corrrection in energies (no trash)

[unres4.git] / source / unres / io.f90

diff --git a/source/unres/io.f90 b/source/unres/io.f90
index e08eb77..ab5dc2a 100644 (file)
--- a/source/unres/io.f90
+++ b/source/unres/io.f90
@@ -769,19 +769,19 @@
       call reada(weightcard,'WTURN6',wturn6,1.0D0)
       call reada(weightcard,'WSCCOR',wsccor,1.0D0)
       call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
-      call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,1.0D0)
-      call reada(weightcard,'WELPP',welpp,1.0d0)
-      call reada(weightcard,'WVDWPSB',wvdwpsb,1.0d0)
-      call reada(weightcard,'WELPSB',welpsb,1.0D0)
-      call reada(weightcard,'WVDWSB',wvdwsb,1.0d0)
-      call reada(weightcard,'WELSB',welsb,1.0D0)
-      call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
-      call reada(weightcard,'WANG_NUCL',wang_nucl,1.0D0)
-      call reada(weightcard,'WSBLOC',wsbloc,1.0D0)
-      call reada(weightcard,'WTOR_NUCL',wtor_nucl,1.0D0)
-      call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,1.0D0)
-      call reada(weightcard,'WCORR_NUCL',wcorr_nucl,1.0D0)
-      call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,1.0D0)
+      call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,0.0D0)
+      call reada(weightcard,'WELPP',welpp,0.0d0)
+      call reada(weightcard,'WVDWPSB',wvdwpsb,0.0d0)
+      call reada(weightcard,'WELPSB',welpsb,0.0D0)
+      call reada(weightcard,'WVDWSB',wvdwsb,0.0d0)
+      call reada(weightcard,'WELSB',welsb,0.0D0)
+      call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
+      call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
+      call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
+      call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
+      call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
+      call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
+      call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,0.0D0)
       call reada(weightcard,'WBOND',wbond,1.0D0)
       call reada(weightcard,'WTOR',wtor,1.0D0)
       call reada(weightcard,'WTORD',wtor_d,1.0D0)
@@ -796,14 +796,14 @@
       call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
       call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
       call reada(weightcard,'TEMP0',temp0,300.0d0)
-      call reada(weightcard,'WSCBASE',wscbase,1.0D0)
+      call reada(weightcard,'WSCBASE',wscbase,0.0D0)
       if (index(weightcard,'SOFT').gt.0) ipot=6
-      call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
+      call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
       call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
       call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
       call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
-      call reada(weightcard,'WSCPHO',wscpho,1.0d0)
-      call reada(weightcard,'WPEPPHO',wpeppho,1.0d0)
+      call reada(weightcard,'WSCPHO',wscpho,0.0d0)
+      call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
 
 ! 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,'WCORRH',wcorr,1.0D0)
@@ -963,7 +963,7 @@
         nnt=nstart_sup
         nct=nstart_sup+nsup-1
 !el        if(.not.allocated(icont_ref))
-        allocate(icont_ref(2,12*nres)) ! maxcont=12*maxres
+        allocate(icont_ref(2,(nres/2)*nres)) ! maxcont=12*maxres
         call contact(.false.,ncont_ref,icont_ref,co)
 
         if (sideadd) then 
@@ -1053,7 +1053,6 @@
        enddo
        
 ! Assign initial virtual bond lengths
-!elwrite(iout,*) "test_alloc"
         if(.not.allocated(molnum)) then
          allocate(molnum(nres+1))
          itmp=0
@@ -1066,9 +1065,7 @@
 !        print *,nres_molec(i)
         endif
         if(.not.allocated(vbld)) allocate(vbld(2*nres))
-!elwrite(iout,*) "test_alloc"
         if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
-!elwrite(iout,*) "test_alloc"
         do i=2,nres
           vbld(i)=vbl
           vbld_inv(i)=vblinv
@@ -1342,7 +1339,8 @@
              ((c(l,k+nres),l=1,3),k=nnt,nct)
             write (iout,*) "Exit READ_CART"
             write (iout,'(8f10.5)') &
-             ((c(l,k),l=1,3),k=1,nres),&
+             ((c(l,k),l=1,3),k=1,nres)
+            write (iout,'(8f10.5)') &
              ((c(l,k+nres),l=1,3),k=nnt,nct)
             call int_from_cart1(.true.)
             write (iout,*) "Finish INT_TO_CART"
@@ -1383,7 +1381,6 @@
          do i=2,nres-1
           alph(i)=110d0*deg2rad
          enddo
-!elwrite (iout,*)"alph(i)*deg2rad",(alph(i), i=1,nres)
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
           if (itype(i,1).le.0) omeg(i)=-omeg(i)
@@ -1461,10 +1458,8 @@
         call read_threadbase
       endif
       call setup_var
-!elwrite (iout,*)"alph(i)*deg2rad",(alph(i), i=1,nres)
       if (me.eq.king .or. .not. out1file) &
        call intout
-!elwrite (iout,*)"alph(i)*rad2deg",(alph(i)*rad2deg, i=1,nres)
       if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
         write (iout,'(/a,i3,a)') &
         'The chain contains',ns,' disulfide-bridging cysteines.'