update

[unres.git] / source / unres / src_MD-M-SAXS-homology / parmread.F

diff --git a/source/unres/src_MD-M-SAXS-homology/parmread.F b/source/unres/src_MD-M-SAXS-homology/parmread.F
index 37b450a..70d6336 100644 (file)
--- a/source/unres/src_MD-M-SAXS-homology/parmread.F
+++ b/source/unres/src_MD-M-SAXS-homology/parmread.F
@@ -226,8 +226,6 @@ C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
 C
       read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
      &  ntheterm3,nsingle,ndouble
-      write (iout,*) "ithep",ithep
-      call flush(iout)
       nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
       read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
       do i=-ntyp1,-1
@@ -1968,8 +1966,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
       if(me.eq.king.or..not.out1file)
      & write (iout,100) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
      &  wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
-     &  wturn4,wturn6,
-     &  wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta
+     &  wturn4,wturn6
   100 format (/'Energy-term weights (unscaled):'//
      & 'WSCC=   ',f10.6,' (SC-SC)'/
      & 'WSCP=   ',f10.6,' (SC-p)'/
@@ -1988,11 +1985,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
      & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
      & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
      & 'WTURN4= ',f10.6,' (turns, 4th order)'/
-     & 'WTURN6= ',f10.6,' (turns, 6th order)'/
-     & 'WDFA_D= ',f10.6,' (DFA, distance)'   /
-     & 'WDFA_T= ',f10.6,' (DFA, torsional)'   /
-     & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)'   /
-     & 'WDFA_B= ',f10.6,' (DFA, beta formation)')
+     & 'WTURN6= ',f10.6,' (turns, 6th order)')
       if(me.eq.king.or..not.out1file)then
        if (wcorr4.gt.0.0d0) then
         write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
@@ -2038,6 +2031,14 @@ C 12/1/95 Added weight for the multi-body term WCORR
       if(me.eq.king.or..not.out1file)
      & write (iout,*) "Reference temperature for weights calculation:",
      &  temp0
+#ifdef DFA
+      write (iout,'(/a/)') "DFA pseudopotential parameters:"
+      write (iout,'(a,f10.6,a)')
+     &  "WDFAD=  ",wdfa_dist," (distance)",
+     &  "WDFAT=  ",wdfa_tor," (backbone angles)",
+     &  "WDFAN=  ",wdfa_nei," (neighbors)",
+     &  "WDFAB=  ",wdfa_beta," (beta structure)"
+#endif
       call reada(weightcard,"D0CM",d0cm,3.78d0)
       call reada(weightcard,"AKCM",akcm,15.1d0)
       call reada(weightcard,"AKTH",akth,11.0d0)
@@ -2050,10 +2051,6 @@ C 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,"BTRISS",btriss,0.021D0)
       call reada(weightcard,"CTRISS",ctriss,1.001D0)
       call reada(weightcard,"DTRISS",dtriss,1.001D0)
-      write (iout,*) "ATRISS=", atriss
-      write (iout,*) "BTRISS=", btriss
-      write (iout,*) "CTRISS=", ctriss
-      write (iout,*) "DTRISS=", dtriss
       dyn_ss=(index(weightcard,'DYN_SS').gt.0)
       do i=1,maxres
         dyn_ss_mask(i)=.false.
@@ -2088,6 +2085,11 @@ C 12/1/95 Added weight for the multi-body term WCORR
        write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
        write (iout,*) "EBR",ebr," SS_DEPTH",ss_depth
        write (iout,*)" HT",Ht
+       write (iout,*) "Parameters of the 'trisulfide' potential"
+       write (iout,*) "ATRISS=", atriss
+       write (iout,*) "BTRISS=", btriss
+       write (iout,*) "CTRISS=", ctriss
+       write (iout,*) "DTRISS=", dtriss
        print *,'indpdb=',indpdb,' pdbref=',pdbref
       endif
       return