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[unres4.git] / source / unres / io_config.F90

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 4d1d103..5efb730 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -880,7 +880,7 @@
              read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
              print *,msc(i,5),restok(i,5)
             enddo
-            ip(5)=0.2
+!            ip(5)=0.2
 !            isc(5)=0.2
             read (iion,*) ncatprotparm
             allocate(catprm(ncatprotparm,4))
@@ -3431,11 +3431,12 @@
       !HERE THE MASS of MARTINI
       write(*,*) "before MARTINI PARAM"
       do i=1,ntyp_molec(4)
-       msc(i,4)=0.0d0
-       mp(4)=72.0d0
+       msc(i,4)=72.0d0
+       mp(4)=0.0d0
        isc(i,4)=0.d0
       enddo
       ip(4)=0.0
+      msc(ntyp_molec(4)+1,4)=0.1d0
       !relative dielectric constant = 15 for implicit screening
       k_coulomb_lip=332.0d0/15.0d0
       !kbond = 1250 kJ/(mol*nm*2)
@@ -3513,25 +3514,25 @@
 
 ! Ions by Aga
 
-       allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp))
-       allocate(alphapolcat2(ntyp,ntyp))
-       allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
-       allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp))
-       allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp))
-       allocate(epsintabcat(ntyp,ntyp))
-       allocate(dtailcat(2,ntyp,ntyp))
-       allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp))
-       allocate(wqdipcat(2,ntyp,ntyp))
-       allocate(wstatecat(4,ntyp,ntyp))
-       allocate(dheadcat(2,2,ntyp,ntyp))
-       allocate(nstatecat(ntyp,ntyp))
-       allocate(debaykapcat(ntyp,ntyp))
-
-      if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
-      if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
+       allocate(alphapolcat(ntyp,-1:ntyp_molec(5)),epsheadcat(ntyp,-1:ntyp_molec(5)),sig0headcat(ntyp,-1:ntyp_molec(5)))
+       allocate(alphapolcat2(ntyp,-1:ntyp_molec(5)))
+       allocate(sigiso1cat(ntyp,-1:ntyp_molec(5)),rborn1cat(ntyp,-1:ntyp_molec(5)),rborn2cat(ntyp,-1:ntyp_molec(5)),sigmap1cat(ntyp,-1:ntyp_molec(5)))
+       allocate(sigmap2cat(ntyp,-1:ntyp_molec(5)),sigiso2cat(ntyp,-1:ntyp_molec(5)))
+       allocate(chis1cat(ntyp,-1:ntyp_molec(5)),chis2cat(ntyp,-1:ntyp_molec(5)),wquadcat(ntyp,-1:ntyp_molec(5)),chipp1cat(ntyp,-1:ntyp_molec(5)),chipp2cat(ntyp,-1:ntyp_molec(5)))
+       allocate(epsintabcat(ntyp,-1:ntyp_molec(5)))
+       allocate(dtailcat(2,ntyp,-1:ntyp_molec(5)))
+       allocate(alphasurcat(4,ntyp,-1:ntyp_molec(5)),alphisocat(4,ntyp,-1:ntyp_molec(5)))
+       allocate(wqdipcat(2,ntyp,-1:ntyp_molec(5)))
+       allocate(wstatecat(4,ntyp,-1:ntyp_molec(5)))
+       allocate(dheadcat(2,2,ntyp,-1:ntyp_molec(5)))
+       allocate(nstatecat(ntyp,-1:ntyp_molec(5)))
+       allocate(debaykapcat(ntyp,-1:ntyp_molec(5)))
+
+      if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,-1:ntyp1))
+      if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,-1:ntyp1))
 !      if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
-      if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp)
-      if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp)
+      if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,-1:ntyp1)) !(ntyp,ntyp)
+      if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,-1:ntyp1)) !(ntyp,ntyp)
 
 
             if (.not.allocated(ichargecat))&
@@ -3552,32 +3553,33 @@
              read(iion,*) msc(i,5),restok(i,5),ichargecat(i)
              print *,msc(i,5),restok(i,5)
             enddo
-            ip(5)=0.2
+           ! ip(5)=0.2
            ! mp(5)=0.2
              pstok(5)=3.0
 !DIR$ NOUNROLL 
-      do j=1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals
+      do j=-1,ntyp_molec(5)-1 ! this is without Zn will be modified for ALL tranistion metals
+       if (j.eq.0) cycle
        do i=1,ntyp
 !       do j=1,ntyp_molec(5)
 !        write (*,*) "Im in ALAB", i, " ", j
         read(iion,*) &
        epscat(i,j),sigmacat(i,j), &
 !       chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), &
-       chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), &
+       chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), & !6
 
-       (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
+       (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&!12
 !       chiscat(i,j),chiscat(j,i), &
        chis1cat(i,j),chis2cat(i,j), &
 
-       nstatecat(i,j),(wstatecat(k,i,j),k=1,4), &                           !5 w tej lini - 1 integer pierwszy
-       dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&
+       nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !19                          !5 w tej lini - 1 integer pierwszy
+       dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),&!23
        dtailcat(1,i,j),dtailcat(2,i,j), &
-       epsheadcat(i,j),sig0headcat(i,j), &
+       epsheadcat(i,j),sig0headcat(i,j), &!27
 !wdipcat = w1 , w2
 !       rborncat(i,j),rborncat(j,i),&
        rborn1cat(i,j),rborn2cat(i,j),&
-       (wqdipcat(k,i,j),k=1,2), &
-       alphapolcat(i,j),alphapolcat2(j,i), &
+       (wqdipcat(k,i,j),k=1,2), &!31
+       alphapolcat(i,j),alphapolcat2(j,i), &!33
        (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
 
        if (chi1cat(i,j).gt.0.9) write (*,*) "WTF ANISO", i,j, chi1cat(i,j)
@@ -3615,9 +3617,11 @@
 
        END DO
       END DO
-      allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))
+      allocate(aa_aq_cat(-ntyp:ntyp,-1:ntyp_molec(5)),&
+               bb_aq_cat(-ntyp:ntyp,-1:ntyp_molec(5)))
       do i=1,ntyp
-        do j=1,ntyp_molec(5)
+        do j=-1,ntyp_molec(5)
+          if (j.eq.0) cycle
           epsij=epscat(i,j)
           rrij=sigmacat(i,j)
           rrij=rrij**expon