metal ions and protein interaction parameters - correction of reading

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index 55353dc..b0995af 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -407,9 +407,9 @@
 !        integer oldion
 
         real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
-           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborncat,&
-           sigmap1cat,sigmap2cat,chiscat,wquadcat,chippcat,&
-           epsintabcat,debaykapcat,chicat,sigmacat, nstatecat, epscat,&
+           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborn1cat,rborn2cat,&
+           sigmap1cat,sigmap2cat,chis1cat,chis2cat,wquadcat,chipp1cat,chipp2cat,&
+           epsintabcat,debaykapcat,chi1cat,chi2cat,sigmacat, nstatecat, epscat,&
            aa_aq_cat,bb_aq_cat
 
         real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 8f2be9f..103ec97 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -22896,9 +22896,9 @@
 !          alf2   = 0.0d0
 !          alf12  = 0.0d0
 !          a12sq = rborn(itypi,itypj) * rborn(itypj,itypi)
-          chi1 = chicat(itypi,itypj)
-          chis1 = chiscat(itypi,itypj)
-          chip1 = chippcat(itypi,itypj)
+          chi1 = chi1cat(itypi,itypj)
+          chis1 = chis1cat(itypi,itypj)
+          chip1 = chipp1cat(itypi,itypj)
 !          chi1=0.0d0
 !          chis1=0.0d0
 !          chip1=0.0d0
@@ -23252,9 +23252,9 @@
 !          alf2   = 0.0d0
 !          alf12  = 0.0d0
 !          a12sq = rborn(itypi,itypj) * rborn(itypj,itypi)
-          chi1 = chicat(itypi,itypj)
-          chis1 = chiscat(itypi,itypj)
-          chip1 = chippcat(itypi,itypj)
+          chi1 = chi1cat(itypi,itypj)
+          chis1 = chis1cat(itypi,itypj)
+          chip1 = chipp1cat(itypi,itypj)
 !          chi1=0.0d0
 !          chis1=0.0d0
 !          chip1=0.0d0
@@ -27941,10 +27941,10 @@
        BetaT = 1.0d0 / (298.0d0 * Rb)
 !c! Gay-berne var's
        sig0ij = sigmacat( itypi,itypj )
-       chi1   = chicat( itypi, itypj )
+       chi1   = chi1cat( itypi, itypj )
        chi2   = 0.0d0
        chi12  = 0.0d0
-       chip1  = chippcat( itypi, itypj )
+       chip1  = chipp1cat( itypi, itypj )
        chip2  = 0.0d0
        chip12 = 0.0d0
 !c! not used by momo potential, but needed by sc_angular which is shared
@@ -27959,14 +27959,14 @@
        d1 = dheadcat(1, 1, itypi, itypj)
        d2 = dheadcat(2, 1, itypi, itypj)
 !c! ai*aj from Fgb
-       a12sq = rborncat(itypi,itypj) * rborncat(itypj,itypi)
+       a12sq = rborn1cat(itypi,itypj) * rborn2cat(itypi,itypj)
 !c!       a12sq = a12sq * a12sq
 !c! charge of amino acid itypi is...
        Qi  = icharge(itypi)
        Qj  = ichargecat(itypj)
        Qij = Qi * Qj
 !c! chis1,2,12
-       chis1 = chiscat(itypi,itypj)
+       chis1 = chis1cat(itypi,itypj)
        chis2 = 0.0d0
        chis12 = 0.0d0
        sig1 = sigmap1cat(itypi,itypj)
@@ -28050,10 +28050,10 @@
        BetaT = 1.0d0 / (298.0d0 * Rb)
 !c! Gay-berne var's
        sig0ij = sigmacat( itypi,itypj )
-       chi1   = chicat( itypi, itypj )
+       chi1   = chi1cat( itypi, itypj )
        chi2   = 0.0d0
        chi12  = 0.0d0
-       chip1  = chippcat( itypi, itypj )
+       chip1  = chipp1cat( itypi, itypj )
        chip2  = 0.0d0
        chip12 = 0.0d0
 !c! not used by momo potential, but needed by sc_angular which is shared
@@ -28068,14 +28068,14 @@
        d1 = dheadcat(1, 1, itypi, itypj)
        d2 = dheadcat(2, 1, itypi, itypj)
 !c! ai*aj from Fgb
-       a12sq = rborncat(itypi,itypj) * rborncat(itypj,itypi)
+       a12sq = rborn1cat(itypi,itypj) * rborn2cat(itypi,itypj)
 !c!       a12sq = a12sq * a12sq
 !c! charge of amino acid itypi is...
        Qi  = 0
        Qj  = ichargecat(itypj)
 !       Qij = Qi * Qj
 !c! chis1,2,12
-       chis1 = chiscat(itypi,itypj)
+       chis1 = chis1cat(itypi,itypj)
        chis2 = 0.0d0
        chis12 = 0.0d0
        sig1 = sigmap1cat(itypi,itypj)

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 2906fb5..626d03f 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -3238,9 +3238,9 @@
 ! Ions by Aga
 
        allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp))
-       allocate(sigiso1cat(ntyp,ntyp),rborncat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
+       allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp))
        allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp))
-       allocate(chiscat(ntyp,ntyp),wquadcat(ntyp,ntyp),chippcat(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))
@@ -3252,7 +3252,11 @@
 
       if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1))
       if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1))
-      if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp)
+!      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)
+
+
       allocate (ichargecat(ntyp_molec(5)))
 ! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry
        if (oldion.eq.0) then
@@ -3273,18 +3277,56 @@
        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), &
+       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), &
+
        (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
-       chiscat(i,j),chiscat(j,i), &
+!       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),&
        dtailcat(1,i,j),dtailcat(2,i,j), &
        epsheadcat(i,j),sig0headcat(i,j), &
 !wdipcat = w1 , w2
-       rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2), &
+!       rborncat(i,j),rborncat(j,i),&
+       rborn1cat(i,j),rborn2cat(i,j),&
+       (wqdipcat(k,i,j),k=1,2), &
        alphapolcat(i,j),alphapolcat(j,i), &
        (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
 !       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) 
+!     if (i.eq.1) then
+!     write (iout,*) 'i= ', i, ' j= ', j
+!     write (iout,*) 'epsi0= ', epscat(1,j)
+!     write (iout,*) 'sigma0= ', sigmacat(1,j)
+!     write (iout,*) 'chi(i,j)= ', chicat(1,j)
+!     write (iout,*) 'chi(j,i)= ', chicat(j,1)
+!     write (iout,*) 'chip(i,j)= ', chippcat(1,j)
+!     write (iout,*) 'chip(j,i)= ', chippcat(j,1)
+!     write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+!     write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+!     write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+!     write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+!     write (iout,*) 'sig1= ', sigmap1cat(1,j)
+!     write (iout,*) 'chis(i,j)= ', chiscat(1,j)
+!     write (iout,*) 'chis(j,i)= ', chiscat(j,1)
+!     write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+!     write (iout,*) 'a1= ', rborncat(j,1)
+!     write (iout,*) 'a2= ', rborncat(1,j)
+!     write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+!     write (iout,*) 'alphapol1= ',  alphapolcat(1,j)
+!     write (iout,*) 'w1= ', wqdipcat(1,1,j)
+!     write (iout,*) 'w2= ', wqdipcat(2,1,j)
+!     endif
+
+!     
+!     If ((i.eq.1).and.(j.eq.27)) then
+!     write (iout,*) 'SEP'
+!     Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+!     Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+!     endif
+
        END DO
       END DO
       allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp))
@@ -3297,7 +3339,49 @@
           aa_aq_cat(i,j)=epsij*rrij*rrij
           bb_aq_cat(i,j)=-sigeps*epsij*rrij
          enddo
-       enddo 
+       enddo
+
+       do i=1,ntyp
+       do j=1,ntyp_molec(5)
+      if (i.eq.1) then
+      write (iout,*) 'i= ', i, ' j= ', j
+      write (iout,*) 'epsi0= ', epscat(i,j)
+      write (iout,*) 'sigma0= ', sigmacat(i,j)
+      write (iout,*) 'chi1= ', chi1cat(i,j)
+      write (iout,*) 'chi1= ', chi2cat(i,j)
+      write (iout,*) 'chip1= ', chipp1cat(1,j)
+      write (iout,*) 'chip2= ', chipp2cat(1,j)
+      write (iout,*) 'alphasur1= ', alphasurcat(1,1,j)
+      write (iout,*) 'alphasur2= ', alphasurcat(2,1,j)
+      write (iout,*) 'alphasur3= ', alphasurcat(3,1,j)
+      write (iout,*) 'alphasur4= ', alphasurcat(4,1,j)
+      write (iout,*) 'sig1= ', sigmap1cat(1,j)
+      write (iout,*) 'sig2= ', sigmap2cat(1,j)
+      write (iout,*) 'chis1= ', chis1cat(1,j)
+      write (iout,*) 'chis1= ', chis2cat(1,j)
+      write (iout,*) 'nstatecat(i,j)= ', nstatecat(1,j)
+      write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,1,j)
+      write (iout,*) 'dhead= ', dheadcat(1,1,1,j)
+      write (iout,*) 'dhead2= ', dheadcat(1,2,1,j)
+      write (iout,*) 'a1= ', rborn1cat(i,j)
+      write (iout,*) 'a2= ', rborn2cat(i,j)
+      write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1)
+      write (iout,*) 'alphapol1= ',  alphapolcat(1,j)
+      write (iout,*) 'alphapol2= ',  alphapolcat(j,1)
+      write (iout,*) 'w1= ', wqdipcat(1,1,j)
+      write (iout,*) 'w2= ', wqdipcat(2,1,j)
+      write (iout,*) 'debaykapcat(i,j)= ',  debaykapcat(1,j)
+      endif
+
+      If ((i.eq.1).and.(j.eq.27)) then
+      write (iout,*) 'SEP'
+      Write (iout,*) 'w1= ', wqdipcat(1,1,27)
+      Write (iout,*) 'w2= ', wqdipcat(2,1,27)
+      endif
+
+       enddo
+       enddo
+
       endif