debug on for ions

diff --git a/PARAM/K_fin.parm b/PARAM/K_fin.parm
index dc12c5a..ee14efe 100644 (file)
--- a/PARAM/K_fin.parm
+++ b/PARAM/K_fin.parm
@@ -4,7 +4,7 @@
 39 39 1
 40 40 2
 35.5 35.5 -1
-3.13554E+00 3.04759E+00 7.77317E-01 0.00000E+00 9.79420E-01 0.00000E+00 8.64879E-01 5.67243E+00 2.54286E+00 5.18683E+00 4.95249E+00 0.00000E+00 -5.42119E-01 0.00000E+00 1 0 0 0 0 4.42698E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.99727E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 9.94337E+00 0.00000E+00 0.0
+3.13554E+00 3.04759E+00 7.77317E-01 0.00000E+00 9.79420E-01 0.00000E+00 8.64879E-01 5.67243E+00 2.54286E+00 5.18683E+00 4.95249E+00 0.00000E+00 -5.42119E-01 0.00000E+00 1 0 0 0 0 4.42698E-02 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 7.55619E-02 0 0 0 1.99727E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 9.94337E+00 
 3.64909E-02 4.67569E+00 5.86508E-01 0.00000E+00 -9.35835E-01 0.00000E+00 3.95581E+00 5.48123E+00 5.86862E+00 5.01210E+00 4.68730E+00 0.00000E+00 6.72458E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0
 1.01983E+00 3.13608E+00 7.08511E-01 0.00000E+00 9.71858E-01 0.00000E+00 2.13400E+00 5.77384E+00 4.37169E+00 4.83927E+00 4.77380E+00 0.00000E+00 3.65134E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0
 3.57187E-02 4.79341E+00 2.26193E-01 0.00000E+00 -2.25231E-01 0.00000E+00 5.23591E-01 3.50826E-01 1.55088E-01 5.64416E-02 4.05794E+00 0.00000E+00 2.82449E-01 0.00000E+00 1 0 0 0 0 0.00000E+00 0 0.00000E+00 0 0.00000E+00 0.00000E+00 0.00000E+00 0 1.00000E+00 1.00000E+00 0 0 0 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 0.00000E+00 0.0

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 8f2be9f..5df4a0a 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -27632,7 +27632,7 @@
 !c! ecl
        sparrow  = w1 * Qj * om1
        hawk     = w2 * Qj * Qj * (1.0d0 - sqom2)
-       print *,"CO?!.", w1,w2,Qj,om1
+!       print *,"CO?!.", w1,w2,Qj,om1
        ECL = sparrow / Rhead**2.0d0 &
            - hawk    / Rhead**4.0d0
 !c!-------------------------------------------------------------------

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 4478a72..eb84c8d 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -1642,7 +1642,7 @@
       chiom1=chi1*om1
       chiom2=chi2*om2
       facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
-      print *,"TUT?",om1*chiom1,facsig,om1,om2,om12
+!      print *,"TUT?",om1*chiom1,facsig,om1,om2,om12
       sigsq=1.0D0-facsig*faceps1_inv
       sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
       sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 2906fb5..18a5422 100644 (file)
--- 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