X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fio_config.F90;fp=source%2Funres%2Fio_config.F90;h=18a5422752ea2607b56ab674f6a61d222a96bc3c;hb=532215c67bc6381096ff9494a83f507c4d2474b9;hp=2906fb5bfaafd3f63bc51bc3f05b1b2c56a465f1;hpb=8c4ee607ccafc25047be8b46ad210803ee76830d;p=unres4.git

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 2906fb5..18a5422 100644
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -2679,7 +2679,7 @@
        (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), &           !6 w tej linii
        chis(i,j),chis(j,i)                                            !2 w tej linii
         endif
-!       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) 
+       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i), wqdip(1,i,j)
        END DO
       END DO
       do i=1,ntyp
@@ -3269,21 +3269,33 @@
             enddo
             ip(5)=0.2
 
-      do i=1,ntyp
-       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), &
-       (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),&
-       chiscat(i,j),chiscat(j,i), &
-       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), &
+       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
 !wdipcat = w1 , w2
-       rborncat(i,j),rborncat(j,i),(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)
+       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)
 !       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) 
        END DO
       END DO
@@ -3292,6 +3304,7 @@
         do j=1,ntyp_molec(5)
           epsij=epscat(i,j)
           rrij=sigmacat(i,j)
+          rrij=rrij**expon
           sigeps=dsign(1.0D0,epsij)
           epsij=dabs(epsij)
           aa_aq_cat(i,j)=epsij*rrij*rrij