working gradient for lipid and shielding

[unres4.git] / source / unres / geometry.f90

diff --git a/source/unres/geometry.f90 b/source/unres/geometry.f90
index 7a91cc7..951e8eb 100644 (file)
--- 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).
@@ -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
@@ -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