X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fprobabl.F;h=3071d4c3521c3dc08960637b854d905f39890ec9;hb=357148eb01c1ea7e5cfd362d34f1e1ab61c8f2a8;hp=4c49d99b94dc76048f54651981f41f6222413b93;hpb=24bbf0f3f06452c69bf4b69b4a9ba620e0260d7b;p=unres.git

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 4c49d99..3071d4c 100644
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -15,6 +15,7 @@
       include "COMMON.SBRIDGE"
       include "COMMON.CHAIN"
       include "COMMON.CLUSTER"
+      include "COMMON.NAMES"
       real*4 csingle(3,maxres2)
       double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl,
      &  eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
@@ -22,7 +23,9 @@
      &      ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
      &      eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
       integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
-      double precision qfree,sumprob,eini,efree,rmsdev
+      integer ires
+      double precision qfree,sumprob,eini,efree,rmsdev,ehomology_constr,
+     &      edfadis,edfator,edfanei,edfabet
       character*80 bxname
       character*2 licz1
       character*5 ctemper
@@ -36,11 +39,20 @@
 c      do i=1,ncon
 c        write (iout,*) i,list_conf(i)
 c      enddo
+c      do i=1,ncon
+c        write(iout,*) "entrop before", entfac(i),i
+c      enddo
+
 #ifdef MPI
       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
       call daread_ccoords(indstart(me),indend(me))
 #endif
+c      do i=1,ncon
+c        write(iout,*) "entrop after", entfac(i),i
+c      enddo
+
 c      write (iout,*) "ncon",ncon
+
       temper=1.0d0/(beta_h(ib)*1.987D-3)
 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
@@ -103,8 +115,17 @@ c        write (iout,*) "i",i," ii",ii
           call etotal(energia(0),fT)
           totfree(i)=energia(0)
 #ifdef DEBUG
-          write (iout,*) i," energia",(energia(j),j=0,21)
+          write (iout,*) i," energia",(energia(j),j=0,20)
           call enerprint(energia(0),ft)
+      write (iout,'(a,3(3x,a5),5x,3(3x,a5))')
+     & "Residue","X(CA)","Y(CA)","Z(CA)","X(SC)","Y(SC)","Z(SC)"
+      do ires=1,nres
+        write (iout,'(a3,1x,i3,3f8.3,5x,3f8.3)')
+     &    restyp(itype(ires)),ires,(c(j,ires),j=1,3),
+     &    (c(j,ires+nres),j=1,3)
+      enddo
+
+          call intout
           call flush(iout)
 #endif
           do k=1,max_ene
@@ -129,6 +150,7 @@ c        write (iout,*) "i",i," ii",ii
         ecorr=enetb(4,i)
         ecorr5=enetb(5,i)
         ecorr6=enetb(6,i)
+cc        if (wcorr6.eq.0) ecorr6=0.0d0
         eel_loc=enetb(7,i)
         eello_turn3=enetb(8,i)
         eello_turn4=enetb(9,i)
@@ -141,29 +163,37 @@ c        write (iout,*) "i",i," ii",ii
         estr=enetb(18,i)
         esccor=enetb(19,i)
         edihcnstr=enetb(20,i)
+        ehomology_constr=enetb(21,i)
+        edfadis=enetb(22,i)
+        edfator=enetb(23,i)
+        edfanei=enetb(24,i)
+        edfabet=enetb(25,i)
 #ifdef SPLITELE
         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &  +ft(2)*wturn3*eello_turn3
      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
      &  +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-     &  +wbond*estr
+     &  +wbond*estr+ehomology_constr+wdfa_dist*edfadis
+     &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #else
         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &  +ft(2)*wturn3*eello_turn3
      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
-     &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
-     &  +wbond*estr
+     &  +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor+wdfa_dist*edfadis
+     &  +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
+     &  +wbond*estr+ehomology_constr
 #endif
         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
         totfree(i)=etot
 #ifdef DEBUG
-        write (iout,*) i,ii,ib,
+        
+        write (iout,*) "etrop", i,ii,ib,
      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
      &   entfac(ii),Fdimless(i)
 #endif
@@ -201,19 +231,21 @@ c        write (iout,*) "i",i," ii",ii
         enddo
         qfree=0.0d0
         do i=1,ncon
-          qfree=qfree+exp(-fdimless(i)+fdimless(1))
+          qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
         enddo
 c        write (iout,*) "qfree",qfree
         nlist=1
         sumprob=0.0
         do i=1,min0(ncon,maxstr_proc)-1 
-          sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree 
+          sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree 
+c#define DEBUG
 #ifdef DEBUG
-          write (iout,*) i,ib,beta_h(ib),
+          write (iout,*) 'i=',i,ib,beta_h(ib),
      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
      &     totfree(list_conf(i)),
      &     -entfac(list_conf(i)),fdimless(i),sumprob
 #endif
+c#undef DEBUG
           if (sumprob.gt.prob_limit) goto 122
 c          if (sumprob.gt.1.00d0) goto 122
           nlist=nlist+1