From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Fri, 3 Jan 2020 18:16:11 +0000 (+0100)
Subject: Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=c6f305ff4a0b1fdc111572dc9692d866b9ffbb15;p=unres4.git

Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

Conflicts:
	source/unres/io_config.F90
---

c6f305ff4a0b1fdc111572dc9692d866b9ffbb15
diff --cc source/unres/io_config.F90
index 18a5422,626d03f..131c789
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@@ -3269,34 -3273,60 +3273,61 @@@
              enddo
              ip(5)=0.2
  
- !      do i=1,ntyp
 -      do i=1,ntyp
 -       do j=1,ntyp_molec(5)
++      do j=1,ntyp_molec(5)
++       do i=1,ntyp
 +!       do j=1,ntyp_molec(5)
  !        write (*,*) "Im in ALAB", i, " ", j
-        do i=1,1
-         do j=1,1
          read(iion,*) &
-        epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & ! tu jest 6
-        (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& !6
-        chiscat(i,j),chiscat(j,i), & ! 2 w tej lini
-        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),&! 4 w tej lini
-        dtailcat(1,i,j),dtailcat(2,i,j), & ! 2
-        epsheadcat(i,j),sig0headcat(i,j), & ! 2
+        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), &
+        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), & ! 4
-        alphapolcat(i,j),alphapolcat(j,i), & ! 2
-        (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) ! 8 
- !       print *,epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i)
- !       print *, (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j)
- !       print *, chiscat(i,j),chiscat(j,i)
- !       print *,nstatecat(i,j),(wstatecat(k,i,j),k=1,4)
- !       print *, dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j)
- !       print *, dtailcat(1,i,j),dtailcat(2,i,j)
- !       print *, epsheadcat(i,j),sig0headcat(i,j)
- !       print *, rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2)
- !       print *, alphapolcat(i,j),alphapolcat(j,i)
- !       print *, (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j)
+ !       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))