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 include "COMMON.SHIELD"
40 integer MaxPoint,MaxPointProc
41 parameter (MaxPoint=MaxStr,
42 & MaxPointProc=MaxStr_Proc)
43 double precision finorm_max,potfac,entmin,entmax,expfac,vf
44 parameter (finorm_max=1.0d0)
46 integer i,ii,j,jj,k,kk,l,m,ind,iter,t,tmax,ient,ientmax,iln
47 integer start,end,iharm,ib,iib,nbin1,nbin,nbin_rms,nbin_rgy,
48 & nbin_rmsrgy,liczba,iparm,nFi,indrgy,indrms
49 integer htot(0:MaxHdim),histent(0:2000)
50 double precision v(MaxPointProc,MaxR,MaxT_h,Max_Parm)
51 double precision energia(0:max_ene)
53 integer tmax_t,upindE_p
54 double precision fi_p(MaxR,MaxT_h,Max_Parm),
55 & fi_p_min(MaxR,MaxT_h,Max_Parm)
56 double precision sumW_p(0:nGridT,Max_Parm),
57 & sumE_p(0:nGridT,Max_Parm),sumEsq_p(0:nGridT,Max_Parm),
58 & sumQ_p(MaxQ1,0:nGridT,Max_Parm),
59 & sumQsq_p(MaxQ1,0:nGridT,Max_Parm),
60 & sumEQ_p(MaxQ1,0:nGridT,Max_Parm),
61 & sumEprim_p(MaxQ1,0:nGridT,Max_Parm),
62 & sumEbis_p(0:nGridT,Max_Parm)
63 double precision hfin_p(0:MaxHdim,maxT_h),
64 & hfin_ent_p(0:MaxHdim),histE_p(0:maxindE),sumH,
65 & hrmsrgy_p(0:MaxBinRgy,0:MaxBinRms,maxT_h)
66 double precision rgymin_t,rmsmin_t,rgymax_t,rmsmax_t
67 double precision potEmin_t,entmin_p,entmax_p,
68 & potEmin_t_all(maxT_h,Max_Parm)
69 integer histent_p(0:2000)
70 logical lprint /.true./
72 double precision delta_T /1.0d0/
73 double precision rgymin,rmsmin,rgymax,rmsmax
74 double precision sumW(0:NGridT,Max_Parm),sumE(0:NGridT,Max_Parm),
75 & sumEsq(0:NGridT,Max_Parm),sumQ(MaxQ1,0:NGridT,Max_Parm),
76 & sumQsq(MaxQ1,0:NGridT,Max_Parm),sumEQ(MaxQ1,0:NGridT,Max_Parm),
77 & sumEprim(0:NGridT,Max_Parm),sumEbis(0:NGridT,Max_Parm),betaT,
79 double precision fi(MaxR,maxT_h,Max_Parm),
80 & fi_min(MaxR,maxT_h,Max_Parm),
81 & dd,dd1,dd2,hh,dmin,denom,finorm,avefi,pom,
82 & hfin(0:MaxHdim,maxT_h),histE(0:maxindE),
83 & hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h),
84 & potEmin,ent,potEmin_all(maxT_h,Max_Parm),potEmin_min,
85 & hfin_ent(0:MaxHdim),vmax,aux,entfac_min
86 double precision fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,
87 & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/,startGridT/200.0d0/,
88 & eplus,eminus,logfac,tanhT,tt
89 double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
90 & escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
91 & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
94 integer ind_point(maxpoint),upindE,indE
103 write(licz2,'(bz,i2.2)') islice
105 write (iout,'(//80(1h-)/"Solving WHAM equations for slice",
106 & i2/80(1h-)//)') islice
107 write (iout,*) "delta",delta," nbin1",nbin1
108 write (iout,*) "MaxN",MaxN," MaxQ",MaxQ," MaHdim",MaxHdim
115 potEmin_all(j,i)=1.0d10
132 C if (potE(i,j).le.potEmin) potEmin=potE(i,j)
134 if (q(nQ+1,i).lt.rmsmin) rmsmin=q(nQ+1,i)
135 if (q(nQ+1,i).gt.rmsmax) rmsmax=q(nQ+1,i)
136 if (q(nQ+2,i).lt.rgymin) rgymin=q(nQ+2,i)
137 if (q(nQ+2,i).gt.rgymax) rgymax=q(nQ+2,i)
140 ind=(q(j,i)-dmin+1.0d-8)/delta
142 ind_point(i)=ind_point(i)+ind
144 ind_point(i)=ind_point(i)+nbin1**(j-1)*ind
146 c write (iout,*) "i",i," j",j," q",q(j,i)," ind_point",
149 if (ind_point(i).lt.0 .or. ind_point(i).gt.MaxHdim) then
150 write (iout,*) "Error - index exceeds range for point",i,
151 & " q=",q(j,i)," ind",ind_point(i)
153 write (iout,*) "Processor",me1
155 call MPI_Abort(MPI_COMM_WORLD, Ierror, Errcode )
160 if (ind_point(i).gt.tmax) tmax=ind_point(i)
161 htot(ind_point(i))=htot(ind_point(i))+1
163 write (iout,*) "i",i,"q",(q(j,i),j=1,nQ)," ind",ind_point(i),
164 & " htot",htot(ind_point(i))
171 write (iout,'(a)') "Numbers of counts in Q bins"
173 if (htot(t).gt.0) then
174 write (iout,'(i15,$)') t
177 jj = mod(liczba,nbin1)
179 write (iout,'(i5,$)') jj
181 write (iout,'(i8)') htot(t)
185 write (iout,'(a,i3)') "Number of data points for parameter set",
187 write (iout,'(i7,$)') ((snk(m,ib,iparm,islice),m=1,nr(ib,iparm)),
189 write (iout,'(i8)') stot(islice)
195 call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,
198 C call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,
199 C & MPI_MIN,WHAM_COMM,IERROR)
200 call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,
201 & MPI_MIN,WHAM_COMM,IERROR)
202 call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,
203 & MPI_MAX,WHAM_COMM,IERROR)
204 call MPI_AllReduce(rgymin,rgymin_t,1,MPI_DOUBLE_PRECISION,
205 & MPI_MIN,WHAM_COMM,IERROR)
206 call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,
207 & MPI_MAX,WHAM_COMM,IERROR)
208 C potEmin=potEmin_t/2
214 write (iout,*) "potEmin",potEmin
216 rmsmin=deltrms*dint(rmsmin/deltrms)
217 rmsmax=deltrms*dint(rmsmax/deltrms)
218 rgymin=deltrms*dint(rgymin/deltrgy)
219 rgymax=deltrms*dint(rgymax/deltrgy)
220 nbin_rms=(rmsmax-rmsmin)/deltrms
221 nbin_rgy=(rgymax-rgymin)/deltrgy
222 write (iout,*) "rmsmin",rmsmin," rmsmax",rmsmax," rgymin",rgymin,
223 & " rgymax",rgymax," nbin_rms",nbin_rms," nbin_rgy",nbin_rgy
230 write (iout,*) "nFi",nFi
231 ! Compute the Boltzmann factor corresponing to restrain potentials in different
238 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
241 write (iout,'(2i5,21f8.2)') i,iparm,
242 & (enetb(k,i,iparm),k=1,22)
244 call restore_parm(iparm)
246 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
247 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
248 & wtor_d,wsccor,wbond
251 if (rescale_mode.eq.1) then
252 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
259 fT(l)=kfacl/(kfacl-1.0d0+quotl)
262 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
263 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
265 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
269 else if (rescale_mode.eq.2) then
270 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
274 fT(l)=1.12692801104297249644d0/
275 & dlog(dexp(quotl)+dexp(-quotl))
278 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
279 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
281 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
285 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
286 else if (rescale_mode.eq.0) then
291 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
296 evdw=enetb(1,i,iparm)
297 evdw_t=enetb(21,i,iparm)
299 evdw2_14=enetb(17,i,iparm)
300 evdw2=enetb(2,i,iparm)+evdw2_14
302 evdw2=enetb(2,i,iparm)
307 evdw1=enetb(16,i,iparm)
312 ecorr=enetb(4,i,iparm)
313 ecorr5=enetb(5,i,iparm)
314 ecorr6=enetb(6,i,iparm)
315 eel_loc=enetb(7,i,iparm)
316 eello_turn3=enetb(8,i,iparm)
317 eello_turn4=enetb(9,i,iparm)
318 eturn6=enetb(10,i,iparm)
319 ebe=enetb(11,i,iparm)
320 escloc=enetb(12,i,iparm)
321 etors=enetb(13,i,iparm)
322 etors_d=enetb(14,i,iparm)
323 ehpb=enetb(15,i,iparm)
324 estr=enetb(18,i,iparm)
325 esccor=enetb(19,i,iparm)
326 edihcnstr=enetb(20,i,iparm)
327 eliptran=enetb(22,i,iparm)
330 write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
331 & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
332 & etors,etors_d,eello_turn3,eello_turn4,esccor
336 if (shield_mode.gt.0) then
337 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
339 & +ft(1)*wvdwpp*evdw1
340 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
341 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
342 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
343 & +ft(2)*wturn3*eello_turn3
344 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
345 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
346 & +wbond*estr+wliptran*eliptran
348 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
350 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
351 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
352 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
353 & +ft(2)*wturn3*eello_turn3
354 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
355 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
356 & +wbond*estr+wliptran*eliptran
359 if (shield_mode.gt.0) then
360 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
361 & +ft(1)*welec*(ees+evdw1)
362 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
363 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
364 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
365 & +ft(2)*wturn3*eello_turn3
366 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
367 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
368 & +wbond*estr+wliptran*eliptran
370 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
371 & +ft(1)*welec*(ees+evdw1)
372 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
373 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
374 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
375 & +ft(2)*wturn3*eello_turn3
376 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
377 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
378 & +wbond*estr+wliptran*eliptran
383 write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),
387 if (iparm.eq.1 .and. ib.eq.1) then
388 write (iout,*)"Conformation",i
391 energia(k)=enetb(k,i,iparm)
393 call enerprint(energia(0),fT)
400 Econstr=Econstr+Kh(j,kk,ib,iparm)
401 & *(dd-q0(j,kk,ib,iparm))**2
404 & -beta_h(ib,iparm)*(etot+Econstr)
406 write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
407 & etot,potEmin,etot-potEmin,v(i,kk,ib,iparm)
413 ! Simple iteration to calculate free energies corresponding to all simulation
417 ! Compute new free-energy values corresponding to the righ-hand side of the
418 ! equation and their derivatives.
419 write (iout,*) "------------------------fi"
431 vf=v(t,l,k,i)+f(l,k,i)
432 if (vf.gt.vmax) vmax=vf
440 aux=f(l,k,i)+v(t,l,k,i)-vmax
442 & denom=denom+snk(l,k,i,islice)*dexp(aux)
446 entfac(t)=-dlog(denom)-vmax
447 if (entfac(t).lt.entfac_min) entfac_min=entfac(t)
449 write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
455 do ii=1,nR(iib,iparm)
457 fi_p_min(ii,iib,iparm)=-1.0d10
459 aux=v(t,ii,iib,iparm)+entfac(t)
460 if (aux.gt.fi_p_min(ii,iib,iparm))
461 & fi_p_min(ii,iib,iparm)=aux
465 aux=v(t,ii,iib,iparm)+entfac(t)
466 if (aux.gt.fi_min(ii,iib,iparm))
467 & fi_min(ii,iib,iparm)=aux
475 write (iout,*) "fi_min before AllReduce"
478 write (iout,*) (i,j,k,fi_p_min(k,j,i),k=1,nR(j,i))
482 call MPI_AllReduce(fi_p_min,fi_min,MaxR*MaxT_h*nParmSet,
483 & MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR)
485 write (iout,*) "fi_min after AllReduce"
488 write (iout,*) (i,j,k,fi_min(k,j,i),k=1,nR(j,i))
495 do ii=1,nR(iib,iparm)
497 fi_p(ii,iib,iparm)=0.0d0
499 fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm)
500 & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
502 write (iout,'(4i5,4e15.5)') t,ii,iib,iparm,
503 & v(t,ii,iib,iparm),entfac(t),fi_min(ii,iib,iparm),
508 fi(ii,iib,iparm)=0.0d0
510 fi(ii,iib,iparm)=fi(ii,iib,iparm)
511 & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
519 write (iout,*) "fi before MPI_Reduce me",me,' master',master
521 do ib=1,nT_h(nparmset)
522 write (iout,*) "iparm",iparm," ib",ib
523 write (iout,*) "beta=",beta_h(ib,iparm)
524 write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
528 write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,
529 & maxR*MaxT_h*nParmSet
530 write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,
531 & " WHAM_COMM",WHAM_COMM
532 call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet,
533 & MPI_DOUBLE_PRECISION,
534 & MPI_SUM,Master,WHAM_COMM,IERROR)
536 write (iout,*) "fi after MPI_Reduce nparmset",nparmset
538 write (iout,*) "iparm",iparm
540 write (iout,*) "beta=",beta_h(ib,iparm)
541 write (iout,'(8e15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
545 if (me1.eq.Master) then
551 fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))-fi_min(i,ib,iparm)
552 avefi=avefi+fi(i,ib,iparm)
558 write (iout,*) "Parameter set",iparm
560 write (iout,*) "beta=",beta_h(ib,iparm)
562 fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
564 write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
565 write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
569 ! Compute the norm of free-energy increments.
574 finorm=finorm+dabs(fi(i,ib,iparm)-f(i,ib,iparm))
575 f(i,ib,iparm)=fi(i,ib,iparm)
580 write (iout,*) 'Iteration',iter,' finorm',finorm
584 call MPI_Bcast(f(1,1,1),MaxR*MaxT_h*nParmSet,
585 & MPI_DOUBLE_PRECISION,Master,
587 call MPI_Bcast(finorm,1,MPI_DOUBLE_PRECISION,Master,
590 ! Exit, if the increment norm is smaller than pre-assigned tolerance.
591 if (finorm.lt.fimin) then
592 write (iout,*) 'Iteration converged'
605 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
608 write (iout,'(2i5,21f8.2)') i,iparm,
609 & (enetb(k,i,iparm),k=1,21)
611 call restore_parm(iparm)
613 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
614 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
615 & wtor_d,wsccor,wbond
618 if (rescale_mode.eq.1) then
619 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
626 fT(l)=kfacl/(kfacl-1.0d0+quotl)
629 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
630 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
632 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
636 else if (rescale_mode.eq.2) then
637 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
641 fT(l)=1.12692801104297249644d0/
642 & dlog(dexp(quotl)+dexp(-quotl))
645 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
646 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
648 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
652 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
653 else if (rescale_mode.eq.0) then
658 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
663 evdw=enetb(21,i,iparm)
664 evdw_t=enetb(1,i,iparm)
666 evdw2_14=enetb(17,i,iparm)
667 evdw2=enetb(2,i,iparm)+evdw2_14
669 evdw2=enetb(2,i,iparm)
674 evdw1=enetb(16,i,iparm)
679 ecorr=enetb(4,i,iparm)
680 ecorr5=enetb(5,i,iparm)
681 ecorr6=enetb(6,i,iparm)
682 eel_loc=enetb(7,i,iparm)
683 eello_turn3=enetb(8,i,iparm)
684 eello_turn4=enetb(9,i,iparm)
685 eturn6=enetb(10,i,iparm)
686 ebe=enetb(11,i,iparm)
687 escloc=enetb(12,i,iparm)
688 etors=enetb(13,i,iparm)
689 etors_d=enetb(14,i,iparm)
690 ehpb=enetb(15,i,iparm)
691 estr=enetb(18,i,iparm)
692 esccor=enetb(19,i,iparm)
693 edihcnstr=enetb(20,i,iparm)
695 eliptran=enetb(22,i,iparm)
697 if (shield_mode.gt.0) then
698 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
700 & +ft(1)*wvdwpp*evdw1
701 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
702 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
703 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
704 & +ft(2)*wturn3*eello_turn3
705 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
706 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
707 & +wbond*estr+wliptran*eliptran
709 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
711 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
712 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
713 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
714 & +ft(2)*wturn3*eello_turn3
715 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
716 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
717 & +wbond*estr+wliptran*eliptran
720 if (shield_mode.gt.0) then
721 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
722 & +ft(1)*welec*(ees+evdw1)
723 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
724 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
725 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
726 & +ft(2)*wturn3*eello_turn3
727 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
728 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
729 & +wbond*estr+wliptran*eliptran
731 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
732 & +ft(1)*welec*(ees+evdw1)
733 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
734 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
735 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
736 & +ft(2)*wturn3*eello_turn3
737 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
738 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
739 & +wbond*estr+wliptran*eliptran
743 etot=etot-entfac(i)/beta_h(ib,iparm)
744 if(etot.lt.potEmin_all(ib,iparm)) potEmin_all(ib,iparm)=etot
752 write (iout,*) "The potEmin array before reduction"
754 write (iout,*) "Parameter set",i
756 write (iout,*) j,PotEmin_all(j,i)
759 write (iout,*) "potEmin_min",potEmin_min
762 C Determine the minimum energes for all parameter sets and temperatures
763 call MPI_AllReduce(potEmin_all(1,1),potEmin_t_all(1,1),
764 & maxT_h*nParmSet,MPI_DOUBLE_PRECISION,MPI_MIN,WHAM_COMM,IERROR)
767 potEmin_all(j,i)=potEmin_t_all(j,i)
771 potEmin_min=potEmin_all(1,1)
774 if (potEmin_all(j,i).lt.potEmin_min)
775 & potEmin_min=potEmin_all(j,i)
779 write (iout,*) "The potEmin array"
781 write (iout,*) "Parameter set",i
783 write (iout,*) j,1.0d0/(1.987d-3*beta_h(j,i)),
787 write (iout,*) "potEmin_min",potEmin_min
791 ! Now, put together the histograms from all simulations, in order to get the
792 ! unbiased total histogram.
802 write (iout,*) "--------------hist"
806 sumW_p(i,iparm)=0.0d0
807 sumE_p(i,iparm)=0.0d0
808 sumEbis_p(i,iparm)=0.0d0
809 sumEsq_p(i,iparm)=0.0d0
811 sumQ_p(j,i,iparm)=0.0d0
812 sumQsq_p(j,i,iparm)=0.0d0
813 sumEQ_p(j,i,iparm)=0.0d0
823 sumEbis(i,iparm)=0.0d0
824 sumEsq(i,iparm)=0.0d0
826 sumQ(j,i,iparm)=0.0d0
827 sumQsq(j,i,iparm)=0.0d0
828 sumEQ(j,i,iparm)=0.0d0
834 c 8/26/05 entropy distribution
839 c ent=-dlog(entfac(t))
841 if (ent.lt.entmin_p) entmin_p=ent
842 if (ent.gt.entmax_p) entmax_p=ent
844 write (iout,*) "entmin",entmin_p," entmax",entmax_p
846 call MPI_Allreduce(entmin_p,entmin,1,MPI_DOUBLE_PRECISION,MPI_MIN,
848 call MPI_Allreduce(entmax_p,entmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,
850 ientmax=entmax-entmin
851 if (ientmax.gt.2000) ientmax=2000
852 write (iout,*) "entmin",entmin," entmax",entmax," ientmax",ientmax
855 c ient=-dlog(entfac(t))-entmin
856 ient=entfac(t)-entmin
857 if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
859 call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,
860 & MPI_SUM,WHAM_COMM,IERROR)
861 if (me1.eq.Master) then
862 write (iout,*) "Entropy histogram"
864 write(iout,'(f15.4,i10)') entmin+i,histent(i)
872 if (ent.lt.entmin) entmin=ent
873 if (ent.gt.entmax) entmax=ent
875 ientmax=-dlog(entmax)-entmin
876 if (ientmax.gt.2000) ientmax=2000
878 ient=entfac(t)-entmin
879 if (ient.le.2000) histent(ient)=histent(ient)+1
881 write (iout,*) "Entropy histogram"
883 write(iout,'(2f15.4)') entmin+i,histent(i)
888 c write (iout,*) "me1",me1," scount",scount(me1)
914 hrmsrgy(j,i,ib)=0.0d0
916 hrmsrgy_p(j,i,ib)=0.0d0
928 hfin_ent_p(ind)=hfin_ent_p(ind)+dexp(entfac(t))
930 hfin_ent(ind)=hfin_ent(ind)+dexp(entfac(t))
932 c write (iout,'(2i5,20f8.2)') t,t,(enetb(k,t,iparm),k=1,18)
933 call restore_parm(iparm)
934 evdw=enetb(21,t,iparm)
935 evdw_t=enetb(1,t,iparm)
937 evdw2_14=enetb(17,t,iparm)
938 evdw2=enetb(2,t,iparm)+evdw2_14
940 evdw2=enetb(2,t,iparm)
945 evdw1=enetb(16,t,iparm)
950 ecorr=enetb(4,t,iparm)
951 ecorr5=enetb(5,t,iparm)
952 ecorr6=enetb(6,t,iparm)
953 eel_loc=enetb(7,t,iparm)
954 eello_turn3=enetb(8,t,iparm)
955 eello_turn4=enetb(9,t,iparm)
956 eturn6=enetb(10,t,iparm)
957 ebe=enetb(11,t,iparm)
958 escloc=enetb(12,t,iparm)
959 etors=enetb(13,t,iparm)
960 etors_d=enetb(14,t,iparm)
961 ehpb=enetb(15,t,iparm)
962 estr=enetb(18,t,iparm)
963 esccor=enetb(19,t,iparm)
964 edihcnstr=enetb(20,t,iparm)
966 eliptran=enetb(22,i,iparm)
969 betaT=startGridT+k*delta_T
973 if (rescale_mode.eq.1) then
981 denom=kfacl-1.0d0+quotl
983 ftprim(l)=-l*ft(l)*quotl1/(T0*denom)
984 ftbis(l)=l*kfacl*quotl1*
985 & (2*l*quotl-(l-1)*denom)/(quot*t0*t0*denom**3)
988 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
990 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
991 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
992 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
1002 else if (rescale_mode.eq.2) then
1010 logfac=1.0d0/dlog(eplus+eminus)
1011 tanhT=(eplus-eminus)/(eplus+eminus)
1012 fT(l)=1.12692801104297249644d0*logfac
1013 ftprim(l)=-l*quotl1*ft(l)*tanhT*logfac/T0
1014 ftbis(l)=(l-1)*ftprim(l)/(quot*T0)-
1015 & 2*l*quotl1/T0*logfac*
1016 & (2*l*quotl1*ft(l)/(T0*(eplus+eminus)**2)
1020 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
1022 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
1023 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
1024 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
1025 #elif defined(FUNCT)
1034 else if (rescale_mode.eq.0) then
1040 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
1045 c write (iout,*) "ftprim",ftprim
1046 c write (iout,*) "ftbis",ftbis
1047 betaT=1.0d0/(1.987D-3*betaT)
1048 if (betaT.ge.beta_h(1,iparm)) then
1049 potEmin=potEmin_all(1,iparm)+
1050 & (potEmin_all(1,iparm)-potEmin_all(2,iparm))/
1051 & (1.0/beta_h(1,iparm)-1.0/beta_h(2,iparm))*
1052 & (1.0/betaT-1.0/beta_h(1,iparm))
1054 write(iout,*) "first",temper,potEmin
1056 else if (betaT.le.beta_h(nT_h(iparm),iparm)) then
1057 potEmin=potEmin_all(nT_h(iparm),iparm)+
1058 &(potEmin_all(nT_h(iparm),iparm)-potEmin_all(nT_h(iparm)-1,iparm))/
1059 &(1.0/beta_h(nT_h(iparm),iparm)-1.0/beta_h(nT_h(iparm)-1,iparm))*
1060 &(1.0/betaT-1.0/beta_h(nt_h(iparm),iparm))
1062 write (iout,*) "last",temper,potEmin
1065 do l=1,nT_h(iparm)-1
1066 if (betaT.le.beta_h(l,iparm) .and.
1067 & betaT.gt.beta_h(l+1,iparm)) then
1068 potEmin=potEmin_all(l,iparm)
1070 write (iout,*) "l",l,
1071 & betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
1072 & 1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
1079 if (shield_mode.gt.0) then
1080 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
1082 & +ft(1)*wvdwpp*evdw1
1083 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1084 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1085 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1086 & +ft(2)*wturn3*eello_turn3
1087 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
1088 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1089 & +wbond*estr+wliptran*eliptran
1090 eprim=ftprim(1)*(ft(6)*evdw_t+evdw)
1091 C & +ftprim(6)*evdw_t
1092 & +ftprim(1)*wscp*evdw2
1093 & +ftprim(1)*welec*ees
1094 & +ftprim(1)*wvdwpp*evdw1
1095 & +ftprim(1)*wtor*etors+
1096 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1097 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1098 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1099 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1100 & ftprim(1)*wsccor*esccor
1101 ebis=ftbis(1)*wsc*(evdw+ft(6)*evdw_t)
1102 & +ftbis(1)*wscp*evdw2+
1103 & ftbis(1)*welec*ees
1104 & +ftbis(1)*wvdwpp*evdw
1105 & +ftbis(1)*wtor*etors+
1106 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1107 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1108 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1109 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1110 & ftbis(1)*wsccor*esccor
1112 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
1114 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1115 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1116 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1117 & +ft(2)*wturn3*eello_turn3
1118 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
1119 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1120 & +wbond*estr+wliptran*eliptran
1121 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
1122 & +ftprim(1)*wtor*etors+
1123 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1124 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1125 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1126 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1127 & ftprim(1)*wsccor*esccor
1128 ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+
1129 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1130 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1131 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1132 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1133 & ftbis(1)*wsccor*esccor
1136 if (shield_mode.gt.0) then
1137 etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2
1138 & +ft(1)*welec*(ees+evdw1)
1139 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1140 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1141 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1142 & +ft(2)*wturn3*eello_turn3
1143 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
1144 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1145 & +wbond*estr+wliptran*eliptran
1146 eprim=ftprim(1)*(evdw+ft(6)*evdw_t)
1147 & +ftprim(1)*welec*(ees+evdw1)
1148 & +ftprim(1)*wtor*etors+
1149 & ftprim(1)*wscp*evdw2+
1150 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1151 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1152 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1153 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1154 & ftprim(1)*wsccor*esccor
1155 ebis= ftbis(1)*(evdw+ft(6)*evdw_t)
1156 & +ftbis(1)*wscp*evdw2
1157 & +ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+
1158 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1159 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1160 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1161 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1162 & ftbis(1)*wsccor*esccor
1164 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
1165 & +ft(1)*welec*(ees+evdw1)
1166 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1167 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1168 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1169 & +ft(2)*wturn3*eello_turn3
1170 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
1171 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1172 & +wbond*estr+wliptran*eliptran
1173 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
1174 & +ftprim(1)*wtor*etors+
1175 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1176 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1177 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1178 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1179 & ftprim(1)*wsccor*esccor
1180 ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+
1181 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1182 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1183 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1184 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1185 & ftbis(1)*wsccor*esccor
1190 weight=dexp(-betaT*(etot-potEmin)+entfac(t))
1192 write (iout,*) "iparm",iparm," t",t," betaT",betaT,
1193 & " etot",etot," entfac",entfac(t),
1194 & " weight",weight," ebis",ebis
1196 etot=etot-temper*eprim
1198 sumW_p(k,iparm)=sumW_p(k,iparm)+weight
1199 sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
1200 sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
1201 sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
1203 sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
1204 sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
1205 sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
1206 & +etot*q(j,t)*weight
1209 sumW(k,iparm)=sumW(k,iparm)+weight
1210 sumE(k,iparm)=sumE(k,iparm)+etot*weight
1211 sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
1212 sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
1214 sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
1215 sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
1216 sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
1217 & +etot*q(j,t)*weight
1221 indE = aint(potE(t,iparm)-aint(potEmin))
1222 if (indE.ge.0 .and. indE.le.maxinde) then
1223 if (indE.gt.upindE_p) upindE_p=indE
1224 histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
1228 potEmin=potEmin_all(ib,iparm)
1229 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1230 hfin_p(ind,ib)=hfin_p(ind,ib)+
1231 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1233 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
1234 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
1235 hrmsrgy_p(indrgy,indrms,ib)=
1236 & hrmsrgy_p(indrgy,indrms,ib)+expfac
1241 potEmin=potEmin_all(ib,iparm)
1242 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1243 hfin(ind,ib)=hfin(ind,ib)+
1244 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1246 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
1247 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
1248 hrmsrgy(indrgy,indrms,ib)=
1249 & hrmsrgy(indrgy,indrms,ib)+expfac
1255 if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,
1256 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1258 call MPI_Reduce(hrmsrgy_p(0,0,ib),hrmsrgy(0,0,ib),
1259 & (MaxBinRgy+1)*(nbin_rms+1),MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1263 call MPI_Reduce(upindE_p,upindE,1,
1264 & MPI_INTEGER,MPI_MAX,Master,WHAM_COMM,IERROR)
1265 call MPI_Reduce(histE_p(0),histE(0),maxindE,
1266 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1268 if (me1.eq.master) then
1272 write (iout,'(6x,$)')
1273 write (iout,'(f20.2,$)') (1.0d0/(1.987D-3*beta_h(ib,iparm)),
1277 write (iout,'(/a)') 'Final histograms'
1279 if (nslice.eq.1) then
1280 if (separate_parset) then
1281 write(licz3,"(bz,i3.3)") myparm
1282 histname=prefix(:ilen(prefix))//'_par'//licz3//'.hist'
1284 histname=prefix(:ilen(prefix))//'.hist'
1287 if (separate_parset) then
1288 write(licz3,"(bz,i3.3)") myparm
1289 histname=prefix(:ilen(prefix))//'_par'//licz3//
1290 & '_slice_'//licz2//'.hist'
1292 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.hist'
1295 #if defined(AIX) || defined(PGI)
1296 open (ihist,file=histname,position='append')
1298 open (ihist,file=histname,access='append')
1306 sumH=sumH+hfin(t,ib)
1308 if (sumH.gt.0.0d0) then
1310 jj = mod(liczba,nbin1)
1312 write (iout,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1314 & write (ihist,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1317 write (iout,'(e20.10,$)') hfin(t,ib)
1318 if (histfile) write (ihist,'(e20.10,$)') hfin(t,ib)
1320 write (iout,'(i5)') iparm
1321 if (histfile) write (ihist,'(i5)') iparm
1328 if (nslice.eq.1) then
1329 if (separate_parset) then
1330 write(licz3,"(bz,i3.3)") myparm
1331 histname=prefix(:ilen(prefix))//"_par"//licz3//'.ent'
1333 histname=prefix(:ilen(prefix))//'.ent'
1336 if (separate_parset) then
1337 write(licz3,"(bz,i3.3)") myparm
1338 histname=prefix(:ilen(prefix))//'par_'//licz3//
1339 & '_slice_'//licz2//'.ent'
1341 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.ent'
1344 #if defined(AIX) || defined(PGI)
1345 open (ihist,file=histname,position='append')
1347 open (ihist,file=histname,access='append')
1349 write (ihist,'(a)') "# Microcanonical entropy"
1351 write (ihist,'(f8.0,$)') dint(potEmin)+i
1352 if (histE(i).gt.0.0e0) then
1353 write (ihist,'(f15.5,$)') dlog(histE(i))
1355 write (ihist,'(f15.5,$)') 0.0d0
1361 write (iout,*) "Microcanonical entropy"
1363 write (iout,'(f8.0,$)') dint(potEmin)+i
1364 if (histE(i).gt.0.0e0) then
1365 write (iout,'(f15.5,$)') dlog(histE(i))
1367 write (iout,'(f15.5,$)') 0.0d0
1372 if (nslice.eq.1) then
1373 if (separate_parset) then
1374 write(licz3,"(bz,i3.3)") myparm
1375 histname=prefix(:ilen(prefix))//'_par'//licz3//'.rmsrgy'
1377 histname=prefix(:ilen(prefix))//'.rmsrgy'
1380 if (separate_parset) then
1381 write(licz3,"(bz,i3.3)") myparm
1382 histname=prefix(:ilen(prefix))//'_par'//licz3//
1383 & '_slice_'//licz2//'.rmsrgy'
1385 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.rmsrgy'
1388 #if defined(AIX) || defined(PGI)
1389 open (ihist,file=histname,position='append')
1391 open (ihist,file=histname,access='append')
1395 write(ihist,'(2f8.2,$)')
1396 & rgymin+deltrgy*j,rmsmin+deltrms*i
1398 if (hrmsrgy(j,i,ib).gt.0.0d0) then
1399 write(ihist,'(e14.5,$)')
1400 & -dlog(hrmsrgy(j,i,ib))/beta_h(ib,iparm)
1403 write(ihist,'(e14.5,$)') 1.0d6
1406 write (ihist,'(i2)') iparm
1414 call MPI_Reduce(hfin_ent_p(0),hfin_ent(0),nbin,
1415 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1416 call MPI_Reduce(sumW_p(0,1),sumW(0,1),(nGridT+1)*nParmSet,
1417 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1418 call MPI_Reduce(sumE_p(0,1),sumE(0,1),(nGridT+1)*nParmSet,
1419 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1420 call MPI_Reduce(sumEbis_p(0,1),sumEbis(0,1),(nGridT+1)*nParmSet,
1421 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1422 call MPI_Reduce(sumEsq_p(0,1),sumEsq(0,1),(nGridT+1)*nParmSet,
1423 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1424 call MPI_Reduce(sumQ_p(1,0,1),sumQ(1,0,1),
1425 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1427 call MPI_Reduce(sumQsq_p(1,0,1),sumQsq(1,0,1),
1428 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1430 call MPI_Reduce(sumEQ_p(1,0,1),sumEQ(1,0,1),
1431 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1433 if (me.eq.master) then
1435 write (iout,'(/a)') 'Thermal characteristics of folding'
1436 if (nslice.eq.1) then
1439 nazwa=prefix(:ilen(prefix))//"_slice_"//licz2
1442 if (nparmset.eq.1 .and. .not.separate_parset) then
1443 nazwa=nazwa(:iln)//".thermal"
1444 else if (nparmset.eq.1 .and. separate_parset) then
1445 write(licz3,"(bz,i3.3)") myparm
1446 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1449 if (nparmset.gt.1) then
1450 write(licz3,"(bz,i3.3)") iparm
1451 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1454 if (separate_parset) then
1455 write (iout,'(a,i3)') "Parameter set",myparm
1457 write (iout,'(a,i3)') "Parameter set",iparm
1460 betaT=1.0d0/(1.987D-3*(startGridT+i*delta_T))
1461 if (betaT.ge.beta_h(1,iparm)) then
1462 potEmin=potEmin_all(1,iparm)
1463 else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
1464 potEmin=potEmin_all(nT_h(iparm),iparm)
1466 do l=1,nT_h(iparm)-1
1467 if (betaT.le.beta_h(l,iparm) .and.
1468 & betaT.gt.beta_h(l+1,iparm)) then
1469 potEmin=potEmin_all(l,iparm)
1475 sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
1476 sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/
1478 sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
1479 & -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
1481 sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
1482 sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
1483 & -sumQ(j,i,iparm)**2
1484 sumEQ(j,i,iparm)=sumEQ(j,i,iparm)/sumW(i,iparm)
1485 & -sumQ(j,i,iparm)*sumE(i,iparm)
1487 sumW(i,iparm)=-dlog(sumW(i,iparm))*(1.987D-3*
1488 & (startGridT+i*delta_T))+potEmin
1489 write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1490 & sumW(i,iparm),sumE(i,iparm)
1491 write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1492 write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1493 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1495 write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1496 & sumW(i,iparm),sumE(i,iparm)
1497 write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1498 write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1499 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1507 if (hfin_ent(t).gt.0.0d0) then
1509 jj = mod(liczba,nbin1)
1510 write (iout,'(f6.3,e20.10," ent")') dmin+(jj+0.5d0)*delta,
1512 if (histfile) write (ihist,'(f6.3,e20.10," ent")')
1513 & dmin+(jj+0.5d0)*delta,
1517 if (histfile) close(ihist)
1521 ! Write data for zscore
1522 if (nslice.eq.1) then
1523 zscname=prefix(:ilen(prefix))//".zsc"
1525 zscname=prefix(:ilen(prefix))//"_slice_"//licz2//".zsc"
1527 #if defined(AIX) || defined(PGI)
1528 open (izsc,file=prefix(:ilen(prefix))//'.zsc',position='append')
1530 open (izsc,file=prefix(:ilen(prefix))//'.zsc',access='append')
1532 write (izsc,'("NQ=",i1," NPARM=",i1)') nQ,nParmSet
1534 write (izsc,'("NT=",i1)') nT_h(iparm)
1536 write (izsc,'("TEMP=",f6.1," NR=",i2," SNK=",$)')
1537 & 1.0d0/(beta_h(ib,iparm)*1.987D-3),nR(ib,iparm)
1538 jj = min0(nR(ib,iparm),7)
1539 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=1,jj)
1540 write (izsc,'(a1,$)') (" ",i=22+8*jj+1,79)
1541 write (izsc,'("&")')
1542 if (nR(ib,iparm).gt.7) then
1543 do ii=8,nR(ib,iparm),9
1544 jj = min0(nR(ib,iparm),ii+8)
1545 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=ii,jj)
1546 write (izsc,'(a1,$') (" ",i=(jj-ii+1)*8+1,79)
1547 write (izsc,'("&")')
1550 write (izsc,'("FI=",$)')
1551 jj=min0(nR(ib,iparm),7)
1552 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=1,jj)
1553 write (izsc,'(a1,$)') (" ",i=3+10*jj+1,79)
1554 write (izsc,'("&")')
1555 if (nR(ib,iparm).gt.7) then
1556 do ii=8,nR(ib,iparm),9
1557 jj = min0(nR(ib,iparm),ii+8)
1558 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=ii,jj)
1559 if (jj.eq.nR(ib,iparm)) then
1562 write (izsc,'(a1,$)') (" ",i=10*(jj-ii+1)+1,79)
1563 write (izsc,'(t80,"&")')
1568 write (izsc,'("KH=",$)')
1569 write (izsc,'(f7.2,$)') (Kh(j,i,ib,iparm),j=1,nQ)
1570 write (izsc,'(" Q0=",$)')
1571 write (izsc,'(f7.5,$)') (q0(j,i,ib,iparm),j=1,nQ)