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

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

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 3dc6fa1..c2f62bb 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))
@@ -3292,6 +3293,8 @@
              print *,msc(i,5),restok(i,5)
             enddo
             ip(5)=0.2
+           ! mp(5)=0.2
+           ! pstok(5)=1.0
 !DIR$ NOUNROLL 
       do j=1,ntyp_molec(5)
        do i=1,ntyp
@@ -3314,8 +3317,10 @@
 !       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)
 !       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
@@ -3371,28 +3376,28 @@
       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
@@ -3932,8 +3937,8 @@
 !          enddo
 !        else
         do j=1,3
-          dcj=(c(j,nres-2)-c(j,nres-3))/2.0
-          c(j,nres)=c(j,nres-1)+dcj
+          dcj=(c(j,nres-nres_molec(5)-2)-c(j,nres-nres_molec(5)-3))/2.0
+          c(j,nres)=c(j,nres-nres_molec(5)-1)+dcj
           c(j,2*nres)=c(j,nres)
         enddo
 !        endif
@@ -4781,6 +4786,7 @@
       print_compon = index(controlcard,"PRINT_COMPON").gt.0
       rattle = index(controlcard,"RATTLE").gt.0
       preminim=(index(controlcard,'PREMINIM').gt.0)
+      forceminim=(index(controlcard,'FORCEMINIM').gt.0)
       write (iout,*) "PREMINIM ",preminim
       dccart=(index(controlcard,'CART').gt.0)
       if (preminim) call read_minim