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 & fi_p_min(MaxR,MaxT_h,Max_Parm)
55 double precision sumW_p(0:nGridT,Max_Parm),
56 & sumE_p(0:nGridT,Max_Parm),sumEsq_p(0:nGridT,Max_Parm),
57 & sumQ_p(MaxQ1,0:nGridT,Max_Parm),
58 & sumQsq_p(MaxQ1,0:nGridT,Max_Parm),
59 & sumEQ_p(MaxQ1,0:nGridT,Max_Parm),
60 & sumEprim_p(MaxQ1,0:nGridT,Max_Parm),
61 & sumEbis_p(0:nGridT,Max_Parm)
62 double precision hfin_p(0:MaxHdim,maxT_h),
63 & hfin_ent_p(0:MaxHdim),histE_p(0:maxindE),sumH,
64 & hrmsrgy_p(0:MaxBinRgy,0:MaxBinRms,maxT_h)
65 double precision rgymin_t,rmsmin_t,rgymax_t,rmsmax_t
66 double precision potEmin_t,entmin_p,entmax_p,
67 & potEmin_t_all(maxT_h,Max_Parm)
68 integer histent_p(0:2000)
69 logical lprint /.true./
71 double precision delta_T /1.0d0/
72 double precision rgymin,rmsmin,rgymax,rmsmax
73 double precision sumW(0:NGridT,Max_Parm),sumE(0:NGridT,Max_Parm),
74 & sumEsq(0:NGridT,Max_Parm),sumQ(MaxQ1,0:NGridT,Max_Parm),
75 & sumQsq(MaxQ1,0:NGridT,Max_Parm),sumEQ(MaxQ1,0:NGridT,Max_Parm),
76 & sumEprim(0:NGridT,Max_Parm),sumEbis(0:NGridT,Max_Parm),betaT,
78 double precision fi(MaxR,maxT_h,Max_Parm),
79 & fi_min(MaxR,maxT_h,Max_Parm),
80 & dd,dd1,dd2,hh,dmin,denom,finorm,avefi,pom,
81 & hfin(0:MaxHdim,maxT_h),histE(0:maxindE),
82 & hrmsrgy(0:MaxBinRgy,0:MaxBinRms,maxT_h),
83 & potEmin,ent,potEmin_all(maxT_h,Max_Parm),potEmin_min,
84 & hfin_ent(0:MaxHdim),vmax,aux,entfac_min
85 double precision fT(6),fTprim(6),fTbis(6),quot,quotl1,quotl,kfacl,
86 & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/,startGridT/200.0d0/,
87 & eplus,eminus,logfac,tanhT,tt
88 double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
89 & escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
90 & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
91 & ehomology_constr,esaxs
94 integer ind_point(maxpoint),upindE,indE
102 write(licz2,'(bz,i2.2)') islice
104 write (iout,'(//80(1h-)/"Solving WHAM equations for slice",
105 & i2/80(1h-)//)') islice
106 write (iout,*) "delta",delta," nbin1",nbin1
107 write (iout,*) "MaxN",MaxN," MaxQ",MaxQ," MaHdim",MaxHdim
114 potEmin_all(j,i)=1.0d10
131 C if (potE(i,j).le.potEmin) potEmin=potE(i,j)
133 if (q(nQ+1,i).lt.rmsmin) rmsmin=q(nQ+1,i)
134 if (q(nQ+1,i).gt.rmsmax) rmsmax=q(nQ+1,i)
135 if (q(nQ+2,i).lt.rgymin) rgymin=q(nQ+2,i)
136 if (q(nQ+2,i).gt.rgymax) rgymax=q(nQ+2,i)
139 ind=(q(j,i)-dmin+1.0d-8)/delta
141 ind_point(i)=ind_point(i)+ind
143 ind_point(i)=ind_point(i)+nbin1**(j-1)*ind
145 c write (iout,*) "i",i," j",j," q",q(j,i)," ind_point",
148 if (ind_point(i).lt.0 .or. ind_point(i).gt.MaxHdim) then
149 write (iout,*) "Error - index exceeds range for point",i,
150 & " q=",q(j,i)," ind",ind_point(i)
152 write (iout,*) "Processor",me1
154 call MPI_Abort(MPI_COMM_WORLD, Ierror, Errcode )
159 if (ind_point(i).gt.tmax) tmax=ind_point(i)
160 htot(ind_point(i))=htot(ind_point(i))+1
162 write (iout,*) "i",i,"q",(q(j,i),j=1,nQ)," ind",ind_point(i),
163 & " htot",htot(ind_point(i))
170 write (iout,'(a)') "Numbers of counts in Q bins"
172 if (htot(t).gt.0) then
173 write (iout,'(i15,$)') t
176 jj = mod(liczba,nbin1)
178 write (iout,'(i5,$)') jj
180 write (iout,'(i8)') htot(t)
184 write (iout,'(a,i3)') "Number of data points for parameter set",
186 write (iout,'(i7,$)') ((snk(m,ib,iparm,islice),m=1,nr(ib,iparm)),
188 write (iout,'(i8)') stot(islice)
194 call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,
197 C call MPI_AllReduce(potEmin,potEmin_t,1,MPI_DOUBLE_PRECISION,
198 C & MPI_MIN,WHAM_COMM,IERROR)
199 call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,
200 & MPI_MIN,WHAM_COMM,IERROR)
201 call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,
202 & MPI_MAX,WHAM_COMM,IERROR)
203 call MPI_AllReduce(rgymin,rgymin_t,1,MPI_DOUBLE_PRECISION,
204 & MPI_MIN,WHAM_COMM,IERROR)
205 call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,
206 & MPI_MAX,WHAM_COMM,IERROR)
207 C potEmin=potEmin_t/2
213 write (iout,*) "potEmin",potEmin
215 rmsmin=deltrms*dint(rmsmin/deltrms)
216 rmsmax=deltrms*dint(rmsmax/deltrms)
217 rgymin=deltrms*dint(rgymin/deltrgy)
218 rgymax=deltrms*dint(rgymax/deltrgy)
219 nbin_rms=(rmsmax-rmsmin)/deltrms
220 nbin_rgy=(rgymax-rgymin)/deltrgy
221 write (iout,*) "rmsmin",rmsmin," rmsmax",rmsmax," rgymin",rgymin,
222 & " rgymax",rgymax," nbin_rms",nbin_rms," nbin_rgy",nbin_rgy
229 write (iout,*) "nFi",nFi
230 ! Compute the Boltzmann factor corresponing to restrain potentials in different
237 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
240 write (iout,'(2i5,21f8.2)') i,iparm,
241 & (enetb(k,i,iparm),k=1,26)
243 call restore_parm(iparm)
245 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
246 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
247 & wtor_d,wsccor,wbond,wsaxs
250 if (rescale_mode.eq.1) then
251 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
258 fT(l)=kfacl/(kfacl-1.0d0+quotl)
261 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
262 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
264 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
268 else if (rescale_mode.eq.2) then
269 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
273 fT(l)=1.12692801104297249644d0/
274 & dlog(dexp(quotl)+dexp(-quotl))
277 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
278 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
280 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
284 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
285 else if (rescale_mode.eq.0) then
290 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
295 evdw=enetb(1,i,iparm)
296 evdw_t=enetb(21,i,iparm)
298 evdw2_14=enetb(17,i,iparm)
299 evdw2=enetb(2,i,iparm)+evdw2_14
301 evdw2=enetb(2,i,iparm)
306 evdw1=enetb(16,i,iparm)
311 ecorr=enetb(4,i,iparm)
312 ecorr5=enetb(5,i,iparm)
313 ecorr6=enetb(6,i,iparm)
314 eel_loc=enetb(7,i,iparm)
315 eello_turn3=enetb(8,i,iparm)
316 eello_turn4=enetb(9,i,iparm)
317 eturn6=enetb(10,i,iparm)
318 ebe=enetb(11,i,iparm)
319 escloc=enetb(12,i,iparm)
320 etors=enetb(13,i,iparm)
321 etors_d=enetb(14,i,iparm)
322 ehpb=enetb(15,i,iparm)
323 estr=enetb(18,i,iparm)
324 esccor=enetb(19,i,iparm)
325 edihcnstr=enetb(20,i,iparm)
326 ehomology_constr=enetb(22,i,iparm)
327 esaxs=enetb(26,i,iparm)
329 write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
330 & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
331 & etors,etors_d,eello_turn3,eello_turn4,esccor,esaxs
335 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
337 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
338 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
339 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
340 & +ft(2)*wturn3*eello_turn3
341 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
342 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
343 & +wbond*estr+wsaxs*esaxs
345 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
346 & +ft(1)*welec*(ees+evdw1)
347 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
348 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
349 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
350 & +ft(2)*wturn3*eello_turn3
351 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
352 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
353 & +wbond*estr+wsaxs*esaxs
356 write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),
360 if (iparm.eq.1 .and. ib.eq.1) then
361 write (iout,*)"Conformation",i
364 energia(k)=enetb(k,i,iparm)
366 call enerprint(energia(0),fT)
370 write (iout,*) "homol_nset",homol_nset,nR(ib,iparm)
372 if (homol_nset.gt.1) then
375 Econstr=waga_homology(kk)*ehomology_constr
377 & -beta_h(ib,iparm)*(etot+Econstr)
379 write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
380 & etot,Econstr,v(i,kk,ib,iparm)
386 etot=etot+ehomology_constr
391 Econstr=Econstr+Kh(j,kk,ib,iparm)
392 & *(dd-q0(j,kk,ib,iparm))**2
395 & -beta_h(ib,iparm)*(etot+Econstr)
397 write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
398 & etot,potEmin,etot-potEmin,v(i,kk,ib,iparm)
406 ! Simple iteration to calculate free energies corresponding to all simulation
410 ! Compute new free-energy values corresponding to the righ-hand side of the
411 ! equation and their derivatives.
412 write (iout,*) "------------------------fi"
423 vf=v(t,l,k,i)+f(l,k,i)
424 if (vf.gt.vmax) vmax=vf
432 aux=f(l,k,i)+v(t,l,k,i)-vmax
434 & denom=denom+snk(l,k,i,islice)*dexp(aux)
438 entfac(t)=-dlog(denom)-vmax
439 if (entfac(t).lt.entfac_min) entfac_min=entfac(t)
441 write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
447 do ii=1,nR(iib,iparm)
449 fi_p_min(ii,iib,iparm)=-1.0d10
451 aux=v(t,ii,iib,iparm)+entfac(t)
452 if (aux.gt.fi_p_min(ii,iib,iparm))
453 & fi_p_min(ii,iib,iparm)=aux
457 aux=v(t,ii,iib,iparm)+entfac(t)
458 if (aux.gt.fi_min(ii,iib,iparm))
459 & fi_min(ii,iib,iparm)=aux
467 write (iout,*) "fi_min before AllReduce"
470 write (iout,*) (i,j,k,fi_p_min(k,j,i),k=1,nR(j,i))
474 call MPI_AllReduce(fi_p_min,fi_min,MaxR*MaxT_h*nParmSet,
475 & MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR)
477 write (iout,*) "fi_min after AllReduce"
480 write (iout,*) (i,j,k,fi_min(k,j,i),k=1,nR(j,i))
487 do ii=1,nR(iib,iparm)
489 fi_p(ii,iib,iparm)=0.0d0
491 fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm)
492 & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
494 write (iout,'(4i5,4e15.5)') t,ii,iib,iparm,
495 & v(t,ii,iib,iparm),entfac(t),fi_min(ii,iib,iparm),
500 fi(ii,iib,iparm)=0.0d0
502 fi(ii,iib,iparm)=fi(ii,iib,iparm)
503 & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
512 write (iout,*) "fi before MPI_Reduce me",me,' master',master
514 do ib=1,nT_h(nparmset)
515 write (iout,*) "iparm",iparm," ib",ib
516 write (iout,*) "beta=",beta_h(ib,iparm)
517 write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
522 write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,
523 & maxR*MaxT_h*nParmSet
524 write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,
525 & " WHAM_COMM",WHAM_COMM
527 call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet,
528 & MPI_DOUBLE_PRECISION,
529 & MPI_SUM,Master,WHAM_COMM,IERROR)
531 write (iout,*) "fi after MPI_Reduce nparmset",nparmset
533 write (iout,*) "iparm",iparm
535 write (iout,*) "beta=",beta_h(ib,iparm)
536 write (iout,'(8e15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
540 if (me1.eq.Master) then
546 fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))-fi_min(i,ib,iparm)
547 avefi=avefi+fi(i,ib,iparm)
553 write (iout,*) "Parameter set",iparm
555 write (iout,*) "beta=",beta_h(ib,iparm)
557 fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
559 write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
560 write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
564 ! Compute the norm of free-energy increments.
569 finorm=finorm+dabs(fi(i,ib,iparm)-f(i,ib,iparm))
570 f(i,ib,iparm)=fi(i,ib,iparm)
575 write (iout,*) 'Iteration',iter,' finorm',finorm
579 call MPI_Bcast(f(1,1,1),MaxR*MaxT_h*nParmSet,
580 & MPI_DOUBLE_PRECISION,Master,
582 call MPI_Bcast(finorm,1,MPI_DOUBLE_PRECISION,Master,
585 ! Exit, if the increment norm is smaller than pre-assigned tolerance.
586 if (finorm.lt.fimin) then
587 write (iout,*) 'Iteration converged'
594 ! Now, put together the histograms from all simulations, in order to get the
595 ! unbiased total histogram.
597 C Determine the minimum free energies
603 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
606 write (iout,'(2i5,21f8.2)') i,iparm,
607 & (enetb(k,i,iparm),k=1,26)
609 call restore_parm(iparm)
611 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
612 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
613 & wtor_d,wsccor,wbond,wsaxs
616 if (rescale_mode.eq.1) then
617 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
624 fT(l)=kfacl/(kfacl-1.0d0+quotl)
627 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
628 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
630 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
634 else if (rescale_mode.eq.2) then
635 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
639 fT(l)=1.12692801104297249644d0/
640 & dlog(dexp(quotl)+dexp(-quotl))
643 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
644 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
646 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
650 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
651 else if (rescale_mode.eq.0) then
656 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
661 evdw=enetb(21,i,iparm)
662 evdw_t=enetb(1,i,iparm)
664 evdw2_14=enetb(17,i,iparm)
665 evdw2=enetb(2,i,iparm)+evdw2_14
667 evdw2=enetb(2,i,iparm)
672 evdw1=enetb(16,i,iparm)
677 ecorr=enetb(4,i,iparm)
678 ecorr5=enetb(5,i,iparm)
679 ecorr6=enetb(6,i,iparm)
680 eel_loc=enetb(7,i,iparm)
681 eello_turn3=enetb(8,i,iparm)
682 eello_turn4=enetb(9,i,iparm)
683 eturn6=enetb(10,i,iparm)
684 ebe=enetb(11,i,iparm)
685 escloc=enetb(12,i,iparm)
686 etors=enetb(13,i,iparm)
687 etors_d=enetb(14,i,iparm)
688 ehpb=enetb(15,i,iparm)
689 estr=enetb(18,i,iparm)
690 esccor=enetb(19,i,iparm)
691 edihcnstr=enetb(20,i,iparm)
692 ehomology_constr=enetb(22,i,iparm)
693 esaxs=enetb(26,i,iparm)
695 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
697 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
698 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
699 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
700 & +ft(2)*wturn3*eello_turn3
701 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
702 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
703 & +wbond*estr+ehomology_constr+wsaxs*esaxs
705 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
706 & +ft(1)*welec*(ees+evdw1)
707 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
708 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
709 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
710 & +ft(2)*wturn3*eello_turn3
711 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
712 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
713 & +wbond*estr+ehomology_constr+wsaxs*esaxs
716 etot=etot-entfac(i)/beta_h(ib,iparm)
717 if(etot.lt.potEmin_all(ib,iparm)) potEmin_all(ib,iparm)=etot
723 write (iout,*) "The potEmin array before reduction"
725 write (iout,*) "Parameter set",i
727 write (iout,*) j,PotEmin_all(j,i)
730 write (iout,*) "potEmin_min",potEmin_min
733 C Determine the minimum energes for all parameter sets and temperatures
734 call MPI_AllReduce(potEmin_all(1,1),potEmin_t_all(1,1),
735 & maxT_h*nParmSet,MPI_DOUBLE_PRECISION,MPI_MIN,WHAM_COMM,IERROR)
738 potEmin_all(j,i)=potEmin_t_all(j,i)
742 potEmin_min=potEmin_all(1,1)
745 if (potEmin_all(j,i).lt.potEmin_min)
746 & potEmin_min=potEmin_all(j,i)
750 write (iout,*) "The potEmin array"
752 write (iout,*) "Parameter set",i
754 write (iout,*) j,1.0d0/(1.987d-3*beta_h(j,i)),
758 write (iout,*) "potEmin_min",potEmin_min
762 ! Now, put together the histograms from all simulations, in order to get the
763 ! unbiased total histogram.
773 write (iout,*) "--------------hist"
777 sumW_p(i,iparm)=0.0d0
778 sumE_p(i,iparm)=0.0d0
779 sumEbis_p(i,iparm)=0.0d0
780 sumEsq_p(i,iparm)=0.0d0
782 sumQ_p(j,i,iparm)=0.0d0
783 sumQsq_p(j,i,iparm)=0.0d0
784 sumEQ_p(j,i,iparm)=0.0d0
794 sumEbis(i,iparm)=0.0d0
795 sumEsq(i,iparm)=0.0d0
797 sumQ(j,i,iparm)=0.0d0
798 sumQsq(j,i,iparm)=0.0d0
799 sumEQ(j,i,iparm)=0.0d0
805 c 8/26/05 entropy distribution
810 c ent=-dlog(entfac(t))
812 if (ent.lt.entmin_p) entmin_p=ent
813 if (ent.gt.entmax_p) entmax_p=ent
815 write (iout,*) "entmin",entmin_p," entmax",entmax_p
817 call MPI_Allreduce(entmin_p,entmin,1,MPI_DOUBLE_PRECISION,MPI_MIN,
819 call MPI_Allreduce(entmax_p,entmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,
821 ientmax=entmax-entmin
822 if (ientmax.gt.2000) ientmax=2000
823 write (iout,*) "entmin",entmin," entmax",entmax," ientmax",ientmax
826 c ient=-dlog(entfac(t))-entmin
827 ient=entfac(t)-entmin
828 if (ient.le.2000) histent_p(ient)=histent_p(ient)+1
830 call MPI_Allreduce(histent_p(0),histent(0),ientmax+1,MPI_INTEGER,
831 & MPI_SUM,WHAM_COMM,IERROR)
832 if (me1.eq.Master) then
833 write (iout,*) "Entropy histogram"
835 write(iout,'(f15.4,i10)') entmin+i,histent(i)
843 if (ent.lt.entmin) entmin=ent
844 if (ent.gt.entmax) entmax=ent
846 ientmax=-dlog(entmax)-entmin
847 if (ientmax.gt.2000) ientmax=2000
849 ient=entfac(t)-entmin
850 if (ient.le.2000) histent(ient)=histent(ient)+1
852 write (iout,*) "Entropy histogram"
854 write(iout,'(2f15.4)') entmin+i,histent(i)
859 c write (iout,*) "me1",me1," scount",scount(me1)
885 hrmsrgy(j,i,ib)=0.0d0
887 hrmsrgy_p(j,i,ib)=0.0d0
899 hfin_ent_p(ind)=hfin_ent_p(ind)+dexp(entfac(t))
901 hfin_ent(ind)=hfin_ent(ind)+dexp(entfac(t))
903 c write (iout,'(2i5,20f8.2)') t,t,(enetb(k,t,iparm),k=1,18)
904 call restore_parm(iparm)
905 evdw=enetb(21,t,iparm)
906 evdw_t=enetb(1,t,iparm)
908 evdw2_14=enetb(17,t,iparm)
909 evdw2=enetb(2,t,iparm)+evdw2_14
911 evdw2=enetb(2,t,iparm)
916 evdw1=enetb(16,t,iparm)
921 ecorr=enetb(4,t,iparm)
922 ecorr5=enetb(5,t,iparm)
923 ecorr6=enetb(6,t,iparm)
924 eel_loc=enetb(7,t,iparm)
925 eello_turn3=enetb(8,t,iparm)
926 eello_turn4=enetb(9,t,iparm)
927 eturn6=enetb(10,t,iparm)
928 ebe=enetb(11,t,iparm)
929 escloc=enetb(12,t,iparm)
930 etors=enetb(13,t,iparm)
931 etors_d=enetb(14,t,iparm)
932 ehpb=enetb(15,t,iparm)
933 estr=enetb(18,t,iparm)
934 esccor=enetb(19,t,iparm)
935 edihcnstr=enetb(20,t,iparm)
936 ehomology_constr=enetb(22,t,iparm)
937 esaxs=enetb(26,t,iparm)
939 & ehomology_constr=waga_homology(ihset)*ehomology_constr
941 betaT=startGridT+k*delta_T
945 if (rescale_mode.eq.1) then
953 denom=kfacl-1.0d0+quotl
955 ftprim(l)=-l*ft(l)*quotl1/(T0*denom)
956 ftbis(l)=l*kfacl*quotl1*
957 & (2*l*quotl-(l-1)*denom)/(quot*t0*t0*denom**3)
960 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
962 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
963 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
964 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
974 else if (rescale_mode.eq.2) then
982 logfac=1.0d0/dlog(eplus+eminus)
983 tanhT=(eplus-eminus)/(eplus+eminus)
984 fT(l)=1.12692801104297249644d0*logfac
985 ftprim(l)=-l*quotl1*ft(l)*tanhT*logfac/T0
986 ftbis(l)=(l-1)*ftprim(l)/(quot*T0)-
987 & 2*l*quotl1/T0*logfac*
988 & (2*l*quotl1*ft(l)/(T0*(eplus+eminus)**2)
992 ft(6)=(320.0d0+80.0d0*dtanh((betaT-320.0d0)/80.0d0))/
994 ftprim(6)=1.0d0/(320.0d0*dcosh((betaT-320.0d0)/80.0d0)**2)
995 ftbis(6)=-2.0d0*dtanh((betaT-320.0d0)/80.0d0)
996 & /(320.0d0*80.0d0*dcosh((betaT-320.0d0)/80.0d0)**3)
1006 else if (rescale_mode.eq.0) then
1012 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
1017 c write (iout,*) "ftprim",ftprim
1018 c write (iout,*) "ftbis",ftbis
1019 betaT=1.0d0/(1.987D-3*betaT)
1020 if (betaT.ge.beta_h(1,iparm)) then
1021 potEmin=potEmin_all(1,iparm)+
1022 & (potEmin_all(1,iparm)-potEmin_all(2,iparm))/
1023 & (1.0/beta_h(1,iparm)-1.0/beta_h(2,iparm))*
1024 & (1.0/betaT-1.0/beta_h(1,iparm))
1026 write(iout,*) "first",temper,potEmin
1028 else if (betaT.le.beta_h(nT_h(iparm),iparm)) then
1029 potEmin=potEmin_all(nT_h(iparm),iparm)+
1030 &(potEmin_all(nT_h(iparm),iparm)-potEmin_all(nT_h(iparm)-1,iparm))/
1031 &(1.0/beta_h(nT_h(iparm),iparm)-1.0/beta_h(nT_h(iparm)-1,iparm))*
1032 &(1.0/betaT-1.0/beta_h(nt_h(iparm),iparm))
1034 write (iout,*) "last",temper,potEmin
1037 do l=1,nT_h(iparm)-1
1038 if (betaT.le.beta_h(l,iparm) .and.
1039 & betaT.gt.beta_h(l+1,iparm)) then
1040 potEmin=potEmin_all(l,iparm)
1042 write (iout,*) "l",l,
1043 & betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
1044 & 1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
1051 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
1053 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1054 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1055 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1056 & +ft(2)*wturn3*eello_turn3
1057 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
1058 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1059 & +wbond*estr+ehomology_constr+wsaxs*esaxs
1060 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
1061 & +ftprim(1)*wtor*etors+
1062 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1063 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1064 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1065 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1066 & ftprim(1)*wsccor*esccor
1067 ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+
1068 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1069 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1070 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1071 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1072 & ftbis(1)*wsccor*esccor
1074 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
1075 & +ft(1)*welec*(ees+evdw1)
1076 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1077 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1078 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1079 & +ft(2)*wturn3*eello_turn3
1080 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
1081 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1082 & +wbond*estr+ehomology_constr+wsaxs*esaxs
1083 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
1084 & +ftprim(1)*wtor*etors+
1085 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1086 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1087 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1088 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1089 & ftprim(1)*wsccor*esccor
1090 ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+
1091 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1092 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1093 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1094 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1095 & ftbis(1)*wsccor*esccor
1100 weight=dexp(-betaT*(etot-potEmin)+entfac(t))
1102 write (iout,*) "iparm",iparm," t",t," betaT",betaT,
1103 & " etot",etot," entfac",entfac(t),
1104 & " weight",weight," ebis",ebis
1106 etot=etot-temper*eprim
1108 sumW_p(k,iparm)=sumW_p(k,iparm)+weight
1109 sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
1110 sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
1111 sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
1113 sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
1114 sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
1115 sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
1116 & +etot*q(j,t)*weight
1119 sumW(k,iparm)=sumW(k,iparm)+weight
1120 sumE(k,iparm)=sumE(k,iparm)+etot*weight
1121 sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
1122 sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
1124 sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
1125 sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
1126 sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
1127 & +etot*q(j,t)*weight
1131 indE = aint(potE(t,iparm)-aint(potEmin))
1132 if (indE.ge.0 .and. indE.le.maxinde) then
1133 if (indE.gt.upindE_p) upindE_p=indE
1134 histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
1138 potEmin=potEmin_all(ib,iparm)
1139 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1140 hfin_p(ind,ib)=hfin_p(ind,ib)+
1141 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1143 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
1144 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
1145 hrmsrgy_p(indrgy,indrms,ib)=
1146 & hrmsrgy_p(indrgy,indrms,ib)+expfac
1151 potEmin=potEmin_all(ib,iparm)
1152 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1153 hfin(ind,ib)=hfin(ind,ib)+
1154 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1156 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
1157 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
1158 hrmsrgy(indrgy,indrms,ib)=
1159 & hrmsrgy(indrgy,indrms,ib)+expfac
1165 if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,
1166 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1168 call MPI_Reduce(hrmsrgy_p(0,0,ib),hrmsrgy(0,0,ib),
1169 & (MaxBinRgy+1)*(nbin_rms+1),MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1173 call MPI_Reduce(upindE_p,upindE,1,
1174 & MPI_INTEGER,MPI_MAX,Master,WHAM_COMM,IERROR)
1175 call MPI_Reduce(histE_p(0),histE(0),maxindE,
1176 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1178 if (me1.eq.master) then
1182 write (iout,'(6x,$)')
1183 write (iout,'(f20.2,$)') (1.0d0/(1.987D-3*beta_h(ib,iparm)),
1187 write (iout,'(/a)') 'Final histograms'
1189 if (nslice.eq.1) then
1190 if (separate_parset) then
1191 write(licz3,"(bz,i3.3)") myparm
1192 histname=prefix(:ilen(prefix))//'_par'//licz3//'.hist'
1194 histname=prefix(:ilen(prefix))//'.hist'
1197 if (separate_parset) then
1198 write(licz3,"(bz,i3.3)") myparm
1199 histname=prefix(:ilen(prefix))//'_par'//licz3//
1200 & '_slice_'//licz2//'.hist'
1202 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.hist'
1205 #if defined(AIX) || defined(PGI)
1206 open (ihist,file=histname,position='append')
1208 open (ihist,file=histname,access='append')
1216 sumH=sumH+hfin(t,ib)
1218 if (sumH.gt.0.0d0) then
1220 jj = mod(liczba,nbin1)
1222 write (iout,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1224 & write (ihist,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1227 write (iout,'(e20.10,$)') hfin(t,ib)
1228 if (histfile) write (ihist,'(e20.10,$)') hfin(t,ib)
1230 write (iout,'(i5)') iparm
1231 if (histfile) write (ihist,'(i5)') iparm
1238 if (nslice.eq.1) then
1239 if (separate_parset) then
1240 write(licz3,"(bz,i3.3)") myparm
1241 histname=prefix(:ilen(prefix))//"_par"//licz3//'.ent'
1243 histname=prefix(:ilen(prefix))//'.ent'
1246 if (separate_parset) then
1247 write(licz3,"(bz,i3.3)") myparm
1248 histname=prefix(:ilen(prefix))//'par_'//licz3//
1249 & '_slice_'//licz2//'.ent'
1251 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.ent'
1254 #if defined(AIX) || defined(PGI)
1255 open (ihist,file=histname,position='append')
1257 open (ihist,file=histname,access='append')
1259 write (ihist,'(a)') "# Microcanonical entropy"
1261 write (ihist,'(f8.0,$)') dint(potEmin)+i
1262 if (histE(i).gt.0.0e0) then
1263 write (ihist,'(f15.5,$)') dlog(histE(i))
1265 write (ihist,'(f15.5,$)') 0.0d0
1271 write (iout,*) "Microcanonical entropy"
1273 write (iout,'(f8.0,$)') dint(potEmin)+i
1274 if (histE(i).gt.0.0e0) then
1275 write (iout,'(f15.5,$)') dlog(histE(i))
1277 write (iout,'(f15.5,$)') 0.0d0
1282 if (nslice.eq.1) then
1283 if (separate_parset) then
1284 write(licz3,"(bz,i3.3)") myparm
1285 histname=prefix(:ilen(prefix))//'_par'//licz3//'.rmsrgy'
1287 histname=prefix(:ilen(prefix))//'.rmsrgy'
1290 if (separate_parset) then
1291 write(licz3,"(bz,i3.3)") myparm
1292 histname=prefix(:ilen(prefix))//'_par'//licz3//
1293 & '_slice_'//licz2//'.rmsrgy'
1295 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.rmsrgy'
1298 #if defined(AIX) || defined(PGI)
1299 open (ihist,file=histname,position='append')
1301 open (ihist,file=histname,access='append')
1305 write(ihist,'(2f8.2,$)')
1306 & rgymin+deltrgy*j,rmsmin+deltrms*i
1308 if (hrmsrgy(j,i,ib).gt.0.0d0) then
1309 write(ihist,'(e14.5,$)')
1310 & -dlog(hrmsrgy(j,i,ib))/beta_h(ib,iparm)
1313 write(ihist,'(e14.5,$)') 1.0d6
1316 write (ihist,'(i2)') iparm
1324 call MPI_Reduce(hfin_ent_p(0),hfin_ent(0),nbin,
1325 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1326 call MPI_Reduce(sumW_p(0,1),sumW(0,1),(nGridT+1)*nParmSet,
1327 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1328 call MPI_Reduce(sumE_p(0,1),sumE(0,1),(nGridT+1)*nParmSet,
1329 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1330 call MPI_Reduce(sumEbis_p(0,1),sumEbis(0,1),(nGridT+1)*nParmSet,
1331 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1332 call MPI_Reduce(sumEsq_p(0,1),sumEsq(0,1),(nGridT+1)*nParmSet,
1333 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1334 call MPI_Reduce(sumQ_p(1,0,1),sumQ(1,0,1),
1335 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1337 call MPI_Reduce(sumQsq_p(1,0,1),sumQsq(1,0,1),
1338 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1340 call MPI_Reduce(sumEQ_p(1,0,1),sumEQ(1,0,1),
1341 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1343 if (me.eq.master) then
1345 write (iout,'(/a)') 'Thermal characteristics of folding'
1346 if (nslice.eq.1) then
1349 nazwa=prefix(:ilen(prefix))//"_slice_"//licz2
1352 if (nparmset.eq.1 .and. .not.separate_parset) then
1353 nazwa=nazwa(:iln)//".thermal"
1354 else if (nparmset.eq.1 .and. separate_parset) then
1355 write(licz3,"(bz,i3.3)") myparm
1356 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1359 if (nparmset.gt.1) then
1360 write(licz3,"(bz,i3.3)") iparm
1361 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1364 if (separate_parset) then
1365 write (iout,'(a,i3)') "Parameter set",myparm
1367 write (iout,'(a,i3)') "Parameter set",iparm
1370 betaT=1.0d0/(1.987D-3*(startGridT+i*delta_T))
1371 if (betaT.ge.beta_h(1,iparm)) then
1372 potEmin=potEmin_all(1,iparm)
1373 else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
1374 potEmin=potEmin_all(nT_h(iparm),iparm)
1376 do l=1,nT_h(iparm)-1
1377 if (betaT.le.beta_h(l,iparm) .and.
1378 & betaT.gt.beta_h(l+1,iparm)) then
1379 potEmin=potEmin_all(l,iparm)
1385 sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
1386 sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/
1388 sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
1389 & -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
1391 sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
1392 sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
1393 & -sumQ(j,i,iparm)**2
1394 sumEQ(j,i,iparm)=sumEQ(j,i,iparm)/sumW(i,iparm)
1395 & -sumQ(j,i,iparm)*sumE(i,iparm)
1397 sumW(i,iparm)=-dlog(sumW(i,iparm))*(1.987D-3*
1398 & (startGridT+i*delta_T))+potEmin
1399 write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1400 & sumW(i,iparm),sumE(i,iparm)
1401 write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1402 write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1403 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1405 write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1406 & sumW(i,iparm),sumE(i,iparm)
1408 write (34,'(f10.5,$)') sumQ(j,i,iparm)
1410 write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm)
1412 write (34,'(e15.5,$)') sumQsq(j,i,iparm)
1415 write (34,'(e15.5,$)') sumEQ(j,i,iparm)
1424 if (hfin_ent(t).gt.0.0d0) then
1426 jj = mod(liczba,nbin1)
1427 write (iout,'(f6.3,e20.10," ent")') dmin+(jj+0.5d0)*delta,
1429 if (histfile) write (ihist,'(f6.3,e20.10," ent")')
1430 & dmin+(jj+0.5d0)*delta,
1434 if (histfile) close(ihist)
1438 ! Write data for zscore
1439 if (nslice.eq.1) then
1440 zscname=prefix(:ilen(prefix))//".zsc"
1442 zscname=prefix(:ilen(prefix))//"_slice_"//licz2//".zsc"
1444 #if defined(AIX) || defined(PGI)
1445 open (izsc,file=prefix(:ilen(prefix))//'.zsc',position='append')
1447 open (izsc,file=prefix(:ilen(prefix))//'.zsc',access='append')
1449 write (izsc,'("NQ=",i1," NPARM=",i1)') nQ,nParmSet
1451 write (izsc,'("NT=",i1)') nT_h(iparm)
1453 write (izsc,'("TEMP=",f6.1," NR=",i2," SNK=",$)')
1454 & 1.0d0/(beta_h(ib,iparm)*1.987D-3),nR(ib,iparm)
1455 jj = min0(nR(ib,iparm),7)
1456 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=1,jj)
1457 write (izsc,'(a1,$)') (" ",i=22+8*jj+1,79)
1458 write (izsc,'("&")')
1459 if (nR(ib,iparm).gt.7) then
1460 do ii=8,nR(ib,iparm),9
1461 jj = min0(nR(ib,iparm),ii+8)
1462 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=ii,jj)
1463 write (izsc,'(a1,$') (" ",i=(jj-ii+1)*8+1,79)
1464 write (izsc,'("&")')
1467 write (izsc,'("FI=",$)')
1468 jj=min0(nR(ib,iparm),7)
1469 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=1,jj)
1470 write (izsc,'(a1,$)') (" ",i=3+10*jj+1,79)
1471 write (izsc,'("&")')
1472 if (nR(ib,iparm).gt.7) then
1473 do ii=8,nR(ib,iparm),9
1474 jj = min0(nR(ib,iparm),ii+8)
1475 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=ii,jj)
1476 if (jj.eq.nR(ib,iparm)) then
1479 write (izsc,'(a1,$)') (" ",i=10*(jj-ii+1)+1,79)
1480 write (izsc,'(t80,"&")')
1485 write (izsc,'("KH=",$)')
1486 write (izsc,'(f7.2,$)') (Kh(j,i,ib,iparm),j=1,nQ)
1487 write (izsc,'(" Q0=",$)')
1488 write (izsc,'(f7.5,$)') (q0(j,i,ib,iparm),j=1,nQ)