X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fgeometry.F90;h=27b2d7deb459e76e14295fecaf3ff1040c4adf4c;hb=603baff0aabf21ffced01092a8e60ebce34f1adc;hp=1d155848e6ab0dec6345ec50315f64736e9c938e;hpb=376cd655ce6755a52645984ead6fecc4c38a28c9;p=unres4.git

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 1d15584..27b2d7d 100644
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -566,7 +566,7 @@
       dV=2.0D0*5.0D0*deg2rad*deg2rad
       print *,'dv=',dv
       do 10 it=1,1 
-        if (it.eq.10) goto 10 
+        if ((it.eq.10).or.(it.eq.ntyp1)) goto 10 
         open (20,file=restyp(it,1)//'_distr.sdc',status='unknown')
         call gen_side(it,90.0D0 * deg2rad,al,om,fail)
         close (20)
@@ -811,6 +811,7 @@
       subroutine gen_rand_conf(nstart,*)
 ! Generate random conformation or chain cut and regrowth.
       use mcm_data
+      use random, only: iran_num,ran_number
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.CHAIN'
@@ -871,6 +872,8 @@
 	it1=iabs(itype(i-1,molnum(i-1)))
 	it2=iabs(itype(i-2,molnum(i-2)))
 	it=iabs(itype(i,molnum(i)))
+        if ((it.eq.ntyp1).and.(it1.eq.ntyp1)) &
+          vbld(i)=ran_number(30.0D0,40.0D0)
 !       print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,&
 !        ' nit=',nit,' niter=',niter,' maxgen=',maxgen
 	phi(i+1)=gen_phi(i+1,it1,it)
@@ -891,7 +894,7 @@
 	  call locate_next_res(i-1)
 	endif
 	theta(i)=gen_theta(it1,phi(i),phi(i+1))
-        write(iout,*) "theta(i),",theta(i)
+!        write(iout,*) "theta(i),",theta(i)
         if ((it1.ne.10).and.(it1.ne.ntyp1)) then 
         nsi=0
         fail=.true.
@@ -903,7 +906,7 @@
         if (nsi.gt.maxsi) return 1
         endif
 	call locate_next_res(i)
-        write(iout,*) "overlap,",overlap(i-1)
+!        write(iout,*) "overlap,",overlap(i-1)
 	if (overlap(i-1)) then
 	  if (nit.lt.maxnit) then
 	    back=.true.
@@ -922,7 +925,7 @@
 	    endif
           endif
         else
-          write(iout,*) "tu dochodze"
+!          write(iout,*) "tu dochodze"
 	  back=.false.
 	  nit=0 
 	  i=i+1
@@ -960,7 +963,9 @@
 ! Check for SC-SC overlaps.
 !d    print *,'nnt=',nnt,' nct=',nct
       do j=nnt,i-1
+        
         itj=iabs(itype(j,1))
+        if (itj.eq.ntyp1) cycle
         if (j.lt.i-1 .or. ipot.ne.4) then
           rcomp=sigmaii(iti,itj)
         else 
@@ -1039,7 +1044,7 @@
       end function gen_phi
 !-----------------------------------------------------------------------------
       real(kind=8) function gen_theta(it,gama,gama1)
-      use random,only:binorm
+      use random,only:binorm,ran_number
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.LOCAL'
@@ -1065,9 +1070,12 @@
       else
 	z(1)=0.0D0
 	z(2)=0.0D0
-      endif  
+      endif 
+      if (it.eq.ntyp1) then
+      gen_theta=ran_number(theta_max/2.0,theta_max)
+      else         
       thet_pred_mean=a0thet(it)
-      write(iout,*),it,thet_pred_mean,"gen_thet"
+!      write(iout,*),it,thet_pred_mean,"gen_thet"
       do k=1,2
         thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k) &
            +bthet(k,it,1,1)*z(k)
@@ -1086,6 +1094,7 @@
       if (theta_temp.gt.theta_max) theta_temp=theta_max
       gen_theta=theta_temp
 !     print '(a)','Exiting GENTHETA.'
+      endif
       return
       end function gen_theta
 !-----------------------------------------------------------------------------
@@ -1347,16 +1356,16 @@
         write(iout,'(4(1pe14.4))') ((box(k,j),k=1,2),j=1,2)
         write(iout,'(a,4(1pe14.4))')'sumW: ',(sumW(i),i=0,nlob(it) )
       endif
-      if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
-#ifdef MPI
-        write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
-        write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
-#else
+!      if (box(1,2).lt.-MaxBoxLen .or. box(2,2).gt.MaxBoxLen) then
+!#ifdef MPI
+!        write (iout,'(a,i4,a,3e15.5)') 'CG Processor:',me,': bad sampling box.',box(1,2),box(2,2),radmax
+!        write (*,'(a,i4,a)') 'CG Processor:',me,': bad sampling box.'
+!#else
 !        write (iout,'(a)') 'Bad sampling box.'
-#endif
-        fail=.true.
-        return
-      endif
+!#endif
+!        fail=.true.
+!        return
+!      endif
       which_lobe=ran_number(0.0D0,sumW(nlobit))
 !     print '(a,1pe14.4)','which_lobe=',which_lobe
       do i=1,nlobit