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Viewing changes to src/bin/optking/bend.h

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/optking/bend.h
 
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/*! \file
 
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    \ingroup OPTKING
 
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    \brief Enter brief description of file here 
 
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*/
 
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#ifndef _psi3_bin_optking_bend_h_
 
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#define _psi3_bin_optking_bend_h_
 
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namespace psi { namespace optking {
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class bend_class {
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    int id;
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        dot_arr(eBA,eBC,3,&dotprod);
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        if (dotprod > 1.0) angle = 0.0;
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        else if (dotprod < -1.0) angle = _pi;
 
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        else if (dotprod < -1.0) angle = 180.0;
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        else angle = acos(dotprod)*180.0/_pi;
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        set_val(i,angle);
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    }
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};
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}} /* namespace psi::optking */
 
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#endif