X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fgeometry.f90;h=9737d1a727db257fea34884d107acac091810641;hb=4fa6ed0fa1ee37552df6064fe60a73f218c101ca;hp=7a91cc7ef39b8f81143eee3b414b4a5d5f54fc9a;hpb=095c479c65c6ef7f85194cae2b096c4082b118ab;p=unres4.git

diff --git a/source/unres/geometry.f90 b/source/unres/geometry.f90
index 7a91cc7..9737d1a 100644
--- a/source/unres/geometry.f90
+++ b/source/unres/geometry.f90
@@ -83,6 +83,7 @@
       nres2=2*nres
 ! Set lprn=.true. for debugging
       lprn = .false.
+      print *,"I ENTER CHAINBUILD"
 !
 ! Define the origin and orientation of the coordinate system and locate the
 ! first three CA's and SC(2).
@@ -539,7 +540,7 @@
 #endif
       return
       end subroutine int_from_cart1
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
 !-----------------------------------------------------------------------------
 ! check_sc_distr.f
 !-----------------------------------------------------------------------------
@@ -770,7 +771,7 @@
       thetnorm=xx 
       return
       end function thetnorm
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
 !-----------------------------------------------------------------------------
       subroutine var_to_geom_restr(n,xx)
 !
@@ -1827,7 +1828,7 @@
       dist=dsqrt(x12*x12+y12*y12+z12*z12)
       return
       end function dist
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
 !-----------------------------------------------------------------------------
 ! local_move.f
 !-----------------------------------------------------------------------------
@@ -2852,7 +2853,8 @@
       do i=1,nres-1
 !in wham      do i=1,nres
         iti=itype(i)
-        if (dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0) then
+        if ((dist(i,i+1).lt.2.0D0 .or. dist(i,i+1).gt.5.0D0).and.&
+       (iti.ne.ntyp1  .and. itype(i+1).ne.ntyp1)) then
           write (iout,'(a,i4)') 'Bad Cartesians for residue',i
 !test          stop
         endif
@@ -3046,7 +3048,7 @@
       enddo
       return
       end subroutine sccenter
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
 !-----------------------------------------------------------------------------
       subroutine bond_regular
       use calc_data
@@ -3417,7 +3419,7 @@
 !   The side-chain vector derivatives
       return
       end subroutine int_to_cart
-#if .not. defined(WHAM_RUN) && .not. defined(CLUSTER)
+#if !defined(WHAM_RUN) && !defined(CLUSTER)
 !-----------------------------------------------------------------------------
 ! readrtns_CSA.F
 !-----------------------------------------------------------------------------
@@ -3524,31 +3526,19 @@
 !      if(.not.allocated(dc_norm2)) allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2)      
       if(.not.allocated(dc_norm2)) then
         allocate(dc_norm2(3,0:nres2+2)) !(3,0:maxres2)
-        do i=0,nres2+2
-          dc_norm2(1,i)=0.d0
-          dc_norm2(2,i)=0.d0
-          dc_norm2(3,i)=0.d0
-        enddo
+        dc_norm2(:,:)=0.d0
       endif
 !
 !el      if(.not.allocated(dc_norm)) 
 !elwrite(iout,*) "jestem w alloc geo 1"
       if(.not.allocated(dc_norm)) then
         allocate(dc_norm(3,0:nres2+2)) !(3,0:maxres2)
-        do i=0,nres2+2
-          dc_norm(1,i)=0.d0
-          dc_norm(2,i)=0.d0
-          dc_norm(3,i)=0.d0
-        enddo
+        dc_norm(:,:)=0.d0
       endif
 !elwrite(iout,*) "jestem w alloc geo 1"
       allocate(xloc(3,nres),xrot(3,nres))
 !elwrite(iout,*) "jestem w alloc geo 1"
-      do i=1,nres
-	do j=1,3
-	  xloc(j,i)=0.0D0
-        enddo
-      enddo
+      xloc(:,:)=0.0D0
 !elwrite(iout,*) "jestem w alloc geo 1"
       allocate(dc_work(6*nres)) !(MAXRES6) maxres6=6*maxres
 !      common /rotmat/
@@ -3597,13 +3587,9 @@
 
 #if defined(WHAM_RUN) || defined(CLUSTER)
       allocate(vbld(2*nres))
-      do i=1,2*nres
-        vbld(i)=0.d0
-      enddo
+      vbld(:)=0.d0
       allocate(vbld_inv(2*nres))
-      do i=1,2*nres
-        vbld_inv(i)=0.d0
-      enddo
+      vbld_inv(:)=0.d0
 #endif
 
       return