The same modifications like in @matrix, but there are problem

with that server to push changes

diff --git a/source/unres/src_CSA_DiL/gen_rand_conf.F b/source/unres/src_CSA_DiL/gen_rand_conf.F
index 78d4cca..f212780 100644 (file)
--- a/source/unres/src_CSA_DiL/gen_rand_conf.F
+++ b/source/unres/src_CSA_DiL/gen_rand_conf.F
@@ -12,14 +12,18 @@ C Generate random conformation or chain cut and regrowth.
       include 'COMMON.CONTROL'
       logical overlap,back,fail
 cd    print *,' CG Processor',me,' maxgen=',maxgen
+c      write(iout,*) "czy kurwa wogole wchodze"
       maxsi=100
 cd    write (iout,*) 'Gen_Rand_conf: nstart=',nstart
       if (nstart.lt.5) then
         it1=iabs(itype(2))
         phi(4)=gen_phi(4,iabs(itype(2)),abs(itype(3)))
-c       write(iout,*)'phi(4)=',rad2deg*phi(4)
-        if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4))
-c       write(iout,*)'theta(3)=',rad2deg*theta(3) 
+c        write(iout,*)'phi(4)=',rad2deg*phi(4)
+        ichir1=isign(1,itype(1))
+        ichir2=isign(1,itype(3))
+        if (nstart.lt.3) theta(3)=gen_theta(itype(2),ichir1,ichir2,
+     &                                     pi,phi(4))
+       write(iout,*)'theta(3)=',rad2deg*theta(3) 
         if (it1.ne.10) then
           nsi=0
           fail=.true.
@@ -38,10 +42,10 @@ c       write(iout,*)'theta(3)=',rad2deg*theta(3)
       endif
 
       maxnit=0
-
+      iprint=10 
       nit=0
       niter=0
-      back=.false.
+      back=.true.
       do while (i.le.nres .and. niter.lt.maxgen)
         if (i.lt.nstart) then
           if(iprint.gt.1) then
@@ -54,16 +58,20 @@ c       write(iout,*)'theta(3)=',rad2deg*theta(3)
           endif
           return1
         endif
-       it1=abs(itype(i-1))
-       it2=abs(itype(i-2))
-       it=abs(itype(i))
+       it1=itype(i-1)
+       it2=itype(i-2)
+       it=itype(i)
+        ichir3=isign(1,itype(i))
+        ichir2=isign(1,itype(i-1))
+        ichir0=isign(1,itype(i-3))
+        ichir1=isign(1,itype(i-2))
 c       print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
 c     &    ' nit=',nit,' niter=',niter,' maxgen=',maxgen
        phi(i+1)=gen_phi(i+1,it1,it)
        if (back) then
           phi(i)=gen_phi(i+1,it2,it1)
           print *,'phi(',i,')=',phi(i)
-         theta(i-1)=gen_theta(it2,phi(i-1),phi(i))
+         theta(i-1)=gen_theta(it2,ichir0,ichir2,phi(i-1),phi(i))
          if (it2.ne.10) then
             nsi=0
             fail=.true.
@@ -75,7 +83,7 @@ c     &    ' nit=',nit,' niter=',niter,' maxgen=',maxgen
           endif
          call locate_next_res(i-1)
        endif
-       theta(i)=gen_theta(it1,phi(i),phi(i+1))
+       theta(i)=gen_theta(it1,ichir1,ichir3,phi(i),phi(i+1))
         if (it1.ne.10) then 
         nsi=0
         fail=.true.
@@ -212,14 +220,14 @@ C 8/13/98 Generate phi using pre-defined boundaries
       return
       end
 c---------------------------------------------------------------------------
-      double precision function gen_theta(it,gama,gama1)
+      double precision function gen_theta(it,ichir1,ichir2,gama,gama1)
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'COMMON.LOCAL'
       include 'COMMON.GEO'
       double precision y(2),z(2)
       double precision theta_max,theta_min
-c     print *,'gen_theta: it=',it
+      print *,'gen_theta: it=',it
       theta_min=0.05D0*pi
       theta_max=0.95D0*pi
       if (dabs(gama).gt.dwapi) then
@@ -238,8 +246,8 @@ c     print *,'gen_theta: it=',it
       endif  
       thet_pred_mean=a0thet(it)
       do k=1,2
-        thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
-     &                +bthet(k,it,1,1)*z(k)
+        thet_pred_mean=thet_pred_mean+athet(k,it,ichir1,ichir2)
+     &               *y(k)+bthet(k,it,ichir1,ichir2)*z(k)
       enddo
       sig=polthet(3,it)
       do j=2,0,-1
@@ -247,14 +255,16 @@ c     print *,'gen_theta: it=',it
       enddo
       sig=0.5D0/(sig*sig+sigc0(it))
       ak=dexp(gthet(1,it)-
-     &0.5D0*((gthet(2,it)-thet_pred_mean)/gthet(3,it))**2)
-c     print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3)
-c     print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak
-      theta_temp=binorm(thet_pred_mean,theta0(it),sig,sig0(it),ak) 
+     &0.5D0*((gthet(2,it)-thet_pred_mean)
+     &/gthet(3,it))**2)
+      print '(i5,5(1pe14.4))',it,(gthet(j,it),j=1,3)
+      print '(5(1pe14.4))',thet_pred_mean,theta0(it),sig,sig0(it),ak
+      theta_temp=binorm(thet_pred_mean,theta0(it),sig
+     &,sig0(it),ak) 
       if (theta_temp.lt.theta_min) theta_temp=theta_min
       if (theta_temp.gt.theta_max) theta_temp=theta_max
       gen_theta=theta_temp
-c     print '(a)','Exiting GENTHETA.'
+      print '(a)','Exiting GENTHETA.'
       return
       end
 c-------------------------------------------------------------------------
@@ -287,7 +297,7 @@ cd     &   'Error in GenSide: it=',it,' theta=',the
         return
       endif
       tant=dtan(the-pipol)
-      nlobit=nlob(it)
+      nlobit=nlob(iabs(it))
       if (lprint) then
 #ifdef MPI
         print '(a,i4,a)','CG Processor:',me,' Enter Gen_Side.'
@@ -324,7 +334,7 @@ cd     &   'Error in GenSide: it=',it,' theta=',the
           enddo
         enddo
         W1i=a(1,1)-W1i
-        W1(i)=dexp(bsc(i,it)-0.5D0*W1i*zz1*zz1)
+        W1(i)=dexp(bsc(i,iabs(it))-0.5D0*W1i*zz1*zz1)
 c        if (lprint) write(*,'(a,3(1pe15.5)/)')
 c     &          'detAp, W1, anormi',detApi,W1i,anormi
        do k=2,3
@@ -576,17 +586,22 @@ C Calculate a random integer number from the range (n1,n2).
 c--------------------------------------------------------------------------
       double precision function binorm(x1,x2,sigma1,sigma2,ak)
       implicit real*8 (a-h,o-z)
-c     print '(a)','Enter BINORM.'
+      print *,'Enter BINORM.',x1,x2,sigma1,sigma2,ak
       alowb=dmin1(x1-3.0D0*sigma1,x2-3.0D0*sigma2)
       aupb=dmax1(x1+3.0D0*sigma1,x2+3.0D0*sigma2)
       seg=sigma1/(sigma1+ak*sigma2)
       alen=ran_number(0.0D0,1.0D0)
       if (alen.lt.seg) then
+c        print *,'przed anorm',x1,sigma1,alowb,aupb
+c        print *, 'anorm',anorm_distr(x1,sigma1,alowb,aupb)
         binorm=anorm_distr(x1,sigma1,alowb,aupb)
+      
       else
+c        print *,'przed anorm',x2,sigma2,alowb,aupb
+c        print *, 'anorm',anorm_distr(x2,sigma2,alowb,aupb)
         binorm=anorm_distr(x2,sigma2,alowb,aupb)
       endif
-c     print '(a)','Exiting BINORM.'
+      print '(a)','Exiting BINORM.'
       return
       end
 c-----------------------------------------------------------------------
@@ -613,6 +628,7 @@ c
         if(iset.eq.0) then
 1               v1=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0
                 v2=2.0d0*ran_number(0.0d0,1.0d0)-1.0d0
+c                print *,"anorm: iset",iset," v1",v1," v2",v2," rsq",rsq
                 rsq=v1**2+v2**2
                 if(rsq.ge.1.d0.or.rsq.eq.0.0d0) goto 1
                 fac=sqrt(-2.0d0*log(rsq)/rsq)

diff --git a/source/unres/src_CSA_DiL/together.F b/source/unres/src_CSA_DiL/together.F
index 8bc9d7a..e4c042a 100644 (file)
--- a/source/unres/src_CSA_DiL/together.F
+++ b/source/unres/src_CSA_DiL/together.F
@@ -756,6 +756,7 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
         call mpi_abort(mpi_comm_world,ierror,ierrcode)
       endif
       do n=1,nconf
+        print*,"n=",n
 c  pull out external and internal variables for next start
         call putx(xin,n,rad)
 !        write (iout,*) 'XIN from FEEDIN N=',n
@@ -813,6 +814,7 @@ c  retrieve latest results
          if(iw_pdb.gt.0) 
      &        call write_csa_pdb(xout,eout,nft,ind(1),iw_pdb)
         endif
+        print *,"koniec petli n=",n
       enddo
 cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
 c  no more input