-
Notifications
You must be signed in to change notification settings - Fork 0
/
freen.f95
2187 lines (1315 loc) · 47.3 KB
/
freen.f95
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
subroutine freen(x,neq)
!#######################################################################
! Calculates stuff
!#######################################################################
use parameters
use proteina
implicit none
integer,intent(in):: neq
real(8),intent(in):: x(neq)
integer:: ier
integer:: i,j,ii,iiaux,iaa
integer:: iz,jz,kz,ir,jr,hh,h,h_min,h_max,rr,r,r_min,r_max
integer:: rxmax,rxmin,rymin,rymax,hmin,hmax,ry
integer:: nc_pore,nc_mem,nc_tot,nc_sol,nc_surf
real(8):: epsi,bpsi,xsol,ysol,xH,xOH,xmin,xpls
real(8):: lnprz,prz,eDmup,fb_I,eDmui
real(8):: dpsiz_s,dpsiz_m,dpsir_s,dpsir_m
real(8):: constq
real(8):: dpsir2, dpsiz2
real(8):: xx,yy,rrr,faux,volir,voltot
real(8):: ph0,q,qpore,qpore2,qlip,qlip2,sumavnaa,sumavnaabulk,gamma
real(8):: Stf,Stp,bFcp,bFms,Ue,Ueb,FreeE,bFmup,bFmup2,bFmul2,bFchm,Ues
real(8):: Stfb,Stpb,bFcpb,bFmsb,bFmupb,bFmup2b,bFmul2b,bFbchm,Uesb
real(8):: bmuH,bmuOH,bmupls,bmumin
real(8):: bchi, total_volume
real(8):: q_sol,q_solRef,q_lip,q_lipRef
integer:: vrr
integer:: ir_max,iz_min,iz_max, iz_mxx, ir_mxx
real(8),allocatable,dimension(:,:),save:: psi,phiw,xtot,rhoq
real(8),allocatable,dimension(:),save:: fbaa,faa_tmp,confprz
real(8),allocatable,dimension(:),save:: psis1,xNs1,xIs1,f_Is1
real(8),allocatable,dimension(:),save:: psis2,xNs2,xIs2,f_Is2
real(8),allocatable,dimension(:,:,:),save:: avnaa,faa
real(8),allocatable,dimension(:,:),save:: lnrhop,rhop,umf,rhomin,rhopls,rhoH,rhoOH
logical:: loopout
character(6):: spH
character(2):: sj
!..........
if (.not.allocated(psi)) allocate(psi(dimr,dimz))
if (.not.allocated(phiw)) allocate(phiw(dimr,dimz))
if (.not.allocated(xtot)) allocate(xtot(dimr,dimz))
if (.not.allocated(rhoq)) allocate(rhoq(dimr,dimz))
if (.not.allocated(fbaa)) allocate(fbaa(ntyi))
if (.not.allocated(confprz)) allocate(confprz(ncfg))
if (.not.allocated(faa_tmp)) allocate(faa_tmp(ntyi))
if (.not.allocated(faa)) allocate(faa(ntyi,dimr,dimz))
if (.not.allocated(avnaa)) allocate(avnaa(1:ntyi,dimr,dimz))
if (.not.allocated(lnrhop)) allocate(lnrhop(dimr,dimz))
if (.not.allocated(rhop)) allocate(rhop(dimr,dimz))
if (.not.allocated(rhomin)) allocate(rhomin(dimr,dimz))
if (.not.allocated(rhopls)) allocate(rhopls(dimr,dimz))
if (.not.allocated(rhoH)) allocate(rhoH(dimr,dimz))
if (.not.allocated(rhoOH)) allocate(rhoOH(dimr,dimz))
if (.not.allocated(psis1)) allocate(psis1(iRpore+1:dimr))
if (.not.allocated(f_Is1)) allocate(f_Is1(iRpore+1:dimr)) !superficie de arriba
if (.not.allocated(xIs1)) allocate(xIs1(iRpore+1:dimr))
if (.not.allocated(xNs1)) allocate(xNs1(iRpore+1:dimr))
if (.not.allocated(psis2)) allocate(psis2(ihm2))
if (.not.allocated(f_Is2)) allocate(f_Is2(ihm2))
if (.not.allocated(xIs2)) allocate(xIs2(ihm2))
if (.not.allocated(xNs2)) allocate(xNs2(ihm2))
if (.not.allocated(umf)) allocate(umf(dimr,dimz))
write(*,*)
write(*,*)"...Process results here (replicate parts of fkfun subroutine)"
!..........
psi=0d0
phiw=0d0
xtot=0d0
rhoq=0d0
fbaa=0d0
faa_tmp=0d0
faa=0d0
avnaa=0d0
psis1=0d0
f_Is1=0d0
xIs1=0d0
xNs1=0d0
psis2=0d0
f_Is2=0
xIs2=0d0
xNs2=0d0
bchi=3d0
total_volume=0d0
!.......... Ionizable lipid
fb_I=1d0/(1d0+10d0**(pK_I-pH)) ! CAREFUL, THIS IS IN A DILUTE SOLUTION. Far from pore fbI depends on psis1(dimr)
!.......... Protein
do i=1,ntyi ! loop sobre tipos, numero de tipos de aac, excluyendo los descargados
fbaa(i)=1d0/(1d0+10.d0**(sign(1d0,zaa(i))*(pH-pKaa(i))))
enddo
do j=1,ntyi
total_volume=total_volume+dble(cnaa(j))*vaa(j)
enddo
eDmup=rhopbulk/xsolbulk**total_volume/dble(ncfg)
do j=1,ntyi
eDmup=eDmup*(1d0-fbaa(j))**cnaa(j) ! esto como estaba antes
enddo
bmuH=-dlog(xHbulk/vH/xsolbulk**vH) ! bmu^0_H
bmuOH=-dlog(xOHbulk/vOH/xsolbulk**vOH) ! bmu^0_OH
bmupls=-dlog(xplsbulk/vpls/xsolbulk**vpls) ! bmu+
bmumin=-dlog(xminbulk/vmin/xsolbulk**vmin) ! bmu-
!.................
nc_pore=ihm2*iRpore ! # volume cells inside pore
nc_mem=ihm2*dimr-nc_pore ! # volume cells inside membrane
nc_tot=dimr*dimz ! # of cells including membrane+solution
nc_sol=nc_tot-nc_mem ! # of solution cells
nc_surf=(dimr-iRpore)+ihm2 ! # of surface cells
! el vector x contiene las incognitas, al comienzo x contiene lo que viene del guess
! Inside Pore
do iz=1,ihm2 ! Inside pore. Asigna soluciones previas a cantidades fisicas
do ir=1,iRpore
ii=ir+iRpore*(iz-1) ! busco indice de la solucion
phiw(ir,iz)=x(ii) ! volume fraction del H2O en ese punto.
psi(ir,iz)=x(ii+nc_sol) ! Potencial electrostatico en unidades de kT*electro-charge
epsi=dexp(-psi(ir,iz)) ! exp de pot electrostatico en unidades de kT*electro-charge
faa_tmp=fbaa/(1d0-fbaa)*epsi**zaa ! auxiliar para grado de carga de aac en el punto f_tau(r,z) pag. 10 ! OJO operacion vetorial
faa(:,ir,iz)=faa_tmp(:)/(1d0+faa_tmp(:)) ! Despeja f_tau pag. 10
enddo
enddo
iiaux=iRpore*ihm2
do iz=ihm2+1,dimz ! Above pore en todas las direcciones = ariba de la membrana
do ir=1,dimr
jz=iz-ihm2
ii=ir+dimr*(jz-1)+iiaux ! busco indice de la solucion
phiw(ir,iz)=x(ii)
psi(ir,iz)=x(ii+nc_sol)
epsi=dexp(-psi(ir,iz))
faa_tmp=fbaa/(1d0-fbaa)*epsi**zaa
faa(:,ir,iz)=faa_tmp(:)/(1d0+faa_tmp(:))
enddo
enddo
do iz=1,ihm2 ! Inside membrane
do ir=iRpore+1,dimr
jr=ir-iRpore
ii=jr+(dimr-iRpore)*(iz-1)+2*nc_sol ! busco indice de la solucion
psi(ir,iz)=x(ii)
enddo
enddo
!celdas de superficie
ii=nc_sol+nc_tot
do ir=iRpore+1,dimr
ii=ii+1
xNs1(ir)=x(ii) ! Fraccion de area que ocupa el lipido neutro - equiva al volumen del agua en bulk
psis1(ir)=x(ii+nc_surf) ! superficie de arriba. Potencial en esa superficie
f_Is1(ir)=fb_I/(1d0-fb_I)*dexp(-psis1(ir)*z_I) ! grado de disociacion del lipido ionizable
f_Is1(ir)=f_Is1(ir)/(1d0+f_Is1(ir)) ! grado de disociacion del lipido ionizable
enddo
do ir=iRpore+1,dimr
faux=fb_I/(1d0-fb_I)
faux=(1d0+faux*dexp(-psis1(ir)*z_I))/(1d0+faux*dexp(-psis1(dimr)*z_I))
xIs1(ir)=xb_I*(xNs1(ir)/(1d0-xb_I))**(a_I/a_N)*faux
enddo
do iz=1,ihm2
ii=ii+1
xNs2(iz)=x(ii) ! fraccion de area del lipido neutro en la superficie 2 , pared del cilindro
psis2(iz)=x(ii+nc_surf)
f_Is2(iz)=fb_I/(1d0-fb_I)*dexp(-psis2(iz)*z_I)
f_Is2(iz)=f_Is2(iz)/(1d0+f_Is2(iz))
faux=fb_I/(1d0-fb_I)
faux=(1d0+faux*dexp(-psis2(iz)*z_I))/(1d0+faux*dexp(-psis1(dimr)*z_I))
xIs2(iz)=xb_I*(xNs2(iz)/(1d0-xb_I))**(a_I/a_N)*faux
enddo
!!!!!!!!!!!!
r_min=lbound(naarz,4)
r_max=ubound(naarz,4)
h_min=lbound(naarz,6)
h_max=ubound(naarz,6)
iz_min=-h_max+1
iz_max=dimz-h_min ! asummes h_min<0
ir_max=dimr-r_min ! asummes r_min<0
iz_mxx=ubound(naarz,5)
ir_mxx=ubound(naarz,3)
!.......... calculate monomers vol fract ...........
!.......... version 1
rhop=0d0
umf=0d0
rhomin=0d0
rhopls=0d0
rhoH=0d0
rhoOH=0d0
Stf=0d0
Stfb=0d0
Stp=0d0
Stpb=0d0
bFms=0d0
bFmsb=0d0
bFchm=0d0
bFbchm=0d0
sumavnaa=0d0
sumavnaabulk=0d0
bFmup=0d0
bFmupb=0d0
bFmup2=0d0
bFmup2b=0d0
bFmul2=0d0
bFmul2b=0d0
Ue=0d0
Ueb=0d0
Ues=0d0
Uesb=0d0
! Inside Pore
do iz=iz_min,ihm2 ! Inside pore
do ir=1,iRpore ! should modify if pore is thin and peptide long
if (iz>=1) then
epsi=dexp(-psi(ir,iz))
bpsi=psi(ir,iz)
xsol=phiw(ir,iz)
else
epsi=dexp(-psi(ir,-iz+1))
bpsi=psi(ir,-iz+1)
xsol=phiw(ir,-iz+1)
endif
ysol=xsol/xsolbulk
xH=xHbulk*ysol**vH*epsi**zH ! volume fraction H3O+ locales
xOH=xOHbulk*ysol**vOH*epsi**zOH ! volume fraction OH- locales
xmin=xminbulk*ysol**vmin*epsi**zmin ! volume fraction anion
xpls=xplsbulk*ysol**vpls*epsi**zpls
do i=1,ncfg ! protein
lnprz=0d0
prz=0d0
loopout=.false.
do h=h_min,h_max
do r=r_min,r_max ! Loop sobre x
rr=ir+r
if (rr<1) cycle
hh=iz+h
if (hh<1) then
hh=-hh+1 !uso de simetria en z
endif
if (hh<=ihm2.and.rr>iRpore) cycle
if (rr==iRpore .and. hh<ihm2+1) then
lnprz=lnprz+naarz(i,8,ir,r,iz,h)*bchi/dble(ntht)
else if (rr>iRpore .and. hh==ihm2+1) then
lnprz=lnprz+naarz(i,8,ir,r,iz,h)*bchi/dble(ntht)
endif
! sumo la contribucion de las cargas
! ahora todos son j
do j=1,ntyi
lnprz=lnprz+naarz(i,j,ir,r,iz,h)*dlog(phiw(rr,hh))*vaa(j)/dble(ntht)
lnprz=lnprz-naarz(i,j,ir,r,iz,h)*dlog(1d0-faa(j,rr,hh))/dble(ntht)
enddo
enddo
enddo
prz=dexp(lnprz)
if (iz>0) then
rhop(ir,iz)=rhop(ir,iz)+prz*eDmup
if (eDmup==0d0) then
Stp=Stp+0d0
else
Stp=Stp+prz*eDmup*(dlog(prz*eDmup*vsol)-1d0)*(2*ir-1)
endif
endif
do h=h_min,h_max
do r=r_min,r_max ! Loop sobre x
hh=iz+h
rr=ir+r
if (rr<1) cycle
vrr=2*(ir+r)-1
if (hh>=1) then
avnaa(:,rr,hh)=avnaa(:,rr,hh)+prz*int_naarz(i,:,ir,r,iz,h)/dble(ntht*nr_int**2)
endif
enddo
enddo
enddo ! Fin Loop sobre configuraciones
if (iz<1) cycle
xtot(ir,iz)=xH+xOH+xpls+xmin+xsol ! volume fraction de todo menos el peptido
! Densidad de carga de todo menos la contribucion del peptido
rhoq(ir,iz)=xH*zH/vH+xOH*zOH/vOH+xpls*zpls/vpls+xmin*zmin/vmin
rhomin(ir,iz)=xmin
rhopls(ir,iz)=xpls
rhoH(ir,iz)=xH
rhoOH(ir,iz)=xOH
Stf=Stf+xH/vH*(dlog(xH/vH)-1d0)*(2*ir-1)
Stf=Stf+xOH/vOH*(dlog(xOH/vOH)-1d0)*(2*ir-1)
Stf=Stf+xmin/vmin*(dlog(xmin/vmin)-1d0)*(2*ir-1)
Stf=Stf+xpls/vpls*(dlog(xpls/vpls)-1d0)*(2*ir-1)
Stf=Stf+xsol*(dlog(xsol)-1d0)*(2*ir-1)
bFchm=bFchm+xH/vH*bmuH*(2*ir-1)
bFchm=bFchm+xOH/vOH*bmuOH*(2*ir-1)
bFchm=bFchm+xpls/vpls*bmupls*(2*ir-1)
bFchm=bFchm+xmin/vmin*bmumin*(2*ir-1)
enddo ! Fin Loop sobre coordenada global (cm)
enddo ! Fin Loop sobre coordenada global (cm)
do iz=ihm2+1,iz_max ! Above pore
do ir=1,ir_max
if (iz>dimz) then
if (ir>dimr) then
epsi=dexp(-psi(dimr,dimz))
bpsi=psi(dimr,dimz)
xsol=phiw(dimr,dimz)
else
epsi=dexp(-psi(ir,dimz))
bpsi=psi(ir,dimz)
xsol=phiw(ir,dimz)
end if
else
if(ir>dimr)then
epsi=dexp(-psi(dimr,iz))
bpsi=psi(dimr,iz)
xsol=phiw(dimr,iz)
else
epsi=dexp(-psi(ir,iz))
bpsi=psi(ir,iz)
xsol=phiw(ir,iz)
endif
endif
ysol=xsol/xsolbulk
xH=xHbulk*ysol**vH*epsi**zH
xOH=xOHbulk*ysol**vOH*epsi**zOH
xmin=xminbulk*ysol**vmin*epsi**zmin
xpls=xplsbulk*ysol**vpls*epsi**zpls
do i=1,ncfg ! protein
lnprz=0d0
prz=0d0
do h=h_min,h_max
do r=r_min,r_max
rr=ir+r
if (rr<1) cycle
if (rr>dimr) rr=dimr
hh=iz+h
if (hh<1) hh=-hh+1
if (hh>dimz) hh=dimz
if (hh<=ihm2.and.rr>iRpore) cycle
jz=iz
jr=ir
if (iz>iz_mxx) jz=iz_mxx
if (ir>ir_mxx) jr=ir_mxx
if (rr==iRpore .and. hh<ihm2+1) then
lnprz=lnprz+naarz(i,8,jr,r,jz,h)*bchi/dble(ntht)
else if (rr>iRpore .and. hh==ihm2+1) then
lnprz=lnprz+naarz(i,8,jr,r,jz,h)*bchi/dble(ntht)
endif
do j=1,ntyi
lnprz=lnprz+naarz(i,j,jr,r,jz,h)*dlog(phiw(rr,hh))*vaa(j)/dble(ntht)
lnprz=lnprz-naarz(i,j,jr,r,jz,h)*dlog(1d0-faa(j,rr,hh))/dble(ntht)
enddo
enddo
enddo
prz=dexp(lnprz)
if (iz<=dimz .and. ir<=dimr) then
rhop(ir,iz)=rhop(ir,iz)+prz*eDmup
if (eDmup==0d0) then
Stp=Stp+0d0
else
Stp=Stp+prz*eDmup*(dlog(prz*eDmup*vsol)-1d0)*(2*ir-1)
endif
endif
do h=h_min,h_max
do r=r_min,r_max ! Loop sobre x
hh=iz+h
rr=ir+r
if (rr<1) cycle
vrr=2*(ir+r)-1
if (hh>=1.and.hh<=dimz.and.rr<=dimr) then
avnaa(:,rr,hh)=avnaa(:,rr,hh)+prz*int_naarz(i,:,jr,r,jz,h)/dble(ntht*nr_int**2)
endif
enddo
enddo
enddo
if (iz>dimz.or.ir>dimr) cycle
xtot(ir,iz)=xH+xOH+xpls+xmin+xsol
rhoq(ir,iz)=xH*zH/vH+xOH*zOH/vOH+xpls*zpls/vpls+xmin*zmin/vmin
rhomin(ir,iz)=xmin
rhopls(ir,iz)=xpls
rhoH(ir,iz)=xH
rhoOH(ir,iz)=xOH
Stf=Stf+xH/vH*(dlog(xH/vH)-1d0)*(2*ir-1)
Stf=Stf+xOH/vOH*(dlog(xOH/vOH)-1d0)*(2*ir-1)
Stf=Stf+xmin/vmin*(dlog(xmin/vmin)-1d0)*(2*ir-1)
Stf=Stf+xpls/vpls*(dlog(xpls/vpls)-1d0)*(2*ir-1)
Stf=Stf+xsol*(dlog(xsol)-1d0)*(2*ir-1)
bFchm=bFchm+xH/vH*bmuH*(2*ir-1)
bFchm=bFchm+xOH/vOH*bmuOH*(2*ir-1)
bFchm=bFchm+xpls/vpls*bmupls*(2*ir-1)
bFchm=bFchm+xmin/vmin*bmumin*(2*ir-1)
enddo
enddo
do j=1,ntyi
avnaa(j,:,:)=avnaa(j,:,:)*vaa(j)*eDmup*vsol
enddo
!!!--------------------------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do iz=1,ihm2 ! Inside Pore
do ir=1,iRpore
do j=1,ntyi
sumavnaa=sumavnaa+avnaa(rhoq_i(j),ir,iz)*faa(j,ir,iz)*dlog(faa(j,ir,iz))/vaa(rhoq_i(j))/vsol*(2*ir-1)
sumavnaa=sumavnaa+avnaa(rhoq_i(j),ir,iz)*(1-faa(j,ir,iz))*dlog(1-faa(j,ir,iz))/vaa(rhoq_i(j))/vsol*(2*ir-1)
if (sign(1d0,zaa(j))>0) then
bFmup=bFmup+avnaa(rhoq_i(j),ir,iz)*faa(j,ir,iz)*(dlog(10**(-pKaa(j))*Na*vsol)+bmuH)/vaa(rhoq_i(j))/vsol*(2*ir-1)
if (eDmup==0d0) then
bFmup2=bFmup2+0d0
else
bFmup2=bFmup2+rhop(ir,iz)*(-dlog(eDmup))*(2*ir-1)
endif
else
bFmup=bFmup+avnaa(rhoq_i(j),ir,iz)*(1-faa(j,ir,iz))*(dlog(10**(-pKaa(j))*Na*vsol)+bmuH)/vaa(rhoq_i(j))/vsol*(2*ir-1)
if (eDmup==0d0) then
bFmup2=bFmup2+0d0
else
bFmup2=bFmup2+rhop(ir,iz)*(-dlog(eDmup)+cnaa(j)*dlog((1-faa(j,ir,iz))/faa(j,ir,iz)))*(2*ir-1)
endif
endif
enddo
enddo
enddo
do iz=ihm2+1,dimz ! Above pore
do ir=1,dimr
do j=1,ntyi
sumavnaa=sumavnaa+avnaa(rhoq_i(j),ir,iz)*faa(j,ir,iz)*dlog(faa(j,ir,iz))/vaa(rhoq_i(j))/vsol*(2*ir-1)
sumavnaa=sumavnaa+avnaa(rhoq_i(j),ir,iz)*(1-faa(j,ir,iz))*dlog(1-faa(j,ir,iz))/vaa(rhoq_i(j))/vsol*(2*ir-1)
if (sign(1d0,zaa(j))>0) then
bFmup=bFmup+avnaa(rhoq_i(j),ir,iz)*faa(j,ir,iz)*(dlog(10**(-pKaa(j))*Na*vsol)+bmuH)/vaa(rhoq_i(j))/vsol*(2*ir-1)
if (eDmup==0d0) then
bFmup2=bFmup2+0d0
else
bFmup2=bFmup2+rhop(ir,iz)*(-dlog(eDmup))*(2*ir-1)
endif
else
bFmup=bFmup+avnaa(rhoq_i(j),ir,iz)*(1-faa(j,ir,iz))*(dlog(10**(-pKaa(j))*Na*vsol)+bmuH)/vaa(rhoq_i(j))/vsol*(2*ir-1)
if (eDmup==0d0) then
bFmup2=bFmup2+0d0
else
bFmup2=bFmup2+rhop(ir,iz)*(-dlog(eDmup)+cnaa(j)*dlog((1-faa(j,ir,iz))/faa(j,ir,iz)))*(2*ir-1)
endif
endif
enddo
enddo
enddo
eDmui=xb_I/((1-xb_I)*a_l)**a_I*(1-fb_I)
do ir=iRpore+1,dimr
bFms=bFms+xNs1(ir)/a_N/a_l*(dlog(xNs1(ir)/a_N)-1)*(2*ir-1)*pi*deltar**2
bFms=bFms+xIs1(ir)/a_I/a_l*((dlog(xIs1(ir)/a_I))-1)*(2*ir-1)*pi*deltar**2
bFms=bFms+xIs1(ir)/a_I/a_l*f_Is1(ir)*dlog(f_Is1(ir))*(2*ir-1)*pi*deltar**2
bFms=bFms+xIs1(ir)/a_I/a_l*(1-f_Is1(ir))*dlog(1-f_Is1(ir))*(2*ir-1)*pi*deltar**2
bFmul2=bFmul2+xIs1(ir)/a_I/a_l*(-dlog(eDmui*a_l)-bmuH-dlog(10**(-pK_I)*Na*vsol))*(2*ir-1)*pi*deltar**2
enddo
do iz=1,ihm2
bFms=bFms+xNs2(iz)/a_N/a_l*(dlog(xNs2(iz)/a_N)-1)*2*pi*iRpore*deltar*deltaz
bFms=bFms+xIs2(iz)/a_I/a_l*((dlog(xIs2(iz)/a_I))-1)*2*pi*iRpore*deltar*deltaz
bFms=bFms+xIs2(iz)/a_I/a_l*f_Is2(iz)*dlog(f_Is2(iz))*2*pi*iRpore*deltar*deltaz
bFms=bFms+xIs2(iz)/a_I/a_l*(1-f_Is2(iz))*dlog(1-f_Is2(iz))*2*pi*iRpore*deltar*deltaz
bFmul2=bFmul2+xIs2(iz)/a_I/a_l*(-dlog(eDmui*a_l)-bmuH-dlog(10**(-pK_I)*Na*vsol))*2*pi*iRpore*deltar*deltaz
enddo
do iz=1,ihm2 ! Inside Pore
do ir=1,iRpore
!!! Derivadas backward
kz=iz-1
if (iz==1) kz=iz
dpsiz2=psi(ir,iz)-psi(ir,kz)
dpsiz2=dpsiz2**2/deltaz**2
if (ir==1) then
dpsir2=psi(ir,iz)-psi(ir,iz)
dpsir2=dpsir2**2/deltar**2
else
dpsir2=psi(ir,iz)-psi(ir-1,iz)
dpsir2=dpsir2**2/deltar**2
endif
do j=1,ntyi
rhoq(ir,iz)=rhoq(ir,iz)+faa(j,ir,iz)*zaa(j)*avnaa(rhoq_i(j),ir,iz)/vaa(rhoq_i(j))
enddo
Ue=Ue+(rhoq(ir,iz)*psi(ir,iz)/vsol-0.5/4d0/pi/lb_w*(dpsiz2+dpsir2))*(2*ir-1)
enddo
enddo
do iz=ihm2+1,dimz ! Above pore
do ir=1,dimr
!!! Derivadas backward
kz=iz
if (iz==dimz) kz=dimz
dpsiz2=psi(ir,kz)-psi(ir,iz-1)
dpsiz2=dpsiz2**2/deltaz**2
if (iz==ihm2+1.and.ir>iRpore) then
dpsiz2=(psi(ir,iz)-psis1(ir))/deltaz
dpsiz2=dpsiz2**2
endif
if (ir==1) then
dpsir2=psi(ir,iz)-psi(ir,iz)
dpsir2=dpsir2**2/deltar**2
else
dpsir2=psi(ir,iz)-psi(ir-1,iz)
dpsir2=dpsir2**2/deltar**2
endif
do j=1,ntyi
rhoq(ir,iz)=rhoq(ir,iz)+faa(j,ir,iz)*zaa(j)*avnaa(rhoq_i(j),ir,iz)/vaa(rhoq_i(j))
enddo
Ue=Ue+(rhoq(ir,iz)*psi(ir,iz)/vsol-0.5/4d0/pi/lb_w*(dpsiz2+dpsir2))*(2*ir-1)
enddo
enddo
do iz=1,ihm2 ! Inside membrane
do ir=iRpore+1,dimr
!!! Derivadas backward
if (iz==1) then
dpsiz2=psi(ir,iz)-psi(ir,iz)
dpsiz2=dpsiz2**2/deltaz**2
else
dpsiz2=psi(ir,iz)-psi(ir,iz-1)
dpsiz2=dpsiz2**2/deltaz**2
endif
if (ir==iRpore+1) then
dpsir2=psi(ir,iz)-psis2(iz)
dpsir2=dpsir2**2/deltar**2
else
dpsir2=psi(ir,iz)-psi(ir-1,iz)
dpsir2=dpsir2**2/deltar**2
endif
Ue=Ue-0.5/4d0/pi/lb_m*(dpsiz2+dpsir2)*(2*ir-1)
enddo
enddo
do ir=iRpore+1,dimr ! Planar surface
Ues=Ues+xIs1(ir)/a_I/a_l*f_Is1(ir)*z_I*psis1(ir)*(2*ir-1)*pi*deltar**2
enddo
do iz=1,ihm2 ! Pore surface
Ues=Ues+xIs2(iz)/a_I/a_l*f_Is2(iz)*z_I*psis2(iz)*2*pi*iRpore*deltar*deltaz
enddo
!!!--------------------------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
write(spH,"(f6.3)")pH
if (pH<10d0.and.spH/="10.000") then
write(spH,"(f5.3)")pH
spH="0"//spH
endif
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
open(file="umf-"//spH//".dat",unit=33)
do ir=1,iRpore
do iz=1,dimz
write(33,*)(dble(iz)-0.5)*deltaz,-dlog(rhop(ir,iz)/rhopbulk)
enddo
write(33,*)
enddo
do ir=iRpore+1,dimr
do iz=ihm2+1,dimz
write(33,*)(dble(iz)-0.5)*deltaz,-dlog(rhop(ir,iz)/rhopbulk)
enddo
write(33,*)
enddo
close(33)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
open(file="rhop-"//spH//".dat",unit=34)
do ir=1,iRpore
do iz=1,dimz
write(34,*)(dble(iz)-0.5)*deltaz,rhop(ir,iz)
enddo
write(34,*)
enddo
do ir=iRpore+1,dimr
do iz=ihm2+1,dimz
write(34,*)(dble(iz)-0.5)*deltaz,rhop(ir,iz)
enddo
write(34,*)
enddo
close(34)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
open(file="rhomin-"//spH//".dat",unit=35)
do ir=1,iRpore
do iz=1,dimz
write(35,*)(dble(iz)-0.5)*deltaz,rhomin(ir,iz)/Na/vmin/vsol
enddo
write(35,*)
enddo
do ir=iRpore+1,dimr
do iz=ihm2+1,dimz
write(35,*)(dble(iz)-0.5)*deltaz,rhomin(ir,iz)/Na/vmin/vsol
enddo
write(35,*)
enddo
close(35)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
open(file="rhopls-"//spH//".dat",unit=36)
do ir=1,iRpore
do iz=1,dimz
write(36,*)(dble(iz)-0.5)*deltaz,rhopls(ir,iz)/Na/vpls/vsol
enddo
write(36,*)
enddo
do ir=iRpore+1,dimr
do iz=ihm2+1,dimz
write(36,*)(dble(iz)-0.5)*deltaz,rhopls(ir,iz)/Na/vpls/vsol
enddo
write(36,*)
enddo
close(36)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
open(file="rhoH-"//spH//".dat",unit=30)
do ir=1,iRpore
do iz=1,dimz
write(30,*)(dble(iz)-0.5)*deltaz,rhoH(ir,iz)/Na/vH/vsol
enddo
write(30,*)
enddo
do ir=iRpore+1,dimr
do iz=ihm2+1,dimz
write(30,*)(dble(iz)-0.5)*deltaz,rhoH(ir,iz)/Na/vH/vsol
enddo
write(30,*)
enddo
close(30)