Added directory analysis to compute teperature-averaged number of contacts, etc.

[unres.git] / source / wham / src-M / enecalc1.F

diff --git a/source/wham/src-M/enecalc1.F b/source/wham/src-M/enecalc1.F
index b4de54c..8a52e49 100644 (file)
--- a/source/wham/src-M/enecalc1.F
+++ b/source/wham/src-M/enecalc1.F
@@ -60,6 +60,8 @@
           enddo
         enddo
       enddo
+      write (iout,*) "indstart(me1),indend(me1)"
+     &,indstart(me1),indend(me1)
       do i=indstart(me1),indend(me1)
 #else
       do iparm=1,nParmSet
@@ -71,6 +73,7 @@
       enddo
       do i=1,ntot
 #endif
+
         read(ientout,rec=i,err=101) 
      &    ((csingle(l,k),l=1,3),k=1,nres),
      &    ((csingle(l,k+nres),l=1,3),k=nnt,nct),
@@ -154,12 +157,18 @@ c     &   " kfac",kfac,"quot",quot," fT",fT
      &      wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc,
      &      wtor_d,wsccor,wbond
 #endif
+C        write (iout,*) "tuz przed energia"
         call etotal(energia(0),fT)
+C        write (iout,*) "tuz za energia"
+#define DEBUG
 #ifdef DEBUG
         write (iout,*) "Conformation",i
           write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
           write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
         call enerprint(energia(0),fT)
+#endif
+#undef DEBUG
+#ifdef DEBUG
         write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
         write (iout,*) "ftors",ftors
         call briefout(i,energia(0))
@@ -220,8 +229,9 @@ c              call intout
               endif
             endif
           endif
+C          write (iout,*) "Czy tu dochodze"
           potE(iii+1,iparm)=energia(0)
-          do k=1,21
+          do k=1,22
             enetb(k,iii+1,iparm)=energia(k)
           enddo
 #ifdef DEBUG
@@ -347,6 +357,7 @@ c------------------------------------------------------------------------------
       include "COMMON.ENERGIES"
       include "COMMON.COMPAR"
       include "COMMON.PROT"
+      include "COMMON.CONTACTS1"
       character*64 nazwa
       character*80 bxname,cxname
       character*64 bprotfile_temp
@@ -361,6 +372,7 @@ c------------------------------------------------------------------------------
       integer ilen,iroof
       external ilen,iroof
       integer ir,ib,iparm
+      integer isecstr(maxres)
       write (licz2,'(bz,i2.2)') islice
       call opentmp(islice,ientout,bprotfile_temp)
       write (iout,*) "bprotfile_temp ",bprotfile_temp
@@ -459,8 +471,12 @@ c        write (iout,*) iR,ib,iparm,eini,efree
         iscore=0
 c        write (iout,*) "Calling conf_compar",i
 c        call flush(iout)
+         anatemp= 1.0d0/(beta_h(ib,iparm)*1.987D-3)
         if (indpdb.gt.0) then
           call conf_compar(i,.false.,.true.)
+c        else
+c            call elecont(.false.,ncont,icont,nnt,nct)
+c            call secondary2(.false.,.false.,ncont,icont,isecstr)
         endif
 c        write (iout,*) "Exit conf_compar",i
 c        call flush(iout)
@@ -717,7 +733,7 @@ c------------------------------------------------------------------------------
       endif
       call int_from_cart1(.false.)
       do j=nnt+1,nct
-        if (itype(j-1).ne.21 .and. itype(j).ne.21 .and. 
+        if (itype(j-1).ne.ntyp1 .and. itype(j).ne.ntyp1 .and. 
      &    (vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),
@@ -742,7 +758,7 @@ c------------------------------------------------------------------------------
       enddo
       do j=nnt,nct
         itj=itype(j)
-        if (itype(j).ne.10 .and.itype(j).ne.21 .and. 
+        if (itype(j).ne.10 .and.itype(j).ne.ntyp1 .and. 
      &     (vbld(nres+j)-dsc(iabs(itj))).gt.2.0d0) then
           if (iprint.gt.0) 
      &    write (iout,*) "Bad CA-SC bond length",j," ",vbld(nres+j),