X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fparmread.F;h=2da8851ad4ca9b04f71c034176caccb5cb643b8a;hb=a30bd29e64da2aa47b84963fdd0bf4192ead2738;hp=aad982a55e39ebd33097bb0bf3a852b53f08042e;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git

diff --git a/source/unres/src-HCD-5D/parmread.F b/source/unres/src-HCD-5D/parmread.F
index aad982a..2da8851 100644
--- a/source/unres/src-HCD-5D/parmread.F
+++ b/source/unres/src-HCD-5D/parmread.F
@@ -7,7 +7,7 @@ C Important! Energy-term weights ARE NOT read here; they are read from the
 C main input file instead, because NO defaults have yet been set for these
 C parameters.
 C
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
 #ifdef MPI
       include "mpif.h"
@@ -25,6 +25,20 @@ C
       include 'COMMON.NAMES'
       include 'COMMON.SBRIDGE'
       include 'COMMON.MD'
+#ifdef FIVEDIAG
+       include 'COMMON.LAGRANGE.5diag'
+#else
+       include 'COMMON.LAGRANGE'
+#endif
+#ifdef LANG0
+#ifdef FIVEDIAG
+      include 'COMMON.LANGEVIN.lang0.5diag'
+#else
+      include 'COMMON.LANGEVIN.lang0'
+#endif
+#else
+      include 'COMMON.LANGEVIN'
+#endif
       include 'COMMON.SETUP'
       include 'COMMON.CONTROL'
       include 'COMMON.SHIELD'
@@ -32,11 +46,17 @@ C
       character*1 onelett(4) /"G","A","P","D"/
       character*1 toronelet(-2:2) /"p","a","G","A","P"/
       logical lprint,LaTeX
-      dimension blower(3,3,maxlob)
+      double precision blower(3,3,maxlob)
       character*3 string
-C      dimension b(13)
       character*3 lancuch,ucase
       character*1000 weightcard
+      character*4 res1
+      integer i,ii,j,jj,k,kk,l,ll,lll,llll,m,mm,n,iblock,junk,ijunk,
+     & nkcctyp,maxinter
+      double precision akl,v0ij,si,rri,epsij,v0ijsccor,epsijlip,rjunk,
+     & sigt2sq,sigt1sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,
+     & rrij,sigeps
+      double precision dwa16
 C
 C For printing parameters after they are read set the following in the UNRES
 C C-shell script:
@@ -653,6 +673,12 @@ c      write (iout,*) "itype2loc",(itype2loc(i),i=1,ntyp1)
 c      write (iout,*) "nloctyp",nloctyp,
 c     &  " iloctyp",(iloctyp(i),i=0,nloctyp)
 #ifdef NEWCORR
+      bnew1=0.0d0
+      bnew2=0.0d0
+      ccnew=0.0d0
+      ddnew=0.0d0
+      eenew=0.0d0
+      e0new=0.0d0
       do i=0,nloctyp-1
 c             write (iout,*) "NEWCORR",i
         read (ifourier,*,end=115,err=115)
@@ -734,7 +760,8 @@ c          ddnew(ii,2,i)=ddnew(ii,2,i)/2
       enddo
       if (lprint) then
         write (iout,'(a)') "Coefficients of the multibody terms"
-        do i=-nloctyp+1,nloctyp-1
+c        do i=-nloctyp+1,nloctyp-1
+        do i=-nloctyp,nloctyp
           write (iout,*) "Type: ",onelet(iloctyp(i))
           write (iout,*) "Coefficients of the expansion of B1"
           do j=1,2
@@ -981,8 +1008,8 @@ c        Dtilde(2,2,i)=0.0d0
         EEold(2,2,-i)=-b(10,i)+b(11,i)
         EEold(2,1,-i)=-b(12,i)+b(13,i)
         EEold(1,2,-i)=-b(12,i)-b(13,i)
-c        write(iout,*) "TU DOCHODZE"
-c        print *,"JESTEM"
+        write(iout,*) "TU DOCHODZE"
+        print *,"JESTEM"
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0
@@ -1871,7 +1898,7 @@ C Important! Energy-term weights ARE NOT read here; they are read from the
 C main input file instead, because NO defaults have yet been set for these
 C parameters.
 C
-      implicit real*8 (a-h,o-z)
+      implicit none
       include 'DIMENSIONS'
 #ifdef MPI
       include "mpif.h"
@@ -1893,6 +1920,8 @@ C
       include 'COMMON.CONTROL'
       include 'COMMON.SHIELD'
       character*1000 weightcard
+      integer i,j
+      double precision scalscp,wlong
 c
 c READ energy-term weights
 c
@@ -2007,8 +2036,15 @@ 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)'/
@@ -2021,13 +2057,18 @@ 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