
39 integer MaxPoint,MaxPointProc
40 parameter (MaxPoint=MaxStr,
41 & MaxPointProc=MaxStr_Proc)
42 double precision finorm_max,potfac,entmin,entmax,expfac,vf
43 parameter (finorm_max=1.0d0)
45 integer i,ii,j,jj,k,kk,l,m,ind,iter,t,tmax,ient,ientmax,iln
46 integer start,end,iharm,ib,iib,nbin1,nbin,nbin_rms,nbin_rgy,
47 & nbin_rmsrgy,liczba,iparm,nFi,indrgy,indrms
48 integer htot(0:MaxHdim),histent(0:2000)
49 double precision v(MaxPointProc,MaxR,MaxT_h,Max_Parm)
50 double precision energia(0:max_ene)
52 integer tmax_t,upindE_p
53 double precision fi_p(MaxR,MaxT_h,Max_Parm)
54 double precision sumW_p(0:nGridT,Max_Parm),
55 & sumE_p(0:nGridT,Max_Parm),sumEsq_p(0:nGridT,Max_Parm),
56 & sumQ_p(MaxQ1,0:nGridT,Max_Parm),
57 & sumQsq_p(MaxQ1,0:nGridT,Max_Parm),
58 & sumEQ_p(MaxQ1,0:nGridT,Max_Parm),
59 & sumEprim_p(MaxQ1,0:nGridT,Max_Parm),
60 & sumEbis_p(0:nGridT,Max_Parm)
61 double precision hfin_p(0:MaxHdim,maxT_h),
62 & hfin_ent_p(0:MaxHdim),histE_p(0:maxindE),sumH,
63 & hrmsrgy_p(0:MaxBinRgy,0:MaxBinRms,maxT_h)
64 double precision rgymin_t,rmsmin_t,rgymax_t,rmsmax_t
65 double precision potEmin_t,entmin_p,entmax_p
66 integer histent_p(0:2000)
67 logical lprint /.true./
69 double precision delta_T /1.0d0/
70 double precision rgymin,rmsmin,rgymax,rmsmax
71 double precision sumW(0:NGridT,Max_Parm),sumE(0:NGridT,Max_Parm),
72 & sumEsq(0:NGridT,Max_Parm),sumQ(MaxQ1,0:NGridT,Max_Parm),
73 & sumQsq(MaxQ1,0:NGridT,Max_Parm),sumEQ(MaxQ1,0:NGridT,Max_Parm),
74 & sumEprim(0:NGridT,Max_Parm),sumEbis(0:NGridT,Max_Parm),betaT,
76 double precision fi(MaxR,maxT_h,Max_Parm),
77 & dd,dd1,dd2,hh,dmin,denom,finorm,avefi,pom,
78 & hfin(0:MaxHdim,maxT_h),histE(0:maxindE),
79 & hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h),
81 & hfin_ent(0:MaxHdim),vmax,aux
82 double precision fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,
83 & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/,startGridT/200.0d0/,
84 & eplus,eminus,logfac,tanhT,tt
85 double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
86 & escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
87 & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
90 integer ind_point(maxpoint),upindE,indE
99 write(licz2,'(bz,i2.2)') islice
101 write (iout,'(//80(1h-)/"Solving WHAM equations for slice",
102 & i2/80(1h-)//)') islice
103 write (iout,*) "delta",delta," nbin1",nbin1
104 write (iout,*) "MaxN",MaxN," MaxQ",MaxQ," MaHdim",MaxHdim
122 if (potE(i,j).le.potEmin) potEmin=potE(i,j)
124 if (q(nQ+1,i).lt.rmsmin) rmsmin=q(nQ+1,i)
125 if (q(nQ+1,i).gt.rmsmax) rmsmax=q(nQ+1,i)
126 if (q(nQ+2,i).lt.rgymin) rgymin=q(nQ+2,i)
127 if (q(nQ+2,i).gt.rgymax) rgymax=q(nQ+2,i)
130 ind=(q(j,i)-dmin+1.0d-8)/delta
132 ind_point(i)=ind_point(i)+ind
134 ind_point(i)=ind_point(i)+nbin1**(j-1)*ind
136 c write (iout,*) "i",i," j",j," q",q(j,i)," ind_point",
139 if (ind_point(i).lt.0 .or. ind_point(i).gt.MaxHdim) then
140 write (iout,*) "Error - index exceeds range for point",i,
141 & " q=",q(j,i)," ind",ind_point(i)
143 write (iout,*) "Processor",me1
145 call MPI_Abort(MPI_COMM_WORLD, Ierror, Errcode )
150 if (ind_point(i).gt.tmax) tmax=ind_point(i)
151 htot(ind_point(i))=htot(ind_point(i))+1
153 write (iout,*) "i",i,"q",(q(j,i),j=1,nQ)," ind",ind_point(i),
154 & " htot",htot(ind_point(i))
161 write (iout,'(a)') "Numbers of counts in Q bins"
163 if (htot(t).gt.0) then
164 write (iout,'(i15,$)') t
167 jj = mod(liczba,nbin1)
169 write (iout,'(i5,$)') jj
171 write (iout,'(i8)') htot(t)
175 write (iout,'(a,i3)') "Number of data points for parameter set",
177 write (iout,'(i7,$)') ((snk(m,ib,iparm,islice),m=1,nr(ib,iparm)),
179 write (iout,'(i8)') stot(islice)
185 call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,
188 call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,
189 & MPI_MIN,WHAM_COMM,IERROR)
190 call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,
191 & MPI_MIN,WHAM_COMM,IERROR)
192 call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,
193 & MPI_MAX,WHAM_COMM,IERROR)
194 call MPI_AllReduce(rgymin,rgymin_t,1,MPI_DOUBLE_PRECISION,
195 & MPI_MIN,WHAM_COMM,IERROR)
196 call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,
197 & MPI_MAX,WHAM_COMM,IERROR)
203 write (iout,*) "potEmin",potEmin
205 rmsmin=deltrms*dint(rmsmin/deltrms)
206 rmsmax=deltrms*dint(rmsmax/deltrms)
207 rgymin=deltrms*dint(rgymin/deltrgy)
208 rgymax=deltrms*dint(rgymax/deltrgy)
209 nbin_rms=(rmsmax-rmsmin)/deltrms
210 nbin_rgy=(rgymax-rgymin)/deltrgy
211 write (iout,*) "rmsmin",rmsmin," rmsmax",rmsmax," rgymin",rgymin,
212 & " rgymax",rgymax," nbin_rms",nbin_rms," nbin_rgy",nbin_rgy
219 write (iout,*) "nFi",nFi
220 ! Compute the Boltzmann factor corresponing to restrain potentials in different
227 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
230 write (iout,'(2i5,21f8.2)') i,iparm,
231 & (enetb(k,i,iparm),k=1,21)
233 call restore_parm(iparm)
235 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
236 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
237 & wtor_d,wsccor,wbond
240 if (rescale_mode.eq.1) then
241 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
248 fT(l)=kfacl/(kfacl-1.0d0+quotl)
251 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
252 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
254 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
258 else if (rescale_mode.eq.2) then
259 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
263 fT(l)=1.12692801104297249644d0/
264 & dlog(dexp(quotl)+dexp(-quotl))
267 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
268 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
270 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
274 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
275 else if (rescale_mode.eq.0) then
280 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
285 evdw=enetb(1,i,iparm)
286 evdw_t=enetb(21,i,iparm)
288 evdw2_14=enetb(17,i,iparm)
289 evdw2=enetb(2,i,iparm)+evdw2_14
291 evdw2=enetb(2,i,iparm)
296 evdw1=enetb(16,i,iparm)
301 ecorr=enetb(4,i,iparm)
302 ecorr5=enetb(5,i,iparm)
303 ecorr6=enetb(6,i,iparm)
304 eel_loc=enetb(7,i,iparm)
305 eello_turn3=enetb(8,i,iparm)
306 eello_turn4=enetb(9,i,iparm)
307 eturn6=enetb(10,i,iparm)
308 ebe=enetb(11,i,iparm)
309 escloc=enetb(12,i,iparm)
310 etors=enetb(13,i,iparm)
311 etors_d=enetb(14,i,iparm)
312 ehpb=enetb(15,i,iparm)
313 estr=enetb(18,i,iparm)
314 esccor=enetb(19,i,iparm)
315 edihcnstr=enetb(20,i,iparm)
316 eliptran=enetb(22,i,iparm)
319 write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
320 & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
321 & etors,etors_d,eello_turn3,eello_turn4,esccor
325 if (shield_mode.gt.0) then
326 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
328 & +ft(1)*wvdwpp*evdw1
329 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
330 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
331 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
332 & +ft(2)*wturn3*eello_turn3
333 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
334 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
335 & +wbond*estr+wliptran*eliptran
337 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
339 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
340 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
341 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
342 & +ft(2)*wturn3*eello_turn3
343 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
344 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
345 & +wbond*estr+wliptran*eliptran
348 if (shield_mode.gt.0) then
349 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
350 & +ft(1)*welec*(ees+evdw1)
351 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
352 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
353 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
354 & +ft(2)*wturn3*eello_turn3
355 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
356 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
357 & +wbond*estr+wliptran*eliptran
359 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
360 & +ft(1)*welec*(ees+evdw1)
361 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
362 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
363 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
364 & +ft(2)*wturn3*eello_turn3
365 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
366 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
367 & +wbond*estr+wliptran*eliptran
372 write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),
376 if (iparm.eq.1 .and. ib.eq.1) then
377 write (iout,*)"Conformation",i
380 energia(k)=enetb(k,i,iparm)
382 call enerprint(energia(0),fT)
389 Econstr=Econstr+Kh(j,kk,ib,iparm)
390 & *(dd-q0(j,kk,ib,iparm))**2
393 & -beta_h(ib,iparm)*(etot-potEmin+Econstr)
395 write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
396 & etot,potEmin,etot-potEmin,v(i,kk,ib,iparm)
402 ! Simple iteration to calculate free energies corresponding to all simulation
406 ! Compute new free-energy values corresponding to the righ-hand side of the
407 ! equation and their derivatives.
408 write (iout,*) "------------------------fi"
418 vf=v(t,l,k,i)+f(l,k,i)
419 if (vf.gt.vmax) vmax=vf
427 aux=f(l,k,i)+v(t,l,k,i)-vmax
429 & denom=denom+snk(l,k,i,islice)*dexp(aux)
433 entfac(t)=-dlog(denom)-vmax
435 write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
440 do ii=1,nR(iib,iparm)
442 fi_p(ii,iib,iparm)=0.0d0
444 fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm)
445 & +dexp(v(t,ii,iib,iparm)+entfac(t))
447 write (iout,'(4i5,3e15.5)') t,ii,iib,iparm,
448 & v(t,ii,iib,iparm),entfac(t),fi_p(ii,iib,iparm)
452 fi(ii,iib,iparm)=0.0d0
454 fi(ii,iib,iparm)=fi(ii,iib,iparm)
455 & +dexp(v(t,ii,iib,iparm)+entfac(t))
464 write (iout,*) "fi before MPI_Reduce me",me,' master',master
466 do ib=1,nT_h(nparmset)
467 write (iout,*) "iparm",iparm," ib",ib
468 write (iout,*) "beta=",beta_h(ib,iparm)
469 write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
473 write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,
474 & maxR*MaxT_h*nParmSet
475 write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,
476 & " WHAM_COMM",WHAM_COMM
477 call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet,
478 & MPI_DOUBLE_PRECISION,
479 & MPI_SUM,Master,WHAM_COMM,IERROR)
481 write (iout,*) "fi after MPI_Reduce nparmset",nparmset
483 write (iout,*) "iparm",iparm
485 write (iout,*) "beta=",beta_h(ib,iparm)
486 write (iout,'(8e15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
490 if (me1.eq.Master) then
496 fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))
497 avefi=avefi+fi(i,ib,iparm)
503 write (iout,*) "Parameter set",iparm
505 write (iout,*) "beta=",beta_h(ib,iparm)
507 fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
509 write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
510 write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
514 ! Compute the norm of free-energy increments.
519 finorm=finorm+dabs(fi(i,ib,iparm)-f(i,ib,iparm))
520 f(i,ib,iparm)=fi(i,ib,iparm)
525 write (iout,*) 'Iteration',iter,' finorm',finorm
529 call MPI_Bcast(f(1,1,1),MaxR*MaxT_h*nParmSet,
530 & MPI_DOUBLE_PRECISION,Master,
532 call MPI_Bcast(finorm,1,MPI_DOUBLE_PRECISION,Master,
535 ! Exit, if the increment norm is smaller than pre-assigned tolerance.
536 if (finorm.lt.fimin) then
537 write (iout,*) 'Iteration converged'
544 ! Now, put together the histograms from all simulations, in order to get the
545 ! unbiased total histogram.
555 write (iout,*) "--------------hist"
559 sumW_p(i,iparm)=0.0d0
560 sumE_p(i,iparm)=0.0d0
561 sumEbis_p(i,iparm)=0.0d0
562 sumEsq_p(i,iparm)=0.0d0
564 sumQ_p(j,i,iparm)=0.0d0
565 sumQsq_p(j,i,iparm)=0.0d0
566 sumEQ_p(j,i,iparm)=0.0d0
576 sumEbis(i,iparm)=0.0d0
577 sumEsq(i,iparm)=0.0d0
579 sumQ(j,i,iparm)=0.0d0
580 sumQsq(j,i,iparm)=0.0d0
581 sumEQ(j,i,iparm)=0.0d0
587 c 8/26/05 entropy distribution
592 c ent=-dlog(entfac(t))
594 if (ent.lt.entmin_p) entmin_p=ent
595 if (ent.gt.entmax_p) entmax_p=ent
597 write (iout,*) "entmin",entmin_p," entmax",entmax_p
599 call MPI_Allreduce(entmin_p,entmin,1,MPI_DOUBLE_PRECISION,MPI_MIN,
601 call MPI_Allreduce(entmax_p,entmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,
603 ientmax=entmax-entmin
604 if (ientmax.gt.2000) ientmax=2000
605 write (iout,*) "entmin",entmin," entmax",entmax," ientmax",ientmax
608 c ient=-dlog(entfac(t))-entmin
609 ient=entfac(t)-entmin
610 if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
612 call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,
613 & MPI_SUM,WHAM_COMM,IERROR)
614 if (me1.eq.Master) then
615 write (iout,*) "Entropy histogram"
617 write(iout,'(f15.4,i10)') entmin+i,histent(i)
625 if (ent.lt.entmin) entmin=ent
626 if (ent.gt.entmax) entmax=ent
628 ientmax=-dlog(entmax)-entmin
629 if (ientmax.gt.2000) ientmax=2000
631 ient=entfac(t)-entmin
632 if (ient.le.2000) histent(ient)=histent(ient)+1
634 write (iout,*) "Entropy histogram"
636 write(iout,'(2f15.4)') entmin+i,histent(i)
641 c write (iout,*) "me1",me1," scount",scount(me1)
667 hrmsrgy(j,i,ib)=0.0d0
669 hrmsrgy_p(j,i,ib)=0.0d0
681 hfin_ent_p(ind)=hfin_ent_p(ind)+dexp(entfac(t))
683 hfin_ent(ind)=hfin_ent(ind)+dexp(entfac(t))
685 c write (iout,'(2i5,20f8.2)') t,t,(enetb(k,t,iparm),k=1,18)
686 call restore_parm(iparm)
687 evdw=enetb(21,t,iparm)
688 evdw_t=enetb(1,t,iparm)
690 evdw2_14=enetb(17,t,iparm)
691 evdw2=enetb(2,t,iparm)+evdw2_14
693 evdw2=enetb(2,t,iparm)
698 evdw1=enetb(16,t,iparm)
703 ecorr=enetb(4,t,iparm)
704 ecorr5=enetb(5,t,iparm)
705 ecorr6=enetb(6,t,iparm)
706 eel_loc=enetb(7,t,iparm)
707 eello_turn3=enetb(8,t,iparm)
708 eello_turn4=enetb(9,t,iparm)
709 eturn6=enetb(10,t,iparm)
710 ebe=enetb(11,t,iparm)
711 escloc=enetb(12,t,iparm)
712 etors=enetb(13,t,iparm)
713 etors_d=enetb(14,t,iparm)
714 ehpb=enetb(15,t,iparm)
715 estr=enetb(18,t,iparm)
716 esccor=enetb(19,t,iparm)
717 edihcnstr=enetb(20,t,iparm)
720 betaT=startGridT+k*delta_T
724 if (rescale_mode.eq.1) then
732 denom=kfacl-1.0d0+quotl
734 ftprim(l)=-l*ft(l)*quotl1/(T0*denom)
735 ftbis(l)=l*kfacl*quotl1*
736 & (2*l*quotl-(l-1)*denom)/(quot*t0*t0*denom**3)
739 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
741 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
742 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
743 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
753 else if (rescale_mode.eq.2) then
761 logfac=1.0d0/dlog(eplus+eminus)
762 tanhT=(eplus-eminus)/(eplus+eminus)
763 fT(l)=1.12692801104297249644d0*logfac
764 ftprim(l)=-l*quotl1*ft(l)*tanhT*logfac/T0
765 ftbis(l)=(l-1)*ftprim(l)/(quot*T0)-
766 & 2*l*quotl1/T0*logfac*
767 & (2*l*quotl1*ft(l)/(T0*(eplus+eminus)**2)
771 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
773 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
774 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
775 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
785 else if (rescale_mode.eq.0) then
791 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
796 c write (iout,*) "ftprim",ftprim
797 c write (iout,*) "ftbis",ftbis
798 betaT=1.0d0/(1.987D-3*betaT)
800 if (shield_mode.gt.0) then
801 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
803 & +ft(1)*wvdwpp*evdw1
804 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
805 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
806 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
807 & +ft(2)*wturn3*eello_turn3
808 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
809 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
810 & +wbond*estr+wliptran*eliptran
811 eprim=ftprim(1)*(ft(6)*evdw_t+evdw)
812 C & +ftprim(6)*evdw_t
813 & +ftprim(1)*wscp*evdw2
814 & +ftprim(1)*welec*ees
815 & +ftprim(1)*wvdwpp*evdw1
816 & +ftprim(1)*wtor*etors+
817 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
818 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
819 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
820 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
821 & ftprim(1)*wsccor*esccor
822 ebis=ftbis(1)*wsc*(evdw+ft(6)*evdw_t)
823 & +ftbis(1)**wscp*evdw2+
825 & +ftbis(1)*wvdwpp*evdw
826 & +ftbis(1)*wtor*etors+
827 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
828 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
829 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
830 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
831 & ftbis(1)*wsccor*esccor
833 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
835 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
836 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
837 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
838 & +ft(2)*wturn3*eello_turn3
839 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
840 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
841 & +wbond*estr+wliptran*eliptran
842 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
843 & +ftprim(1)*wtor*etors+
844 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
845 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
846 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
847 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
848 & ftprim(1)*wsccor*esccor
849 ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+
850 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
851 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
852 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
853 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
854 & ftbis(1)*wsccor*esccor
857 if (shield_mode.gt.0) then
858 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
859 & +ft(1)*welec*(ees+evdw1)
860 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
861 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
862 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
863 & +ft(2)*wturn3*eello_turn3
864 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
865 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
866 & +wbond*estr+wliptran*eliptran
867 eprim=ftprim(1)*(evdw+ft(6)*evdw_t)
868 & +ftprim(1)*welec*(ees+evdw1)
869 & +ftprim(1)*wtor*etors+
870 & ftprim(1)*wscp*evdw2+
871 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
872 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
873 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
874 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
875 & ftprim(1)*wsccor*esccor
876 ebis= ftbis(1)*(evdw+ft(6)*evdw_t)
877 & +ftbis(1)*wscp*evdw2
878 & +ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+
879 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
880 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
881 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
882 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
883 & ftprim(1)*wsccor*esccor
885 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
886 & +ft(1)*welec*(ees+evdw1)
887 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
888 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
889 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
890 & +ft(2)*wturn3*eello_turn3
891 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
892 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
893 & +wbond*estr+wliptran*eliptran
894 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
895 & +ftprim(1)*wtor*etors+
896 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
897 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
898 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
899 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
900 & ftprim(1)*wsccor*esccor
901 ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+
902 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
903 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
904 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
905 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
906 & ftprim(1)*wsccor*esccor
911 weight=dexp(-betaT*(etot-potEmin)+entfac(t))
913 write (iout,*) "iparm",iparm," t",t," betaT",betaT,
914 & " etot",etot," entfac",entfac(t),
915 & " weight",weight," ebis",ebis
917 etot=etot-temper*eprim
919 sumW_p(k,iparm)=sumW_p(k,iparm)+weight
920 sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
921 sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
922 sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
924 sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
925 sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
926 sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
927 & +etot*q(j,t)*weight
930 sumW(k,iparm)=sumW(k,iparm)+weight
931 sumE(k,iparm)=sumE(k,iparm)+etot*weight
932 sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
933 sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
935 sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
936 sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
937 sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
938 & +etot*q(j,t)*weight
942 indE = aint(potE(t,iparm)-aint(potEmin))
943 if (indE.ge.0 .and. indE.le.maxinde) then
944 if (indE.gt.upindE_p) upindE_p=indE
945 histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
949 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
950 hfin_p(ind,ib)=hfin_p(ind,ib)+
951 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
953 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
954 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
955 hrmsrgy_p(indrgy,indrms,ib)=
956 & hrmsrgy_p(indrgy,indrms,ib)+expfac
961 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
962 hfin(ind,ib)=hfin(ind,ib)+
963 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
965 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
966 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
967 hrmsrgy(indrgy,indrms,ib)=
968 & hrmsrgy(indrgy,indrms,ib)+expfac
974 if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,
975 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
977 call MPI_Reduce(hrmsrgy_p(0,0,ib),hrmsrgy(0,0,ib),
978 & (MaxBinRgy+1)*(nbin_rms+1),MPI_DOUBLE_PRECISION,MPI_SUM,Master,
982 call MPI_Reduce(upindE_p,upindE,1,
983 & MPI_INTEGER,MPI_MAX,Master,WHAM_COMM,IERROR)
984 call MPI_Reduce(histE_p(0),histE(0),maxindE,
985 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
987 if (me1.eq.master) then
991 write (iout,'(6x,$)')
992 write (iout,'(f20.2,$)') (1.0d0/(1.987D-3*beta_h(ib,iparm)),
996 write (iout,'(/a)') 'Final histograms'
998 if (nslice.eq.1) then
999 if (separate_parset) then
1000 write(licz3,"(bz,i3.3)") myparm
1001 histname=prefix(:ilen(prefix))//'_par'//licz3//'.hist'
1003 histname=prefix(:ilen(prefix))//'.hist'
1006 if (separate_parset) then
1007 write(licz3,"(bz,i3.3)") myparm
1008 histname=prefix(:ilen(prefix))//'_par'//licz3//
1009 & '_slice_'//licz2//'.hist'
1011 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.hist'
1014 #if defined(AIX) || defined(PGI)
1015 open (ihist,file=histname,position='append')
1017 open (ihist,file=histname,access='append')
1025 sumH=sumH+hfin(t,ib)
1027 if (sumH.gt.0.0d0) then
1029 jj = mod(liczba,nbin1)
1031 write (iout,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1033 & write (ihist,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1036 write (iout,'(e20.10,$)') hfin(t,ib)
1037 if (histfile) write (ihist,'(e20.10,$)') hfin(t,ib)
1039 write (iout,'(i5)') iparm
1040 if (histfile) write (ihist,'(i5)') iparm
1047 if (nslice.eq.1) then
1048 if (separate_parset) then
1049 write(licz3,"(bz,i3.3)") myparm
1050 histname=prefix(:ilen(prefix))//"_par"//licz3//'.ent'
1052 histname=prefix(:ilen(prefix))//'.ent'
1055 if (separate_parset) then
1056 write(licz3,"(bz,i3.3)") myparm
1057 histname=prefix(:ilen(prefix))//'par_'//licz3//
1058 & '_slice_'//licz2//'.ent'
1060 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.ent'
1063 #if defined(AIX) || defined(PGI)
1064 open (ihist,file=histname,position='append')
1066 open (ihist,file=histname,access='append')
1068 write (ihist,'(a)') "# Microcanonical entropy"
1070 write (ihist,'(f8.0,$)') dint(potEmin)+i
1071 if (histE(i).gt.0.0e0) then
1072 write (ihist,'(f15.5,$)') dlog(histE(i))
1074 write (ihist,'(f15.5,$)') 0.0d0
1080 write (iout,*) "Microcanonical entropy"
1082 write (iout,'(f8.0,$)') dint(potEmin)+i
1083 if (histE(i).gt.0.0e0) then
1084 write (iout,'(f15.5,$)') dlog(histE(i))
1086 write (iout,'(f15.5,$)') 0.0d0
1091 if (nslice.eq.1) then
1092 if (separate_parset) then
1093 write(licz3,"(bz,i3.3)") myparm
1094 histname=prefix(:ilen(prefix))//'_par'//licz3//'.rmsrgy'
1096 histname=prefix(:ilen(prefix))//'.rmsrgy'
1099 if (separate_parset) then
1100 write(licz3,"(bz,i3.3)") myparm
1101 histname=prefix(:ilen(prefix))//'_par'//licz3//
1102 & '_slice_'//licz2//'.rmsrgy'
1104 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.rmsrgy'
1107 #if defined(AIX) || defined(PGI)
1108 open (ihist,file=histname,position='append')
1110 open (ihist,file=histname,access='append')
1114 write(ihist,'(2f8.2,$)')
1115 & rgymin+deltrgy*j,rmsmin+deltrms*i
1117 if (hrmsrgy(j,i,ib).gt.0.0d0) then
1118 write(ihist,'(e14.5,$)')
1119 & -dlog(hrmsrgy(j,i,ib))/beta_h(ib,iparm)
1122 write(ihist,'(e14.5,$)') 1.0d6
1125 write (ihist,'(i2)') iparm
1133 call MPI_Reduce(hfin_ent_p(0),hfin_ent(0),nbin,
1134 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1135 call MPI_Reduce(sumW_p(0,1),sumW(0,1),(nGridT+1)*nParmSet,
1136 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1137 call MPI_Reduce(sumE_p(0,1),sumE(0,1),(nGridT+1)*nParmSet,
1138 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1139 call MPI_Reduce(sumEbis_p(0,1),sumEbis(0,1),(nGridT+1)*nParmSet,
1140 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1141 call MPI_Reduce(sumEsq_p(0,1),sumEsq(0,1),(nGridT+1)*nParmSet,
1142 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1143 call MPI_Reduce(sumQ_p(1,0,1),sumQ(1,0,1),
1144 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1146 call MPI_Reduce(sumQsq_p(1,0,1),sumQsq(1,0,1),
1147 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1149 call MPI_Reduce(sumEQ_p(1,0,1),sumEQ(1,0,1),
1150 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1152 if (me.eq.master) then
1154 write (iout,'(/a)') 'Thermal characteristics of folding'
1155 if (nslice.eq.1) then
1158 nazwa=prefix(:ilen(prefix))//"_slice_"//licz2
1161 if (nparmset.eq.1 .and. .not.separate_parset) then
1162 nazwa=nazwa(:iln)//".thermal"
1163 else if (nparmset.eq.1 .and. separate_parset) then
1164 write(licz3,"(bz,i3.3)") myparm
1165 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1168 if (nparmset.gt.1) then
1169 write(licz3,"(bz,i3.3)") iparm
1170 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1173 if (separate_parset) then
1174 write (iout,'(a,i3)') "Parameter set",myparm
1176 write (iout,'(a,i3)') "Parameter set",iparm
1179 sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
1180 sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/
1182 sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
1183 & -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
1185 sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
1186 sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
1187 & -sumQ(j,i,iparm)**2
1188 sumEQ(j,i,iparm)=sumEQ(j,i,iparm)/sumW(i,iparm)
1189 & -sumQ(j,i,iparm)*sumE(i,iparm)
1191 sumW(i,iparm)=-dlog(sumW(i,iparm))*(1.987D-3*
1192 & (startGridT+i*delta_T))+potEmin
1193 write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1194 & sumW(i,iparm),sumE(i,iparm)
1195 write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1196 write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1197 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1199 write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1200 & sumW(i,iparm),sumE(i,iparm)
1201 write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1202 write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1203 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1211 if (hfin_ent(t).gt.0.0d0) then
1213 jj = mod(liczba,nbin1)
1214 write (iout,'(f6.3,e20.10," ent")') dmin+(jj+0.5d0)*delta,
1216 if (histfile) write (ihist,'(f6.3,e20.10," ent")')
1217 & dmin+(jj+0.5d0)*delta,
1221 if (histfile) close(ihist)
1225 ! Write data for zscore
1226 if (nslice.eq.1) then
1227 zscname=prefix(:ilen(prefix))//".zsc"
1229 zscname=prefix(:ilen(prefix))//"_slice_"//licz2//".zsc"
1231 #if defined(AIX) || defined(PGI)
1232 open (izsc,file=prefix(:ilen(prefix))//'.zsc',position='append')
1234 open (izsc,file=prefix(:ilen(prefix))//'.zsc',access='append')
1236 write (izsc,'("NQ=",i1," NPARM=",i1)') nQ,nParmSet
1238 write (izsc,'("NT=",i1)') nT_h(iparm)
1240 write (izsc,'("TEMP=",f6.1," NR=",i2," SNK=",$)')
1241 & 1.0d0/(beta_h(ib,iparm)*1.987D-3),nR(ib,iparm)
1242 jj = min0(nR(ib,iparm),7)
1243 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=1,jj)
1244 write (izsc,'(a1,$)') (" ",i=22+8*jj+1,79)
1245 write (izsc,'("&")')
1246 if (nR(ib,iparm).gt.7) then
1247 do ii=8,nR(ib,iparm),9
1248 jj = min0(nR(ib,iparm),ii+8)
1249 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=ii,jj)
1250 write (izsc,'(a1,$') (" ",i=(jj-ii+1)*8+1,79)
1251 write (izsc,'("&")')
1254 write (izsc,'("FI=",$)')
1255 jj=min0(nR(ib,iparm),7)
1256 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=1,jj)
1257 write (izsc,'(a1,$)') (" ",i=3+10*jj+1,79)
1258 write (izsc,'("&")')
1259 if (nR(ib,iparm).gt.7) then
1260 do ii=8,nR(ib,iparm),9
1261 jj = min0(nR(ib,iparm),ii+8)
1262 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=ii,jj)
1263 if (jj.eq.nR(ib,iparm)) then
1266 write (izsc,'(a1,$)') (" ",i=10*(jj-ii+1)+1,79)
1267 write (izsc,'(t80,"&")')
1272 write (izsc,'("KH=",$)')
1273 write (izsc,'(f7.2,$)') (Kh(j,i,ib,iparm),j=1,nQ)
1274 write (izsc,'(" Q0=",$)')
1275 write (izsc,'(f7.5,$)') (q0(j,i,ib,iparm),j=1,nQ)