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Viewing changes to src/smd/smd-subgroups/list_bonds.f

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

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Lines of Context:
src/smd/smd-subgroups/list_bonds.f
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c $Id: list_bonds.f,v 1.1 2008-04-18 17:48:12 marat Exp $
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c
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      SUBROUTINE list_bonds(nbond,ntbond,bondatm)
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      implicit none
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      include 'p_array.inc'
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      include 'p_input.inc'
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      include 'cm_atom.inc'
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      include 'cm_bond.inc'
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      integer i,j,k
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      integer nbond,ntbond,bondatm 
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      dimension bondatm(mxbond,2)
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      ntbond=0
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      do i=1,natms
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       do j=1,nbond
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        if(atmtype(i).eq.bondatm(j,1))then
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         ntbond=ntbond+1
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         if(ntbond.gt.mxbond2)then
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          write(output,*)'Increase mxbond2 to ',ntbond
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          stop
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         endif
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         k=bondatm(j,2)-bondatm(j,1)
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         if(typmol(atmtype(i)).ne.typmol(atmtype(i+k)))then
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          write(output,*)'Bonded atoms must be from the same molecule'
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          stop
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         endif
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         bonlist(ntbond,1)=i
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         bonlist(ntbond,2)=i+k
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         bonlist(ntbond,3)=j
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        endif
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       enddo
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      enddo
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      return
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      END