correction of gen_rand_conf and preminim

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

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 774b624..c0ec0e0 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -2187,6 +2187,12 @@
       enddo
       enddo
       endif
+#ifndef NEWCORR
+      do i=1,ntyp1
+        itype2loc(i)=itortyp(i)
+      enddo
+#endif
+
       ELSE IF (TOR_MODE.eq.1) THEN
 
 !C read valence-torsional parameters
@@ -2646,25 +2652,47 @@
        allocate(wstate(4,ntyp,ntyp))
        allocate(dhead(2,2,ntyp,ntyp))
        allocate(nstate(ntyp,ntyp))
+       allocate(debaykap(ntyp,ntyp))
+
       if (.not.allocated(sigma)) allocate(sigma(0:ntyp1,0:ntyp1))
       if (.not.allocated(chi)) allocate(chi(ntyp1,ntyp1)) !(ntyp,ntyp)
+
       do i=1,ntyp
        do j=1,i
 !        write (*,*) "Im in ALAB", i, " ", j
         read(isidep,*) &
-       eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), &
-       (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), &
-       chis(i,j),chis(j,i), &
-       nstate(i,j),(wstate(k,i,j),k=1,4), &
-       dhead(1,1,i,j),dhead(1,2,i,j),dhead(2,1,i,j),dhead(2,2,i,j),&
-       dtail(1,i,j),dtail(2,i,j), &
-       epshead(i,j),sig0head(i,j), &
-       rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), &
-       alphapol(i,j),alphapol(j,i), &
-       (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j)
+       eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & !6 w tej linii
+       (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
+       nstate(i,j),(wstate(k,i,j),k=1,4), &                           !5 w tej lini - 1 integer pierwszy
+       dhead(1,1,i,j),dhead(1,2,i,j),dhead(2,1,i,j),dhead(2,2,i,j),&  ! 4 w tej linii
+       dtail(1,i,j),dtail(2,i,j), &                                   ! 2 w tej lini
+       epshead(i,j),sig0head(i,j), &                                  ! 2 w tej linii
+       rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), &       ! 5 w tej linii
+       alphapol(i,j),alphapol(j,i), &                                 ! 2 w tej linii
+       (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j) !8 w tej linii
+        IF ((LaTeX).and.(i.gt.24)) then
+        write (2,'(2a4,1h&,14(f8.2,1h&),23(f8.2,1h&))') restyp(i,1),restyp(j,1), &
+       eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & !6 w tej linii
+       (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) 
        END DO
       END DO
+      do i=1,ntyp
+       do j=1,i
+        IF ((LaTeX).and.(i.gt.24)) then
+        write (2,'(2a4,1h&,14(f8.2,1h&),23(f8.2,1h&))') restyp(i,1),restyp(j,1), &
+       dhead(1,1,i,j),dhead(2,1,i,j),&  ! 2 w tej linii
+       dtail(1,i,j),dtail(2,i,j), &                                   ! 2 w tej lini
+       epshead(i,j),sig0head(i,j), &                                  ! 2 w tej linii
+       rborn(i,j),rborn(j,i), &       ! 3 w tej linii
+       alphapol(i,j),alphapol(j,i), &                                 ! 2 w tej linii
+       (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j) !8 w tej linii
+        endif
+       END DO
+      END DO
       DO i = 1, ntyp
        DO j = i+1, ntyp
         eps(i,j) = eps(j,i)
@@ -2697,6 +2725,7 @@
 
         wquad(i,j) = wquad(j,i)
         epsintab(i,j) = epsintab(j,i)
+        debaykap(i,j)=debaykap(j,i)
 !        if (epsintab(i,j).ne.1.0) print *,"WHAT?",i,j,epsintab(i,j)
        END DO
       END DO
@@ -3796,7 +3825,7 @@
           endif
           do j=1,3
 !            c(j,1)=c(j,2)-1.9d0*e2(j)
-             c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0)
+             c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/sqrt(2.0d0)
           enddo
         else
         do j=1,3
@@ -4230,6 +4259,8 @@
 ! elemode = 0 is orignal UNRES electrostatics
 ! elemode = 1 is "Momo" potentials in progress
 ! elemode = 2 is in development EVALD
+
+
       write (iout,*) TUBEmode,"TUBEMODE"
       if (TUBEmode.gt.0) then
        call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)