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"
17 integer MaxBinRms,MaxBinRgy
18 parameter (MaxBinRms=100,MaxBinRgy=100)
20 c parameter (MaxHdim=200000)
21 parameter (MaxHdim=200)
23 parameter (maxinde=200)
27 integer ierror,errcode,status(MPI_STATUS_SIZE)
29 include "COMMON.CONTROL"
30 include "COMMON.IOUNITS"
32 include "COMMON.ENERGIES"
33 include "COMMON.FFIELD"
34 include "COMMON.SBRIDGE"
36 include "COMMON.ENEPS"
37 integer MaxPoint,MaxPointProc
38 parameter (MaxPoint=MaxStr,
39 & MaxPointProc=MaxStr_Proc)
40 double precision finorm_max,potfac,entmin,entmax,expfac,vf
41 double precision entfac_min,entfac_min_t
42 parameter (finorm_max=1.0d0)
44 integer i,ii,j,jj,k,kk,l,m,ind,iter,t,tmax,ient,ientmax,iln
45 integer start,end,iharm,ib,iib,nbin1,nbin,nbin_rms,nbin_rgy,
46 & nbin_rmsrgy,liczba,iparm,nFi,indrgy,indrms
47 integer htot(0:MaxHdim),histent(0:2000)
48 double precision v(MaxPointProc,MaxR,MaxT_h,Max_Parm)
49 double precision energia(0:max_ene)
51 integer tmax_t,upindE_p
52 double precision fi_p(MaxR,MaxT_h,Max_Parm),
53 & fi_p_min(MaxR,MaxT_h,Max_Parm)
54 double precision sumW_p(0:Max_GridT,Max_Parm),
55 & sumE_p(0:Max_GridT,Max_Parm),sumEsq_p(0:Max_GridT,Max_Parm),
56 & sumQ_p(MaxQ1,0:Max_GridT,Max_Parm),
57 & sumQsq_p(MaxQ1,0:Max_GridT,Max_Parm),
58 & sumEQ_p(MaxQ1,0:Max_GridT,Max_Parm),
59 & sumEprim_p(MaxQ1,0:Max_GridT,Max_Parm),
60 & sumEbis_p(0:Max_GridT,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_all(maxT_h,Max_Parm),entmin_p,entmax_p
66 integer histent_p(0:2000)
67 logical lprint /.true./
69 double precision rgymin,rmsmin,rgymax,rmsmax
70 double precision sumW(0:NGridT,Max_Parm),sumE(0:NGridT,Max_Parm),
71 & sumEsq(0:NGridT,Max_Parm),sumQ(MaxQ1,0:NGridT,Max_Parm),
72 & sumQsq(MaxQ1,0:NGridT,Max_Parm),sumEQ(MaxQ1,0:NGridT,Max_Parm),
73 & sumEprim(0:NGridT,Max_Parm),sumEbis(0:NGridT,Max_Parm),betaT,
75 double precision fi(MaxR,maxT_h,Max_Parm),
76 & fi_min(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),
80 & potEmin_all(maxT_h,Max_Parm),potEmin,potEmin_min,ent,
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/,
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,
88 & ehomology_constr,edfadis,edfator,edfanei,edfabet
91 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
110 potEmin_all(j,i)=1.0d10
125 if (q(nQ+1,i).lt.rmsmin) rmsmin=q(nQ+1,i)
126 if (q(nQ+1,i).gt.rmsmax) rmsmax=q(nQ+1,i)
127 if (q(nQ+2,i).lt.rgymin) rgymin=q(nQ+2,i)
128 if (q(nQ+2,i).gt.rgymax) rgymax=q(nQ+2,i)
131 ind=(q(j,i)-dmin+1.0d-8)/delta
133 ind_point(i)=ind_point(i)+ind
135 ind_point(i)=ind_point(i)+nbin1**(j-1)*ind
137 if (ind_point(i).lt.0 .or. ind_point(i).gt.MaxHdim) then
138 write (iout,*) "Error - index exceeds range for point",i,
139 & " q=",q(j,i)," ind",ind_point(i)
141 write (iout,*) "Processor",me1
143 call MPI_Abort(MPI_COMM_WORLD, Ierror, Errcode )
148 if (ind_point(i).gt.tmax) tmax=ind_point(i)
149 htot(ind_point(i))=htot(ind_point(i))+1
151 write (iout,*) "i",i,"q",(q(j,i),j=1,nQ)," ind",ind_point(i),
152 & " htot",htot(ind_point(i))
159 write (iout,'(a)') "Numbers of counts in Q bins"
161 if (htot(t).gt.0) then
162 write (iout,'(i15,$)') t
165 jj = mod(liczba,nbin1)
167 write (iout,'(i5,$)') jj
169 write (iout,'(i8)') htot(t)
173 write (iout,'(a,i3)') "Number of data points for parameter set",
175 write (iout,'(i7,$)') ((snk(m,ib,iparm,islice),m=1,nr(ib,iparm)),
177 write (iout,'(i8)') stot(islice)
183 call MPI_AllReduce(tmax,tmax_t,1,MPI_INTEGER,MPI_MAX,
186 call MPI_AllReduce(rmsmin,rmsmin_t,1,MPI_DOUBLE_PRECISION,
187 & MPI_MIN,WHAM_COMM,IERROR)
188 call MPI_AllReduce(rmsmax,rmsmax_t,1,MPI_DOUBLE_PRECISION,
189 & MPI_MAX,WHAM_COMM,IERROR)
190 call MPI_AllReduce(rgymin,rgymin_t,1,MPI_DOUBLE_PRECISION,
191 & MPI_MIN,WHAM_COMM,IERROR)
192 call MPI_AllReduce(rgymax,rgymax_t,1,MPI_DOUBLE_PRECISION,
193 & MPI_MAX,WHAM_COMM,IERROR)
199 rmsmin=deltrms*dint(rmsmin/deltrms)
200 rmsmax=deltrms*dint(rmsmax/deltrms)
201 rgymin=deltrms*dint(rgymin/deltrgy)
202 rgymax=deltrms*dint(rgymax/deltrgy)
203 nbin_rms=(rmsmax-rmsmin)/deltrms
204 nbin_rgy=(rgymax-rgymin)/deltrgy
205 write (iout,*) "rmsmin",rmsmin," rmsmax",rmsmax," rgymin",rgymin,
206 & " rgymax",rgymax," nbin_rms",nbin_rms," nbin_rgy",nbin_rgy
213 write (iout,*) "nFi",nFi
214 ! Compute the Boltzmann factor corresponing to restrain potentials in different
221 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
224 write (iout,'(2i5,22f8.2)') i,iparm,
225 & (enetb(k,i,iparm),k=1,22)
227 call restore_parm(iparm)
229 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
230 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
231 & wtor_d,wsccor,wbond
234 if (rescale_mode.eq.1) then
235 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
242 fT(l)=kfacl/(kfacl-1.0d0+quotl)
245 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
246 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
248 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
252 else if (rescale_mode.eq.2) then
253 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
257 fT(l)=1.12692801104297249644d0/
258 & dlog(dexp(quotl)+dexp(-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 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
269 else if (rescale_mode.eq.0) then
274 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
279 evdw=enetb(1,i,iparm)
280 evdw_t=enetb(21,i,iparm)
282 evdw2_14=enetb(17,i,iparm)
283 evdw2=enetb(2,i,iparm)+evdw2_14
285 evdw2=enetb(2,i,iparm)
290 evdw1=enetb(16,i,iparm)
295 ecorr=enetb(4,i,iparm)
296 ecorr5=enetb(5,i,iparm)
297 ecorr6=enetb(6,i,iparm)
298 eel_loc=enetb(7,i,iparm)
299 eello_turn3=enetb(8,i,iparm)
300 eello_turn4=enetb(9,i,iparm)
301 eturn6=enetb(10,i,iparm)
302 ebe=enetb(11,i,iparm)
303 escloc=enetb(12,i,iparm)
304 etors=enetb(13,i,iparm)
305 etors_d=enetb(14,i,iparm)
306 ehpb=enetb(15,i,iparm)
307 estr=enetb(18,i,iparm)
308 esccor=enetb(19,i,iparm)
309 edihcnstr=enetb(20,i,iparm)
310 ehomology_constr=enetb(22,i,iparm)
311 edfadis=enetb(23,i,iparm)
312 edfator=enetb(24,i,iparm)
313 edfanei=enetb(25,i,iparm)
314 edfabet=enetb(26,i,iparm)
316 write (iout,'(3i5,6f5.2,16f12.3)') i,ib,iparm,(ft(l),l=1,6),
317 & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
318 & etors,etors_d,eello_turn3,eello_turn4,esccor,
319 & ehomology_constr,edfadis,edfator,edfanei,edfabet
323 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
325 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
326 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
327 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
328 & +ft(2)*wturn3*eello_turn3
329 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
330 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
331 & +wbond*estr+ehomology_constr+wdfa_dist*edfadis
332 & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
334 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
335 & +ft(1)*welec*(ees+evdw1)
336 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
337 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
338 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
339 & +ft(2)*wturn3*eello_turn3
340 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
341 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
342 & +wbond*estr+ehomology_constr+wdfa_dist*edfadis
343 & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
346 write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3),
350 if (iparm.eq.1 .and. ib.eq.1) then
351 write (iout,*)"Conformation",i
354 energia(k)=enetb(k,i,iparm)
356 call enerprint(energia(0),fT)
363 Econstr=Econstr+Kh(j,kk,ib,iparm)
364 & *(dd-q0(j,kk,ib,iparm))**2
367 & -beta_h(ib,iparm)*(etot+Econstr)
369 write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
370 & etot,v(i,kk,ib,iparm)
376 ! Simple iteration to calculate free energies corresponding to all simulation
380 ! Compute new free-energy values corresponding to the righ-hand side of the
381 ! equation and their derivatives.
382 write (iout,*) "------------------------fi"
393 vf=v(t,l,k,i)+f(l,k,i)
394 if (vf.gt.vmax) vmax=vf
402 aux=f(l,k,i)+v(t,l,k,i)-vmax
404 & denom=denom+snk(l,k,i,islice)*dexp(aux)
408 entfac(t)=-dlog(denom)-vmax
409 if (entfac(t).lt.entfac_min) entfac_min=entfac(t)
411 write (iout,*) t,"vmax",vmax," denom",denom,"entfac",entfac(t)
415 c write (iout,*) "entfac_min before AllReduce",entfac_min
416 c call MPI_AllReduce(entfac_min,entfac_min_t,1,
417 c & MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR)
418 c entfac_min=entfac_min_t
419 c write (iout,*) "entfac_min after AllReduce",entfac_min
423 c entfac(t)=entfac(t)-entfac_min
426 c do t=1,ntot(islice)
427 c entfac(t)=entfac(t)-entfac_min
432 do ii=1,nR(iib,iparm)
434 fi_p_min(ii,iib,iparm)=-1.0d10
436 aux=v(t,ii,iib,iparm)+entfac(t)
437 if (aux.gt.fi_p_min(ii,iib,iparm))
438 & fi_p_min(ii,iib,iparm)=aux
442 aux=v(t,ii,iib,iparm)+entfac(t)
443 if (aux.gt.fi_min(ii,iib,iparm))
444 & fi_min(ii,iib,iparm)=aux
452 write (iout,*) "fi_min before AllReduce"
455 write (iout,*) (i,j,k,fi_p_min(k,j,i),k=1,nR(j,i))
459 call MPI_AllReduce(fi_p_min,fi_min,MaxR*MaxT_h*nParmSet,
460 & MPI_DOUBLE_PRECISION,MPI_MAX,WHAM_COMM,IERROR)
462 write (iout,*) "fi_min after AllReduce"
465 write (iout,*) (i,j,k,fi_min(k,j,i),k=1,nR(j,i))
472 do ii=1,nR(iib,iparm)
474 fi_p(ii,iib,iparm)=0.0d0
476 fi_p(ii,iib,iparm)=fi_p(ii,iib,iparm)
477 & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
479 write (iout,'(4i5,4e15.5)') t,ii,iib,iparm,
480 & v(t,ii,iib,iparm),entfac(t),fi_min(ii,iib,iparm),
485 fi(ii,iib,iparm)=0.0d0
487 fi(ii,iib,iparm)=fi(ii,iib,iparm)
488 & +dexp(v(t,ii,iib,iparm)+entfac(t)-fi_min(ii,iib,iparm))
497 write (iout,*) "fi before MPI_Reduce me",me,' master',master
500 write (iout,*) "iparm",iparm," ib",ib
501 write (iout,*) "beta=",beta_h(ib,iparm)
502 write (iout,'(8e15.5)') (fi_p(i,ib,iparm),i=1,nR(ib,iparm))
507 write (iout,*) "REDUCE size",maxR,MaxT_h,nParmSet,
508 & maxR*MaxT_h*nParmSet
509 write (iout,*) "MPI_COMM_WORLD",MPI_COMM_WORLD,
510 & " WHAM_COMM",WHAM_COMM
512 call MPI_Reduce(fi_p(1,1,1),fi(1,1,1),maxR*MaxT_h*nParmSet,
513 & MPI_DOUBLE_PRECISION,
514 & MPI_SUM,Master,WHAM_COMM,IERROR)
516 write (iout,*) "fi after MPI_Reduce nparmset",nparmset
518 write (iout,*) "iparm",iparm
520 write (iout,*) "beta=",beta_h(ib,iparm)
521 write (iout,'(8e15.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
525 if (me1.eq.Master) then
531 fi(i,ib,iparm)=-dlog(fi(i,ib,iparm))-fi_min(i,ib,iparm)
532 avefi=avefi+fi(i,ib,iparm)
538 write (iout,*) "Parameter set",iparm
540 write (iout,*) "beta=",beta_h(ib,iparm)
542 fi(i,ib,iparm)=fi(i,ib,iparm)-avefi
544 write (iout,'(8f10.5)') (fi(i,ib,iparm),i=1,nR(ib,iparm))
545 write (iout,'(8f10.5)') (f(i,ib,iparm),i=1,nR(ib,iparm))
549 ! Compute the norm of free-energy increments.
554 finorm=finorm+dabs(fi(i,ib,iparm)-f(i,ib,iparm))
555 f(i,ib,iparm)=fi(i,ib,iparm)
560 write (iout,*) 'Iteration',iter,' finorm',finorm
564 call MPI_Bcast(f(1,1,1),MaxR*MaxT_h*nParmSet,
565 & MPI_DOUBLE_PRECISION,Master,
567 call MPI_Bcast(finorm,1,MPI_DOUBLE_PRECISION,Master,
570 ! Exit, if the increment norm is smaller than pre-assigned tolerance.
571 if (finorm.lt.fimin) then
572 write (iout,*) 'Iteration converged'
579 ! Now, put together the histograms from all simulations, in order to get the
580 ! unbiased total histogram.
582 C Determine the minimum free energies
588 c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
591 write (iout,'(2i5,21f8.2)') i,iparm,
592 & (enetb(k,i,iparm),k=1,22)
594 call restore_parm(iparm)
596 write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
597 & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
598 & wtor_d,wsccor,wbond
601 if (rescale_mode.eq.1) then
602 quot=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
609 fT(l)=kfacl/(kfacl-1.0d0+quotl)
612 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
613 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
615 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
619 else if (rescale_mode.eq.2) then
620 quot=1.0d0/(T0*beta_h(ib,iparm)*1.987D-3)
624 fT(l)=1.12692801104297249644d0/
625 & dlog(dexp(quotl)+dexp(-quotl))
628 tt = 1.0d0/(beta_h(ib,iparm)*1.987D-3)
629 ft(6)=(320.0d0+80.0d0*dtanh((tt-320.0d0)/80.0d0))/320.0d0
631 ft(6)=1.0d0/(beta_h(ib,iparm)*1.987D-3*T0)
635 c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
636 else if (rescale_mode.eq.0) then
641 write (iout,*) "Error in WHAM_CALC: wrong RESCALE_MODE",
646 evdw=enetb(1,i,iparm)
647 evdw_t=enetb(21,i,iparm)
649 evdw2_14=enetb(17,i,iparm)
650 evdw2=enetb(2,i,iparm)+evdw2_14
652 evdw2=enetb(2,i,iparm)
657 evdw1=enetb(16,i,iparm)
662 ecorr=enetb(4,i,iparm)
663 ecorr5=enetb(5,i,iparm)
664 ecorr6=enetb(6,i,iparm)
665 eel_loc=enetb(7,i,iparm)
666 eello_turn3=enetb(8,i,iparm)
667 eello_turn4=enetb(9,i,iparm)
668 eturn6=enetb(10,i,iparm)
669 ebe=enetb(11,i,iparm)
670 escloc=enetb(12,i,iparm)
671 etors=enetb(13,i,iparm)
672 etors_d=enetb(14,i,iparm)
673 ehpb=enetb(15,i,iparm)
674 estr=enetb(18,i,iparm)
675 esccor=enetb(19,i,iparm)
676 edihcnstr=enetb(20,i,iparm)
677 ehomology_constr=enetb(22,i,iparm)
678 edfadis=enetb(23,i,iparm)
679 edfator=enetb(24,i,iparm)
680 edfanei=enetb(25,i,iparm)
681 edfabet=enetb(26,i,iparm)
683 write (iout,'(3i5,6f5.2,17f12.3)') i,ib,iparm,(ft(l),l=1,6),
684 & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
685 & etors,etors_d,eello_turn3,eello_turn4,esccor,edihcnstr,
686 & ehomology_constr+wdfa_dist*edfadis+wdfa_tor*edfator+
687 & wdfa_nei*edfanei+wdfa_beta*edfabet
691 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
693 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
694 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
695 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
696 & +ft(2)*wturn3*eello_turn3
697 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
698 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
699 & +wbond*estr+ehomology_constr+wdfa_dist*edfadis
700 & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
702 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
703 & +ft(1)*welec*(ees+evdw1)
704 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
705 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
706 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
707 & +ft(2)*wturn3*eello_turn3
708 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
709 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
710 & +wbond*estr+ehomology_constr+wdfa_dist*edfadis
711 & +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
714 write (iout,*) "i",i," ib",ib,
715 & " temp",1.0d0/(1.987d-3*beta_h(ib,iparm))," etot",etot,
716 & " entfac",entfac(i)," ecorr",etot-entfac(i)/beta_h(ib,iparm)
717 etot=etot-entfac(i)/beta_h(ib,iparm)
719 if(etot.lt.potEmin_all(ib,iparm)) potEmin_all(ib,iparm)=etot
721 write (iout,*) "efree",etot," potEmin",potEmin_all(ib,iparm)
727 write (iout,*) "The potEmin array before reduction"
729 write (iout,*) "Parameter set",i
731 write (iout,*) j,PotEmin_all(j,i)
734 write (iout,*) "potEmin_min",potEmin_min
737 C Determine the minimum energes for all parameter sets and temperatures
738 call MPI_AllReduce(potEmin_all(1,1),potEmin_t_all(1,1),
739 & maxT_h*nParmSet,MPI_DOUBLE_PRECISION,MPI_MIN,WHAM_COMM,IERROR)
742 potEmin_all(j,i)=potEmin_t_all(j,i)
746 potEmin_min=potEmin_all(1,1)
749 if (potEmin_all(j,i).lt.potEmin_min)
750 & potEmin_min=potEmin_all(j,i)
754 write (iout,*) "The potEmin array"
756 write (iout,*) "Parameter set",i
758 write (iout,*) j,PotEmin_all(j,i)
761 write (iout,*) "potEmin_min",potEmin_min
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 call restore_parm(iparm)
904 evdw=enetb(21,t,iparm)
905 evdw_t=enetb(1,t,iparm)
907 evdw2_14=enetb(17,t,iparm)
908 evdw2=enetb(2,t,iparm)+evdw2_14
910 evdw2=enetb(2,t,iparm)
915 evdw1=enetb(16,t,iparm)
920 ecorr=enetb(4,t,iparm)
921 ecorr5=enetb(5,t,iparm)
922 ecorr6=enetb(6,t,iparm)
923 eel_loc=enetb(7,t,iparm)
924 eello_turn3=enetb(8,t,iparm)
925 eello_turn4=enetb(9,t,iparm)
926 eturn6=enetb(10,t,iparm)
927 ebe=enetb(11,t,iparm)
928 escloc=enetb(12,t,iparm)
929 etors=enetb(13,t,iparm)
930 etors_d=enetb(14,t,iparm)
931 ehpb=enetb(15,t,iparm)
932 estr=enetb(18,t,iparm)
933 esccor=enetb(19,t,iparm)
934 edihcnstr=enetb(20,t,iparm)
935 ehomology_constr=enetb(22,t,iparm)
936 edfadis=enetb(23,t,iparm)
937 edfator=enetb(24,t,iparm)
938 edfanei=enetb(25,t,iparm)
939 edfabet=enetb(26,t,iparm)
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 c write(iout,*) "first",temper,potEmin
1023 else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
1024 potEmin=potEmin_all(nT_h(iparm),iparm)
1025 c write (iout,*) "last",temper,potEmin
1027 do l=1,nT_h(iparm)-1
1028 if (betaT.le.beta_h(l,iparm) .and.
1029 & betaT.gt.beta_h(l+1,iparm)) then
1030 potEmin=potEmin_all(l,iparm)
1031 c write (iout,*) "l",l,
1032 c & betaT,1.0d0/(1.987D-3*beta_h(l,iparm)),
1033 c & 1.0d0/(1.987D-3*beta_h(l+1,iparm)),temper,potEmin
1038 c write (iout,*) ib," PotEmin",potEmin
1040 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees
1042 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1043 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1044 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1045 & +ft(2)*wturn3*eello_turn3
1046 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
1047 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1048 & +wbond*estr+ehomology_constr
1049 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees
1050 & +ftprim(1)*wtor*etors+
1051 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1052 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1053 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1054 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1055 & ftprim(1)*wsccor*esccor
1056 ebis=ftbis(1)*welec*ees+ftbis(1)*wtor*etors+
1057 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1058 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1059 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1060 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1061 & ftbis(1)*wsccor*esccor
1063 etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
1064 & +ft(1)*welec*(ees+evdw1)
1065 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
1066 & +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
1067 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
1068 & +ft(2)*wturn3*eello_turn3
1069 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
1070 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
1071 & +wbond*estr+ehomology_constr
1072 eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1)
1073 & +ftprim(1)*wtor*etors+
1074 & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+
1075 & ftprim(5)*wcorr6*ecorr6+ftprim(3)*wturn4*eello_turn4+
1076 & ftprim(2)*wturn3*eello_turn3+ftprim(5)*wturn6*eturn6+
1077 & ftprim(2)*wel_loc*eel_loc+ftprim(2)*wtor_d*etors_d+
1078 & ftprim(1)*wsccor*esccor
1079 ebis=ftbis(1)*welec*(ees+evdw1)+ftbis(1)*wtor*etors+
1080 & ftbis(3)*wcorr*ecorr+ftbis(4)*wcorr5*ecorr5+
1081 & ftbis(5)*wcorr6*ecorr6+ftbis(3)*wturn4*eello_turn4+
1082 & ftbis(2)*wturn3*eello_turn3+ftbis(5)*wturn6*eturn6+
1083 & ftbis(2)*wel_loc*eel_loc+ftbis(2)*wtor_d*etors_d+
1084 & ftprim(1)*wsccor*esccor
1086 weight=dexp(-betaT*(etot-potEmin)+entfac(t))
1088 write (iout,'(3i5,6f5.2,17f12.3)') i,ib,iparm,(ft(l),l=1,6),
1089 & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc,
1090 & etors,etors_d,eello_turn3,eello_turn4,esccor,edihcnstr,
1091 & ehomology_constr+wdfa_dist*edfadis+wdfa_tor*edfator+
1092 & wdfa_nei*edfanei+wdfa_beta*edfabet
1093 write (iout,*) "iparm",iparm," t",t," temper",temper,
1094 & " etot",etot," entfac",entfac(t),
1095 & " efree",etot-entfac(t)/betaT," potEmin",potEmin,
1096 & " boltz",-betaT*(etot-potEmin)+entfac(t),
1097 & " weight",weight," ebis",ebis
1099 etot=etot-temper*eprim
1101 sumW_p(k,iparm)=sumW_p(k,iparm)+weight
1102 sumE_p(k,iparm)=sumE_p(k,iparm)+etot*weight
1103 sumEbis_p(k,iparm)=sumEbis_p(k,iparm)+ebis*weight
1104 sumEsq_p(k,iparm)=sumEsq_p(k,iparm)+etot**2*weight
1106 sumQ_p(j,k,iparm)=sumQ_p(j,k,iparm)+q(j,t)*weight
1107 sumQsq_p(j,k,iparm)=sumQsq_p(j,k,iparm)+q(j,t)**2*weight
1108 sumEQ_p(j,k,iparm)=sumEQ_p(j,k,iparm)
1109 & +etot*q(j,t)*weight
1112 sumW(k,iparm)=sumW(k,iparm)+weight
1113 sumE(k,iparm)=sumE(k,iparm)+etot*weight
1114 sumEbis(k,iparm)=sumEbis(k,iparm)+ebis*weight
1115 sumEsq(k,iparm)=sumEsq(k,iparm)+etot**2*weight
1117 sumQ(j,k,iparm)=sumQ(j,k,iparm)+q(j,t)*weight
1118 sumQsq(j,k,iparm)=sumQsq(j,k,iparm)+q(j,t)**2*weight
1119 sumEQ(j,k,iparm)=sumEQ(j,k,iparm)
1120 & +etot*q(j,t)*weight
1124 indE = aint(potE(t,iparm)-aint(potEmin))
1125 if (indE.ge.0 .and. indE.le.maxinde) then
1126 if (indE.gt.upindE_p) upindE_p=indE
1127 histE_p(indE)=histE_p(indE)+dexp(-entfac(t))
1131 potEmin=potEmin_all(ib,iparm)
1132 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1133 hfin_p(ind,ib)=hfin_p(ind,ib)+
1134 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1136 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
1137 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
1138 hrmsrgy_p(indrgy,indrms,ib)=
1139 & hrmsrgy_p(indrgy,indrms,ib)+expfac
1144 potEmin=potEmin_all(ib,iparm)
1145 expfac=dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1146 hfin(ind,ib)=hfin(ind,ib)+
1147 & dexp(-beta_h(ib,iparm)*(etot-potEmin)+entfac(t))
1149 indrgy=dint((q(nQ+2,t)-rgymin)/deltrgy)
1150 indrms=dint((q(nQ+1,t)-rmsmin)/deltrms)
1151 hrmsrgy(indrgy,indrms,ib)=
1152 & hrmsrgy(indrgy,indrms,ib)+expfac
1158 if (histout) call MPI_Reduce(hfin_p(0,ib),hfin(0,ib),nbin,
1159 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1161 call MPI_Reduce(hrmsrgy_p(0,0,ib),hrmsrgy(0,0,ib),
1162 & (MaxBinRgy+1)*(nbin_rms+1),MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1166 call MPI_Reduce(upindE_p,upindE,1,
1167 & MPI_INTEGER,MPI_MAX,Master,WHAM_COMM,IERROR)
1168 call MPI_Reduce(histE_p(0),histE(0),maxindE,
1169 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1171 if (me1.eq.master) then
1175 write (iout,'(6x,$)')
1176 write (iout,'(f20.2,$)') (1.0d0/(1.987D-3*beta_h(ib,iparm)),
1180 write (iout,'(/a)') 'Final histograms'
1182 if (nslice.eq.1) then
1183 if (separate_parset) then
1184 write(licz3,"(bz,i3.3)") myparm
1185 histname=prefix(:ilen(prefix))//'_par'//licz3//'.hist'
1187 histname=prefix(:ilen(prefix))//'.hist'
1190 if (separate_parset) then
1191 write(licz3,"(bz,i3.3)") myparm
1192 histname=prefix(:ilen(prefix))//'_par'//licz3//
1193 & '_slice_'//licz2//'.hist'
1195 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.hist'
1198 #if defined(AIX) || defined(PGI)
1199 open (ihist,file=histname,position='append')
1201 open (ihist,file=histname,access='append')
1209 sumH=sumH+hfin(t,ib)
1211 if (sumH.gt.0.0d0) then
1213 jj = mod(liczba,nbin1)
1215 write (iout,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1217 & write (ihist,'(f6.3,$)') dmin+(jj+0.5d0)*delta
1220 write (iout,'(e20.10,$)') hfin(t,ib)
1221 if (histfile) write (ihist,'(e20.10,$)') hfin(t,ib)
1223 write (iout,'(i5)') iparm
1224 if (histfile) write (ihist,'(i5)') iparm
1231 if (nslice.eq.1) then
1232 if (separate_parset) then
1233 write(licz3,"(bz,i3.3)") myparm
1234 histname=prefix(:ilen(prefix))//"_par"//licz3//'.ent'
1236 histname=prefix(:ilen(prefix))//'.ent'
1239 if (separate_parset) then
1240 write(licz3,"(bz,i3.3)") myparm
1241 histname=prefix(:ilen(prefix))//'par_'//licz3//
1242 & '_slice_'//licz2//'.ent'
1244 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.ent'
1247 #if defined(AIX) || defined(PGI)
1248 open (ihist,file=histname,position='append')
1250 open (ihist,file=histname,access='append')
1252 write (ihist,'(a)') "# Microcanonical entropy"
1254 write (ihist,'(f8.0,$)') dint(potEmin)+i
1255 if (histE(i).gt.0.0e0) then
1256 write (ihist,'(f15.5,$)') dlog(histE(i))
1258 write (ihist,'(f15.5,$)') 0.0d0
1264 write (iout,*) "Microcanonical entropy"
1266 write (iout,'(f8.0,$)') dint(potEmin)+i
1267 if (histE(i).gt.0.0e0) then
1268 write (iout,'(f15.5,$)') dlog(histE(i))
1270 write (iout,'(f15.5,$)') 0.0d0
1275 if (nslice.eq.1) then
1276 if (separate_parset) then
1277 write(licz3,"(bz,i3.3)") myparm
1278 histname=prefix(:ilen(prefix))//'_par'//licz3//'.rmsrgy'
1280 histname=prefix(:ilen(prefix))//'.rmsrgy'
1283 if (separate_parset) then
1284 write(licz3,"(bz,i3.3)") myparm
1285 histname=prefix(:ilen(prefix))//'_par'//licz3//
1286 & '_slice_'//licz2//'.rmsrgy'
1288 histname=prefix(:ilen(prefix))//'_slice_'//licz2//'.rmsrgy'
1291 #if defined(AIX) || defined(PGI)
1292 open (ihist,file=histname,position='append')
1294 open (ihist,file=histname,access='append')
1298 write(ihist,'(2f8.2,$)')
1299 & rgymin+deltrgy*j,rmsmin+deltrms*i
1301 if (hrmsrgy(j,i,ib).gt.0.0d0) then
1302 write(ihist,'(e14.5,$)')
1303 & -dlog(hrmsrgy(j,i,ib))/beta_h(ib,iparm)
1306 write(ihist,'(e14.5,$)') 1.0d6
1309 write (ihist,'(i2)') iparm
1317 call MPI_Reduce(hfin_ent_p(0),hfin_ent(0),nbin,
1318 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1319 call MPI_Reduce(sumW_p(0,1),sumW(0,1),(nGridT+1)*nParmSet,
1320 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1321 call MPI_Reduce(sumE_p(0,1),sumE(0,1),(nGridT+1)*nParmSet,
1322 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1323 call MPI_Reduce(sumEbis_p(0,1),sumEbis(0,1),(nGridT+1)*nParmSet,
1324 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1325 call MPI_Reduce(sumEsq_p(0,1),sumEsq(0,1),(nGridT+1)*nParmSet,
1326 & MPI_DOUBLE_PRECISION,MPI_SUM,Master,WHAM_COMM,IERROR)
1327 call MPI_Reduce(sumQ_p(1,0,1),sumQ(1,0,1),
1328 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1330 call MPI_Reduce(sumQsq_p(1,0,1),sumQsq(1,0,1),
1331 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1333 call MPI_Reduce(sumEQ_p(1,0,1),sumEQ(1,0,1),
1334 & MaxQ1*(nGridT+1)*nParmSet,MPI_DOUBLE_PRECISION,MPI_SUM,Master,
1336 if (me.eq.master) then
1338 write (iout,'(/a)') 'Thermal characteristics of folding'
1339 if (nslice.eq.1) then
1342 nazwa=prefix(:ilen(prefix))//"_slice_"//licz2
1345 if (nparmset.eq.1 .and. .not.separate_parset) then
1346 nazwa=nazwa(:iln)//".thermal"
1347 else if (nparmset.eq.1 .and. separate_parset) then
1348 write(licz3,"(bz,i3.3)") myparm
1349 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1352 if (nparmset.gt.1) then
1353 write(licz3,"(bz,i3.3)") iparm
1354 nazwa=nazwa(:iln)//"_par_"//licz3//".thermal"
1357 if (separate_parset) then
1358 write (iout,'(a,i3)') "Parameter set",myparm
1360 write (iout,'(a,i3)') "Parameter set",iparm
1363 betaT=1.0d0/(1.987D-3*(startGridT+i*delta_T))
1364 if (betaT.ge.beta_h(1,iparm)) then
1365 potEmin=potEmin_all(1,iparm)
1366 else if (betaT.lt.beta_h(nT_h(iparm),iparm)) then
1367 potEmin=potEmin_all(nT_h(iparm),iparm)
1369 do l=1,nT_h(iparm)-1
1370 if (betaT.le.beta_h(l,iparm) .and.
1371 & betaT.gt.beta_h(l+1,iparm)) then
1372 potEmin=potEmin_all(l,iparm)
1377 sumE(i,iparm)=sumE(i,iparm)/sumW(i,iparm)
1378 sumEbis(i,iparm)=(startGridT+i*delta_T)*sumEbis(i,iparm)/
1380 sumEsq(i,iparm)=(sumEsq(i,iparm)/sumW(i,iparm)
1381 & -sumE(i,iparm)**2)/(1.987D-3*(startGridT+i*delta_T)**2)
1383 sumQ(j,i,iparm)=sumQ(j,i,iparm)/sumW(i,iparm)
1384 sumQsq(j,i,iparm)=sumQsq(j,i,iparm)/sumW(i,iparm)
1385 & -sumQ(j,i,iparm)**2
1386 sumEQ(j,i,iparm)=sumEQ(j,i,iparm)/sumW(i,iparm)
1387 & -sumQ(j,i,iparm)*sumE(i,iparm)
1389 sumW(i,iparm)=-dlog(sumW(i,iparm))*(1.987D-3*
1390 & (startGridT+i*delta_T))+potEmin
1391 write (iout,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1392 & sumW(i,iparm),sumE(i,iparm)
1393 write (iout,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1394 write (iout,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1395 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1397 write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
1398 & sumW(i,iparm),sumE(i,iparm)
1399 write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
1400 write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
1401 & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
1408 if (hfin_ent(t).gt.0.0d0) then
1410 jj = mod(liczba,nbin1)
1411 write (iout,'(f6.3,e20.10," ent")') dmin+(jj+0.5d0)*delta,
1413 if (histfile) write (ihist,'(f6.3,e20.10," ent")')
1414 & dmin+(jj+0.5d0)*delta,
1418 if (histfile) close(ihist)
1422 ! Write data for zscore
1423 if (nslice.eq.1) then
1424 zscname=prefix(:ilen(prefix))//".zsc"
1426 zscname=prefix(:ilen(prefix))//"_slice_"//licz2//".zsc"
1428 #if defined(AIX) || defined(PGI)
1429 open (izsc,file=prefix(:ilen(prefix))//'.zsc',position='append')
1431 open (izsc,file=prefix(:ilen(prefix))//'.zsc',access='append')
1433 write (izsc,'("NQ=",i1," NPARM=",i1)') nQ,nParmSet
1435 write (izsc,'("NT=",i1)') nT_h(iparm)
1437 write (izsc,'("TEMP=",f6.1," NR=",i2," SNK=",$)')
1438 & 1.0d0/(beta_h(ib,iparm)*1.987D-3),nR(ib,iparm)
1439 jj = min0(nR(ib,iparm),7)
1440 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=1,jj)
1441 write (izsc,'(a1,$)') (" ",i=22+8*jj+1,79)
1442 write (izsc,'("&")')
1443 if (nR(ib,iparm).gt.7) then
1444 do ii=8,nR(ib,iparm),9
1445 jj = min0(nR(ib,iparm),ii+8)
1446 write (izsc,'(i8,$)') (snk(i,ib,iparm,islice),i=ii,jj)
1447 write (izsc,'(a1,$') (" ",i=(jj-ii+1)*8+1,79)
1448 write (izsc,'("&")')
1451 write (izsc,'("FI=",$)')
1452 jj=min0(nR(ib,iparm),7)
1453 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=1,jj)
1454 write (izsc,'(a1,$)') (" ",i=3+10*jj+1,79)
1455 write (izsc,'("&")')
1456 if (nR(ib,iparm).gt.7) then
1457 do ii=8,nR(ib,iparm),9
1458 jj = min0(nR(ib,iparm),ii+8)
1459 write (izsc,'(f10.5,$)') (fi(i,ib,iparm),i=ii,jj)
1460 if (jj.eq.nR(ib,iparm)) then
1463 write (izsc,'(a1,$)') (" ",i=10*(jj-ii+1)+1,79)
1464 write (izsc,'(t80,"&")')
1469 write (izsc,'("KH=",$)')
1470 write (izsc,'(f7.2,$)') (Kh(j,i,ib,iparm),j=1,nQ)
1471 write (izsc,'(" Q0=",$)')
1472 write (izsc,'(f7.5,$)') (q0(j,i,ib,iparm),j=1,nQ)