Adam's lipid and dfa corrections

[unres.git] / source / unres / src-HCD-5D / parmread.F

diff --git a/source/unres/src-HCD-5D/parmread.F b/source/unres/src-HCD-5D/parmread.F
index 7d4d912..7550fd5 100644 (file)
--- a/source/unres/src-HCD-5D/parmread.F
+++ b/source/unres/src-HCD-5D/parmread.F
@@ -69,6 +69,7 @@ C setenv LATEX YES
 C
       call getenv_loc("PRINT_PARM",lancuch)
       lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+     & .and. (me.eq.king.or..not.out1file) .and. fg_rank.eq.0
       call getenv_loc("LATEX",lancuch)
       LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
 C
@@ -121,6 +122,7 @@ c
      &        vbldsc0(j,i),aksc(j,i),abond0(j,i)
           enddo
         enddo
+        call flush(iout)
       endif
 C reading lipid parameters
       if (lprint) then
@@ -132,6 +134,13 @@ C reading lipid parameters
        read(iliptranpar,*) liptranene(i)
        enddo
        close(iliptranpar)
+       if (lprint) then
+         write (iout,'(/a)') "Water-lipid transfer parameters"
+         write (iout,'(a3,3x,f10.5)') 'p',pepliptran
+         do i=1,ntyp
+           write (iout,'(a3,3x,f10.5)') restyp(i),liptranene(i)
+         enddo
+       endif
 #ifdef CRYST_THETA
 C
 C Read the parameters of the probability distribution/energy expression 
@@ -1452,7 +1461,7 @@ cc maxinter is maximum interaction sites
 
 #endif      
       if (lprint) then
-        write (iout,'(/a/)') 'Torsional constants:'
+        write (iout,'(/a/)') 'SCCor torsional constants:'
         do l=1,maxinter
         do i=1,nsccortyp
           do j=1,nsccortyp
@@ -1469,6 +1478,7 @@ cc maxinter is maximum interaction sites
           enddo
         enddo
         enddo
+        call flush(iout)
       endif
 
 C 
@@ -1951,6 +1961,7 @@ c
       call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
       call reada(weightcard,'SCAL14',scal14,0.4D0)
       call reada(weightcard,'SCALSCP',scalscp,1.0d0)
+      call reada(weightcard,'LIPSCALE',lipscale,1.0D0)
       call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
       call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
       call reada(weightcard,'TEMP0',temp0,300.0d0)
@@ -2036,8 +2047,15 @@ C 12/1/95 Added weight for the multi-body term WCORR
       call rescale_weights(t_bath)
       if(me.eq.king.or..not.out1file)
      & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
-     &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
-     &  wturn4,wturn6
+     &  wtor_d,wstrain,wel_loc,
+#ifdef FOURBODY
+     &  wcorr,wcorr5,wcorr6,
+#endif
+     &  wsccor,wturn3,
+#ifdef FOURBODY
+     &  wturn4, 
+#endif
+     &  wturn6
    22 format (/'Energy-term weights (scaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -2050,13 +2068,18 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WTORD=  ',f10.6,' (double torsional)'/
      & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
      & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
+#ifdef FOURBODY
      & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
      & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
      & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
-     & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
+#endif
+     & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)')
+#ifdef FOURBODY
+     & 'WTURN6= ',f10.6,' (turns, 6th order)'
+#endif
+     & )
       if(me.eq.king.or..not.out1file)
      & write (iout,*) "Reference temperature for weights calculation:",
      &  temp0
@@ -2084,11 +2107,12 @@ C 12/1/95 Added weight for the multi-body term WCORR
       do i=1,maxres
         dyn_ss_mask(i)=.false.
       enddo
-      do i=1,maxres-1
-        do j=i+1,maxres
+      do i=1,max_cyst-1
+        do j=i+1,max_cyst
           dyn_ssbond_ij(i,j)=1.0d300
         enddo
       enddo
+      call flush(iout)
       call reada(weightcard,"HT",Ht,0.0D0)
       if (dyn_ss) then
         ss_depth=ebr/wsc-0.25*eps(1,1)
@@ -2119,7 +2143,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
        write (iout,*) "BTRISS=", btriss
        write (iout,*) "CTRISS=", ctriss
        write (iout,*) "DTRISS=", dtriss
-       print *,'indpdb=',indpdb,' pdbref=',pdbref
+c       print *,'indpdb=',indpdb,' pdbref=',pdbref
       endif
       return
       end