correction in gen_rand

diff --git a/source/unres/CMakeLists.txt b/source/unres/CMakeLists.txt
index 9540d68..032dd7d 100644 (file)
--- a/source/unres/CMakeLists.txt
+++ b/source/unres/CMakeLists.txt
@@ -72,7 +72,7 @@ if (Fortran_COMPILER_NAME STREQUAL "ifort")
   set (CMAKE_Fortran_FLAGS_RELEASE " ")
   set (CMAKE_Fortran_FLAGS_DEBUG   "-O0 -g ")
 #  set(FFLAGS0 "-fpp -c -O3 -ip " ) 
-  set(FFLAGS0 "-CB -g -ip -fpp  -heap-arrays" ) 
+  set(FFLAGS0 "-O3 -ip -fpp  -heap-arrays" ) 
 #  set(FFLAGS0 "-O0 -CB -CA -g" )
   set(FFLAGS1 "-fpp -c -O " ) 
   set(FFLAGS2 "-fpp -c -g -CA -CB ")

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 70b6218..1d15584 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -826,15 +826,15 @@
       integer :: i,nstart,maxsi,nsi,maxnit,nit,niter
       integer :: it1,it2,it,j
 !d    print *,' CG Processor',me,' maxgen=',maxgen
-      maxsi=100
-!d    write (iout,*) 'Gen_Rand_conf: nstart=',nstart
+      maxsi=1000
+!      write (iout,*) 'Gen_Rand_conf: nstart=',nstart
       if (nstart.lt.5) then
         it1=iabs(itype(2,1))
         phi(4)=gen_phi(4,iabs(itype(2,1)),iabs(itype(3,1)))
 !       write(iout,*)'phi(4)=',rad2deg*phi(4)
         if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2,1)),pi,phi(4))
 !       write(iout,*)'theta(3)=',rad2deg*theta(3) 
-        if ((it1.ne.10).and.(it.ne.ntyp1)) then
+        if ((it1.ne.10).and.(it1.ne.ntyp1)) then
           nsi=0
           fail=.true.
           do while (fail.and.nsi.le.maxsi)
@@ -871,13 +871,14 @@
        it1=iabs(itype(i-1,molnum(i-1)))
        it2=iabs(itype(i-2,molnum(i-2)))
        it=iabs(itype(i,molnum(i)))
-!       print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
-!    &    ' nit=',nit,' niter=',niter,' maxgen=',maxgen
+!       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)
        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))
+!          print *,"theta",theta(i-1),phi(i)
          if ((it2.ne.10).and.(it2.ne.ntyp1)) then
             nsi=0
             fail=.true.
@@ -890,16 +891,19 @@
          call locate_next_res(i-1)
        endif
        theta(i)=gen_theta(it1,phi(i),phi(i+1))
+        write(iout,*) "theta(i),",theta(i)
         if ((it1.ne.10).and.(it1.ne.ntyp1)) then 
         nsi=0
         fail=.true.
         do while (fail.and.nsi.le.maxsi)
           call gen_side(it1,theta(i),alph(i-1),omeg(i-1),fail)
+!                  write(iout,*)"alpha,omeg(i-1)",alph(i-1),omeg(i-1),i,nsi,maxsi
           nsi=nsi+1
         enddo
         if (nsi.gt.maxsi) return 1
         endif
        call locate_next_res(i)
+        write(iout,*) "overlap,",overlap(i-1)
        if (overlap(i-1)) then
          if (nit.lt.maxnit) then
            back=.true.
@@ -918,6 +922,7 @@
            endif
           endif
         else
+          write(iout,*) "tu dochodze"
          back=.false.
          nit=0 
          i=i+1
@@ -1062,6 +1067,7 @@
        z(2)=0.0D0
       endif  
       thet_pred_mean=a0thet(it)
+      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)