correction in nucleic acid wham and in unres ions

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

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 052bde4..73c18ab 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -3258,6 +3258,7 @@
 ! 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))
@@ -3314,7 +3315,7 @@
 !       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), &
+       alphapolcat(i,j),alphapolcat2(j,i), &
        (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)
@@ -3373,28 +3374,28 @@
       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,*) 'chip1= ', chipp1cat(i,j)
+      write (iout,*) 'chip2= ', chipp2cat(i,j)
+      write (iout,*) 'alphasur1= ', alphasurcat(1,i,j)
+      write (iout,*) 'alphasur2= ', alphasurcat(2,i,j)
+      write (iout,*) 'alphasur3= ', alphasurcat(3,i,j)
+      write (iout,*) 'alphasur4= ', alphasurcat(4,i,j)
+      write (iout,*) 'sig1= ', sigmap1cat(i,j)
+      write (iout,*) 'sig2= ', sigmap2cat(i,j)
+      write (iout,*) 'chis1= ', chis1cat(i,j)
+      write (iout,*) 'chis1= ', chis2cat(i,j)
+      write (iout,*) 'nstatecat(i,j)= ', nstatecat(i,j)
+      write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,i,j)
+      write (iout,*) 'dhead= ', dheadcat(1,1,i,j)
+      write (iout,*) 'dhead2= ', dheadcat(1,2,i,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,*) 'epsin= ', epsintabcat(i,j), epsintabcat(j,i)
+      write (iout,*) 'alphapol1= ',  alphapolcat(i,j)
+      write (iout,*) 'alphapol2= ',  alphapolcat2(i,j)
       write (iout,*) 'w1= ', wqdipcat(1,i,j)
       write (iout,*) 'w2= ', wqdipcat(2,i,j)
-      write (iout,*) 'debaykapcat(i,j)= ',  debaykapcat(1,j)
+      write (iout,*) 'debaykapcat(i,j)= ',  debaykapcat(i,j)
       endif
 
       If ((i.eq.1).and.(j.eq.27)) then