diff --git a/doc/html/_modules/index.html b/doc/html/_modules/index.html
index 786dbfa9a450066f07d85efaacea98a92c6fe0ca..a6fe610d2108e076dc2d0670304919ea9f17e382 100644
--- a/doc/html/_modules/index.html
+++ b/doc/html/_modules/index.html
@@ -85,8 +85,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/_modules/promod3/core/argcheck.html b/doc/html/_modules/promod3/core/argcheck.html
index e301ec0bbfac64b349d75436afbf68058a89b9c1..fb384b8db28f4c3cb0a22e2a887d9e74429d4b4e 100644
--- a/doc/html/_modules/promod3/core/argcheck.html
+++ b/doc/html/_modules/promod3/core/argcheck.html
@@ -193,8 +193,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/_sources/contributing.txt b/doc/html/_sources/contributing.txt
index 16777995889be1ef15ace977e1f43b2b3da3f940..b9bd37f83a2caf79ad5b82a0da3e5b81bc53da76 100644
--- a/doc/html/_sources/contributing.txt
+++ b/doc/html/_sources/contributing.txt
@@ -189,7 +189,7 @@ the Internet. Nevertheless, here is a short list of most important advices:
   :file:`tests/data`
 * If 'exotic' |python| modules are used, consider making the test aware of the
   possibility that the module is not available
-* Test do not fail on purpose
+* Tests do not fail on purpose
 * No failing tests, that are considered 'this does not affect anything'
 
 To run the whole test suite, ``make check`` is enough. This will also trigger
@@ -359,108 +359,130 @@ top level :file:`CMakeLists.txt`:
 
 .. code-block:: cmake
   :linenos:
-  :emphasize-lines: 83
-
-   #-------------------------------------------------------------------------------
-   # Author: Bienchen
-   #-------------------------------------------------------------------------------
-   # Options to CMake:
-   #    DISABLE_DOCUMENTATION: Don't build documentation, don't search for Sphinx
-   #    DISABLE_DOCTEST: Don't run example code from documentation on 'make check'
-   #    DISABLE_LINKCHECK: Don't test links from documentation on 'make check'
-   # (if documentation is disabled, there is no doctest, linkcheck at all)
-   cmake_minimum_required(VERSION 2.6.4 FATAL_ERROR)
-   set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_SOURCE_DIR}/cmake_support)
-
-   project(PROMOD3 CXX C)
-
-   include(PROMOD3)
-
-   set(PROMOD3_VERSION_MAJOR 0)
-   set(PROMOD3_VERSION_MINOR 1)
-   set(PROMOD3_VERSION_PATCH 0)
-   set(PROMOD3_VERSION_STRING ${PROMOD3_VERSION_MAJOR}.${PROMOD3_VERSION_MINOR}.${PROMOD3_VERSION_PATCH})
-
-   if (CMAKE_COMPILER_IS_GNUCXX)  
-     exec_program(gcc ARGS --version OUTPUT_VARIABLE CMAKE_C_COMPILER_VERSION)
-     if(CMAKE_C_COMPILER_VERSION MATCHES ".*4\\.[5-9].*")
-       set(PROMOD_GCC_45 true)
-     else()
-       set(PROMOD_GCC_45 false)  
-     endif()
-   endif()
-
-   if (OPTIMIZE)
-     set(CMAKE_BUILD_TYPE Release)
-     set(_OPT ON)
-   else()
-      set(CMAKE_BUILD_TYPE Debug)
-      set(_OPT OFF)
-   endif()
-
-   setup_stage()
-   file(MAKE_DIRECTORY ${STAGE_DIR}
-        ${EXECUTABLE_OUTPUT_PATH}
-        ${HEADER_STAGE_PATH}
-        ${LIB_STAGE_PATH}
-        ${LIBEXEC_STAGE_PATH})
-
-   setup_compiler_flags()
-   setup_boost()
-
-   find_package(Python 2.7 REQUIRED)
-   if(NOT DISABLE_DOCUMENTATION)
-     find_package(Sphinx ${PYTHON_VERSION} REQUIRED)
-     set(PYTHON_DOC_URL "https://docs.python.org/${PYTHON_VERSION}")
-     # set this to the URL corresponding to the version of OST you are using
-     set(OST_DOC_URL "http://www.openstructure.org/docs/1.3")
-   endif()
-   find_package(OPENSTRUCTURE 1.4 REQUIRED 
-                COMPONENTS io mol seq seq_alg mol_alg conop)
-   find_package(QMEAN 1.0 REQUIRED)
-
-   if (CMAKE_COMPILER_IS_GNUCXX)
-     # do not write back into cache, otherwise the compile command line gets
-     # expanded with multiple -fno-strict-aliasing flags, triggering a complete
-     # rebuild whenever cmake is run
-     set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -fno-strict-aliasing")
-     if("${CMAKE_CXX_COMPILER_VERSION}" VERSION_GREATER "4.6")
-       set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-attributes")
-     endif("${CMAKE_CXX_COMPILER_VERSION}" VERSION_GREATER "4.6")
-   endif()
-
-   # basic environment
-   include_directories(${Boost_INCLUDE_DIRS}
-                       ${OST_INCLUDE_DIR}
-                       ${QMEAN_INCLUDE_DIR})
-
-   set(FILES_TO_BE_REMOVED ${PROJECT_BINARY_DIR}/stage)
-   set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES
-                                "${FILES_TO_BE_REMOVED}")
-
-   ## sub dirs to be recognised by CMake
-   ## e.g. add_subdirectory(src), subdirs have their own CMakeLists.txt
-   add_subdirectory(config)
-   add_subdirectory(core)
-   add_subdirectory(meld)
-   add_subdirectory(sidechains)
-   add_subdirectory(scripts)
-   add_subdirectory(actions)
-   add_subdirectory(extras)
-   if(NOT DISABLE_DOCUMENTATION)
-     add_changelog_to_doc(FILE "${CMAKE_CURRENT_SOURCE_DIR}/CHANGELOG")
-     add_subdirectory(doc)
-   endif()
-
-   ## report setup
-   message(STATUS "PROMOD3 will be built with the following options:\n"
-           "   OpenStructure (-DOST_ROOT) : ${OST_ROOT}\n"
-           "   QMEAN         (-DQMEAN_ROOT) : ${QMEAN_ROOT}\n"
-           "   Optimized     (-DOPTIMIZE) : ${_OPT}\n"
-           "   Python                     : ${PYTHON_BINARY}\n")
+  :emphasize-lines: 103
+
+  #-------------------------------------------------------------------------------
+  # Author: Bienchen
+  #-------------------------------------------------------------------------------
+  # Options to CMake:
+  #    DISABLE_DOCUMENTATION: Don't build documentation, don't search for Sphinx
+  #    DISABLE_DOCTEST: Don't run example code from documentation on 'make check'
+  #    DISABLE_LINKCHECK: Don't test links from documentation on 'make check'
+  # (if documentation is disabled, there is no doctest, linkcheck at all)
+  cmake_minimum_required(VERSION 2.6.4 FATAL_ERROR)
+  set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} ${CMAKE_SOURCE_DIR}/cmake_support)
+
+  project(ProMod3 CXX C)
+
+  include(PROMOD3)
+
+  set(PROMOD3_VERSION_MAJOR 0)
+  set(PROMOD3_VERSION_MINOR 1)
+  set(PROMOD3_VERSION_PATCH 0)
+  set(PROMOD3_VERSION_STRING ${PROMOD3_VERSION_MAJOR}.${PROMOD3_VERSION_MINOR}.${PROMOD3_VERSION_PATCH})
+
+  option(DISABLE_DOCUMENTATION "Do not build documentation" OFF)
+  option(DISABLE_DISABLE_DOCTEST "Do not check examples in documentation" OFF)
+  option(DISABLE_DISABLE_LINKCHECK "Do not check links in the documentation" OFF)
+
+  if (CMAKE_COMPILER_IS_GNUCXX)
+    exec_program(gcc ARGS --version OUTPUT_VARIABLE CMAKE_C_COMPILER_VERSION)
+    if(CMAKE_C_COMPILER_VERSION MATCHES ".*4\\.[5-9].*")
+      set(PROMOD_GCC_45 true)
+    else()
+      set(PROMOD_GCC_45 false)
+    endif()
+  endif()
+
+  if (OPTIMIZE)
+    set(CMAKE_BUILD_TYPE Release)
+    set(_OPT ON)
+  else()
+     set(CMAKE_BUILD_TYPE Debug)
+     set(_OPT OFF)
+  endif()
+
+  setup_stage()
+  file(MAKE_DIRECTORY ${STAGE_DIR}
+       ${EXECUTABLE_OUTPUT_PATH}
+       ${HEADER_STAGE_PATH}
+       ${LIB_STAGE_PATH}
+       ${LIBEXEC_STAGE_PATH})
+
+  setup_compiler_flags()
+  setup_boost()
+
+  find_package(Python 2.7 REQUIRED)
+  if(NOT DISABLE_DOCUMENTATION)
+    find_package(Sphinx ${PYTHON_VERSION} REQUIRED)
+    set(PYTHON_DOC_URL "https://docs.python.org/${PYTHON_VERSION}")
+    # set this to the URL corresponding to the version of OST you are using
+    set(OST_DOC_URL "http://www.openstructure.org/docs/1.3")
+  endif()
+  find_package(OPENSTRUCTURE 1.4 REQUIRED
+               COMPONENTS io mol seq seq_alg mol_alg conop)
+  find_package(QMEAN 1.0 REQUIRED)
+
+  #The KIC loop closing algorithm requires a solver for a generalized eigen
+  #problem. Eigen3 would provide such a solver, but only allows to extract
+  #the resulting eigenvalues and not the eigenvectors.
+  #As soon as there is an Eigen3 release with the required functionality,
+  #The Lapack dependency can be dropped.
+  find_package(LAPACK)
+
+  if (CMAKE_COMPILER_IS_GNUCXX)
+    # do not write back into cache, otherwise the compile command line gets
+    # expanded with multiple -fno-strict-aliasing flags, triggering a complete
+    # rebuild whenever cmake is run
+    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_RELEASE} -fno-strict-aliasing")
+    if("${CMAKE_CXX_COMPILER_VERSION}" VERSION_GREATER "4.6")
+      set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wno-attributes")
+    endif("${CMAKE_CXX_COMPILER_VERSION}" VERSION_GREATER "4.6")
+  endif()
+
+  # additional packages/ headers/ etc.
+  #  Eigen3 is mandatory right now but may vanish once OST switches to the same
+  #  version.
+  find_package(Eigen3 3.2.1 REQUIRED)
+  if(NOT EIGEN3_FOUND)
+    message(FATAL_ERROR "Eigen3 is essential for building ${PROJECT_NAME}.")
+  endif()
+
+  # basic environment
+  include_directories(${Boost_INCLUDE_DIRS}
+                      ${OST_INCLUDE_DIR}
+                      ${QMEAN_INCLUDE_DIR}
+                      ${EIGEN3_INCLUDE_DIR})
+
+  set(FILES_TO_BE_REMOVED ${PROJECT_BINARY_DIR}/stage)
+  set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES
+                               "${FILES_TO_BE_REMOVED}")
+
+  ## sub dirs to be recognised by CMake
+  ## e.g. add_subdirectory(src), subdirs have their own CMakeLists.txt
+  add_subdirectory(config)
+  add_subdirectory(core)
+  add_subdirectory(meld)
+  add_subdirectory(sidechains)
+  add_subdirectory(loop)
+  add_subdirectory(scripts)
+  add_subdirectory(actions)
+  add_subdirectory(extras)
+  if(NOT DISABLE_DOCUMENTATION)
+    add_changelog_to_doc(FILE "${CMAKE_CURRENT_SOURCE_DIR}/CHANGELOG")
+    add_subdirectory(doc)
+  endif()
+
+  ## report setup
+  message(STATUS "${PROJECT_NAME} will be built with the following options:\n"
+          "   OpenStructure (-DOST_ROOT) : ${OST_ROOT}\n"
+          "   QMEAN         (-DQMEAN_ROOT) : ${QMEAN_ROOT}\n"
+          "   Optimized     (-DOPTIMIZE) : ${_OPT}\n"
+          "   Python                     : ${PYTHON_BINARY}\n"
+          "   Eigen3                     : ${EIGEN3_INCLUDE_DIR}\n")
 
 All that needs to be done for |cmake| to recognise your module is adding its
-directory as shown in line 83.
+directory as shown in line 103.
 
 This was the final step to set up the build system. Running |cmake| at this
 point would create the build environment in place. But building software in
diff --git a/doc/html/_static/basic.css b/doc/html/_static/basic.css
index a04c8e13727d62c67fa6364f16e3ac28115c7a79..967e36ce05f3933b61037c1ddbf5bffcf23d2176 100644
--- a/doc/html/_static/basic.css
+++ b/doc/html/_static/basic.css
@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- basic theme.
  *
- * :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -89,6 +89,7 @@ div.sphinxsidebar #searchbox input[type="submit"] {
 
 img {
     border: 0;
+    max-width: 100%;
 }
 
 /* -- search page ----------------------------------------------------------- */
@@ -401,10 +402,6 @@ dl.glossary dt {
     margin: 0;
 }
 
-.refcount {
-    color: #060;
-}
-
 .optional {
     font-size: 1.3em;
 }
diff --git a/doc/html/_static/default.css b/doc/html/_static/default.css
index e534a07802b94d88019ee1b61e28541e6fc05856..5f1399abd5d85bc2519ad8f3a0c266cfa51fd2a4 100644
--- a/doc/html/_static/default.css
+++ b/doc/html/_static/default.css
@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- default theme.
  *
- * :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
diff --git a/doc/html/_static/doctools.js b/doc/html/_static/doctools.js
index 8614442ebe8ad266d77621d08295d7de77c952cd..c5455c905dcf5323dc6bd0ac8b93c3851daeeecd 100644
--- a/doc/html/_static/doctools.js
+++ b/doc/html/_static/doctools.js
@@ -4,7 +4,7 @@
  *
  * Sphinx JavaScript utilities for all documentation.
  *
- * :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -168,6 +168,9 @@ var Documentation = {
     var terms = (params.highlight) ? params.highlight[0].split(/\s+/) : [];
     if (terms.length) {
       var body = $('div.body');
+      if (!body.length) {
+        body = $('body');
+      }
       window.setTimeout(function() {
         $.each(terms, function() {
           body.highlightText(this.toLowerCase(), 'highlighted');
diff --git a/doc/html/_static/jquery.js b/doc/html/_static/jquery.js
index 198b3ff07d801dffa2c42fcf3b67eb3295eef85f..83589daa707a25a1fb3e4112075d382e9a1611ab 100644
--- a/doc/html/_static/jquery.js
+++ b/doc/html/_static/jquery.js
@@ -1,4 +1,2 @@
-/*! jQuery v1.7.1 jquery.com | jquery.org/license */
-(function(a,b){function cy(a){return f.isWindow(a)?a:a.nodeType===9?a.defaultView||a.parentWindow:!1}function cv(a){if(!ck[a]){var b=c.body,d=f("<"+a+">").appendTo(b),e=d.css("display");d.remove();if(e==="none"||e===""){cl||(cl=c.createElement("iframe"),cl.frameBorder=cl.width=cl.height=0),b.appendChild(cl);if(!cm||!cl.createElement)cm=(cl.contentWindow||cl.contentDocument).document,cm.write((c.compatMode==="CSS1Compat"?"<!doctype html>":"")+"<html><body>"),cm.close();d=cm.createElement(a),cm.body.appendChild(d),e=f.css(d,"display"),b.removeChild(cl)}ck[a]=e}return ck[a]}function cu(a,b){var c={};f.each(cq.concat.apply([],cq.slice(0,b)),function(){c[this]=a});return c}function ct(){cr=b}function cs(){setTimeout(ct,0);return cr=f.now()}function cj(){try{return new a.ActiveXObject("Microsoft.XMLHTTP")}catch(b){}}function ci(){try{return new a.XMLHttpRequest}catch(b){}}function cc(a,c){a.dataFilter&&(c=a.dataFilter(c,a.dataType));var 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\ No newline at end of file
diff --git a/doc/html/_static/searchtools.js b/doc/html/_static/searchtools.js
index 56676b25be8e5307fd607bd01f212ff72456a705..6e1f06bd1b9b1e3969cbd453a4ed16eb31f7977d 100644
--- a/doc/html/_static/searchtools.js
+++ b/doc/html/_static/searchtools.js
@@ -4,7 +4,7 @@
  *
  * Sphinx JavaScript utilties for the full-text search.
  *
- * :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -330,13 +330,13 @@ var Search = {
           objectterms.push(tmp[i].toLowerCase());
       }
 
-      if ($u.indexOf(stopwords, tmp[i]) != -1 || tmp[i].match(/^\d+$/) ||
+      if ($u.indexOf(stopwords, tmp[i].toLowerCase()) != -1 || tmp[i].match(/^\d+$/) ||
           tmp[i] === "") {
         // skip this "word"
         continue;
       }
       // stem the word
-      var word = stemmer.stemWord(tmp[i]).toLowerCase();
+      var word = stemmer.stemWord(tmp[i].toLowerCase());
       var toAppend;
       // select the correct list
       if (word[0] == '-') {
@@ -550,7 +550,7 @@ var Search = {
     for (i = 0; i < searchterms.length; i++) {
       var word = searchterms[i];
       // no match but word was a required one
-      if (!(files = terms[word]))
+      if ((files = terms[word]) === undefined)
         break;
       if (files.length === undefined) {
         files = [files];
diff --git a/doc/html/_static/sidebar.js b/doc/html/_static/sidebar.js
index 5adf8952297c2ea094b95d1ecf6363f665d5d07a..4f09a0df1f433af4e045a62871ebb12169557710 100644
--- a/doc/html/_static/sidebar.js
+++ b/doc/html/_static/sidebar.js
@@ -16,7 +16,7 @@
  * Once the browser is closed the cookie is deleted and the position
  * reset to the default (expanded).
  *
- * :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -142,7 +142,7 @@ $(function() {
     var items = document.cookie.split(';');
     for(var k=0; k<items.length; k++) {
       var key_val = items[k].split('=');
-      var key = key_val[0];
+      var key = key_val[0].replace(/ /, "");  // strip leading spaces
       if (key == 'sidebar') {
         var value = key_val[1];
         if ((value == 'collapsed') && (!sidebar_is_collapsed()))
diff --git a/doc/html/_static/websupport.js b/doc/html/_static/websupport.js
index 19fcda5647b4c91f66bd99c653c15475ec86fcc2..71c0a1364aa3074b12315515f53be3694fd632c4 100644
--- a/doc/html/_static/websupport.js
+++ b/doc/html/_static/websupport.js
@@ -4,7 +4,7 @@
  *
  * sphinx.websupport utilties for all documentation.
  *
- * :copyright: Copyright 2007-2013 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2014 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
diff --git a/doc/html/buildsystem.html b/doc/html/buildsystem.html
index 9255a447d0e0ed1c6131e17c5d559792aa2e4cc7..ba044996fd463d1e8cb312396d164624bc9083e0 100644
--- a/doc/html/buildsystem.html
+++ b/doc/html/buildsystem.html
@@ -212,8 +212,8 @@ builder</li>
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 11 11:59, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 15:50, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/changelog.html b/doc/html/changelog.html
index 57c85fd1c70c30a252b01e7c5620f121c8baf32f..15117151827e6038321e4d9f8a9b8a9a3094d9fd 100644
--- a/doc/html/changelog.html
+++ b/doc/html/changelog.html
@@ -127,8 +127,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 11 08:42, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 15:50, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/contributing.html b/doc/html/contributing.html
index 8536f4005ac653e9b187b97a56e628ebcc72358b..53a7130141e00994bd7ebe9d59a06b60a8c215f6 100644
--- a/doc/html/contributing.html
+++ b/doc/html/contributing.html
@@ -218,7 +218,7 @@ the Internet. Nevertheless, here is a short list of most important advices:</p>
 <tt class="file docutils literal"><span class="pre">tests/data</span></tt></li>
 <li>If &#8216;exotic&#8217; Python modules are used, consider making the test aware of the
 possibility that the module is not available</li>
-<li>Test do not fail on purpose</li>
+<li>Tests do not fail on purpose</li>
 <li>No failing tests, that are considered &#8216;this does not affect anything&#8217;</li>
 </ul>
 <p>To run the whole test suite, <tt class="docutils literal"><span class="pre">make</span> <span class="pre">check</span></tt> is enough. This will also trigger
@@ -362,203 +362,247 @@ your project would be added as a module <tt class="docutils literal"><span class
 Python package tree.</p>
 <p>The final step towards CMake is to register your module&#8217;s directory in the
 top level <tt class="file docutils literal"><span class="pre">CMakeLists.txt</span></tt>:</p>
-<div class="highlight-cmake"><table class="highlighttable"><tr><td class="linenos"><div class="linenodiv"><pre> 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
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-97</pre></div></td><td class="code"><div class="highlight"><pre> <span class="c">#-------------------------------------------------------------------------------</span>
- <span class="c"># Author: Bienchen</span>
- <span class="c">#-------------------------------------------------------------------------------</span>
- <span class="c"># Options to CMake:</span>
- <span class="c">#    DISABLE_DOCUMENTATION: Don&#39;t build documentation, don&#39;t search for Sphinx</span>
- <span class="c">#    DISABLE_DOCTEST: Don&#39;t run example code from documentation on &#39;make check&#39;</span>
- <span class="c">#    DISABLE_LINKCHECK: Don&#39;t test links from documentation on &#39;make check&#39;</span>
- <span class="c"># (if documentation is disabled, there is no doctest, linkcheck at all)</span>
- <span class="nb">cmake_minimum_required</span><span class="p">(</span><span class="s">VERSION</span> <span class="s">2.6.4</span> <span class="s">FATAL_ERROR</span><span class="p">)</span>
- <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_MODULE_PATH</span> <span class="o">${</span><span class="nv">CMAKE_MODULE_PATH</span><span class="o">}</span> <span class="o">${</span><span class="nv">CMAKE_SOURCE_DIR</span><span class="o">}</span><span class="s">/cmake_support</span><span class="p">)</span>
+<div class="highlight-cmake"><table class="highlighttable"><tr><td class="linenos"><div class="linenodiv"><pre>  1
+  2
+  3
+  4
+  5
+  6
+  7
+  8
+  9
+ 10
+ 11
+ 12
+ 13
+ 14
+ 15
+ 16
+ 17
+ 18
+ 19
+ 20
+ 21
+ 22
+ 23
+ 24
+ 25
+ 26
+ 27
+ 28
+ 29
+ 30
+ 31
+ 32
+ 33
+ 34
+ 35
+ 36
+ 37
+ 38
+ 39
+ 40
+ 41
+ 42
+ 43
+ 44
+ 45
+ 46
+ 47
+ 48
+ 49
+ 50
+ 51
+ 52
+ 53
+ 54
+ 55
+ 56
+ 57
+ 58
+ 59
+ 60
+ 61
+ 62
+ 63
+ 64
+ 65
+ 66
+ 67
+ 68
+ 69
+ 70
+ 71
+ 72
+ 73
+ 74
+ 75
+ 76
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+ 78
+ 79
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+ 81
+ 82
+ 83
+ 84
+ 85
+ 86
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+ 88
+ 89
+ 90
+ 91
+ 92
+ 93
+ 94
+ 95
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+ 97
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+ 99
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+111
+112
+113
+114
+115
+116
+117
+118
+119</pre></div></td><td class="code"><div class="highlight"><pre><span class="c">#-------------------------------------------------------------------------------</span>
+<span class="c"># Author: Bienchen</span>
+<span class="c">#-------------------------------------------------------------------------------</span>
+<span class="c"># Options to CMake:</span>
+<span class="c">#    DISABLE_DOCUMENTATION: Don&#39;t build documentation, don&#39;t search for Sphinx</span>
+<span class="c">#    DISABLE_DOCTEST: Don&#39;t run example code from documentation on &#39;make check&#39;</span>
+<span class="c">#    DISABLE_LINKCHECK: Don&#39;t test links from documentation on &#39;make check&#39;</span>
+<span class="c"># (if documentation is disabled, there is no doctest, linkcheck at all)</span>
+<span class="nb">cmake_minimum_required</span><span class="p">(</span><span class="s">VERSION</span> <span class="s">2.6.4</span> <span class="s">FATAL_ERROR</span><span class="p">)</span>
+<span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_MODULE_PATH</span> <span class="o">${</span><span class="nv">CMAKE_MODULE_PATH</span><span class="o">}</span> <span class="o">${</span><span class="nv">CMAKE_SOURCE_DIR</span><span class="o">}</span><span class="s">/cmake_support</span><span class="p">)</span>
+
+<span class="nb">project</span><span class="p">(</span><span class="s">ProMod3</span> <span class="s">CXX</span> <span class="s">C</span><span class="p">)</span>
 
- <span class="nb">project</span><span class="p">(</span><span class="s">PROMOD3</span> <span class="s">CXX</span> <span class="s">C</span><span class="p">)</span>
+<span class="nb">include</span><span class="p">(</span><span class="s">PROMOD3</span><span class="p">)</span>
 
- <span class="nb">include</span><span class="p">(</span><span class="s">PROMOD3</span><span class="p">)</span>
+<span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_MAJOR</span> <span class="s">0</span><span class="p">)</span>
+<span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_MINOR</span> <span class="s">1</span><span class="p">)</span>
+<span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_PATCH</span> <span class="s">0</span><span class="p">)</span>
+<span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_STRING</span> <span class="o">${</span><span class="nv">PROMOD3_VERSION_MAJOR</span><span class="o">}</span><span class="s">.</span><span class="o">${</span><span class="nv">PROMOD3_VERSION_MINOR</span><span class="o">}</span><span class="s">.</span><span class="o">${</span><span class="nv">PROMOD3_VERSION_PATCH</span><span class="o">}</span><span class="p">)</span>
 
- <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_MAJOR</span> <span class="s">0</span><span class="p">)</span>
- <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_MINOR</span> <span class="s">1</span><span class="p">)</span>
- <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_PATCH</span> <span class="s">0</span><span class="p">)</span>
- <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD3_VERSION_STRING</span> <span class="o">${</span><span class="nv">PROMOD3_VERSION_MAJOR</span><span class="o">}</span><span class="s">.</span><span class="o">${</span><span class="nv">PROMOD3_VERSION_MINOR</span><span class="o">}</span><span class="s">.</span><span class="o">${</span><span class="nv">PROMOD3_VERSION_PATCH</span><span class="o">}</span><span class="p">)</span>
+<span class="nb">option</span><span class="p">(</span><span class="s">DISABLE_DOCUMENTATION</span> <span class="s2">&quot;Do not build documentation&quot;</span> <span class="s">OFF</span><span class="p">)</span>
+<span class="nb">option</span><span class="p">(</span><span class="s">DISABLE_DISABLE_DOCTEST</span> <span class="s2">&quot;Do not check examples in documentation&quot;</span> <span class="s">OFF</span><span class="p">)</span>
+<span class="nb">option</span><span class="p">(</span><span class="s">DISABLE_DISABLE_LINKCHECK</span> <span class="s2">&quot;Do not check links in the documentation&quot;</span> <span class="s">OFF</span><span class="p">)</span>
 
- <span class="nb">if</span> <span class="p">(</span><span class="s">CMAKE_COMPILER_IS_GNUCXX</span><span class="p">)</span>
-   <span class="nb">exec_program</span><span class="p">(</span><span class="s">gcc</span> <span class="s">ARGS</span> <span class="s">--version</span> <span class="s">OUTPUT_VARIABLE</span> <span class="s">CMAKE_C_COMPILER_VERSION</span><span class="p">)</span>
-   <span class="nb">if</span><span class="p">(</span><span class="s">CMAKE_C_COMPILER_VERSION</span> <span class="s">MATCHES</span> <span class="s2">&quot;.*4\\.[5-9].*&quot;</span><span class="p">)</span>
-     <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD_GCC_45</span> <span class="s">true</span><span class="p">)</span>
-   <span class="nb">else</span><span class="p">()</span>
-     <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD_GCC_45</span> <span class="s">false</span><span class="p">)</span>
-   <span class="nb">endif</span><span class="p">()</span>
- <span class="nb">endif</span><span class="p">()</span>
+<span class="nb">if</span> <span class="p">(</span><span class="s">CMAKE_COMPILER_IS_GNUCXX</span><span class="p">)</span>
+  <span class="nb">exec_program</span><span class="p">(</span><span class="s">gcc</span> <span class="s">ARGS</span> <span class="s">--version</span> <span class="s">OUTPUT_VARIABLE</span> <span class="s">CMAKE_C_COMPILER_VERSION</span><span class="p">)</span>
+  <span class="nb">if</span><span class="p">(</span><span class="s">CMAKE_C_COMPILER_VERSION</span> <span class="s">MATCHES</span> <span class="s2">&quot;.*4\\.[5-9].*&quot;</span><span class="p">)</span>
+    <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD_GCC_45</span> <span class="s">true</span><span class="p">)</span>
+  <span class="nb">else</span><span class="p">()</span>
+    <span class="nb">set</span><span class="p">(</span><span class="s">PROMOD_GCC_45</span> <span class="s">false</span><span class="p">)</span>
+  <span class="nb">endif</span><span class="p">()</span>
+<span class="nb">endif</span><span class="p">()</span>
 
- <span class="nb">if</span> <span class="p">(</span><span class="s">OPTIMIZE</span><span class="p">)</span>
-   <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_BUILD_TYPE</span> <span class="s">Release</span><span class="p">)</span>
-   <span class="nb">set</span><span class="p">(</span><span class="s">_OPT</span> <span class="s">ON</span><span class="p">)</span>
- <span class="nb">else</span><span class="p">()</span>
-    <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_BUILD_TYPE</span> <span class="s">Debug</span><span class="p">)</span>
-    <span class="nb">set</span><span class="p">(</span><span class="s">_OPT</span> <span class="s">OFF</span><span class="p">)</span>
- <span class="nb">endif</span><span class="p">()</span>
+<span class="nb">if</span> <span class="p">(</span><span class="s">OPTIMIZE</span><span class="p">)</span>
+  <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_BUILD_TYPE</span> <span class="s">Release</span><span class="p">)</span>
+  <span class="nb">set</span><span class="p">(</span><span class="s">_OPT</span> <span class="s">ON</span><span class="p">)</span>
+<span class="nb">else</span><span class="p">()</span>
+   <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_BUILD_TYPE</span> <span class="s">Debug</span><span class="p">)</span>
+   <span class="nb">set</span><span class="p">(</span><span class="s">_OPT</span> <span class="s">OFF</span><span class="p">)</span>
+<span class="nb">endif</span><span class="p">()</span>
 
- <span class="nb">setup_stage</span><span class="p">()</span>
- <span class="nb">file</span><span class="p">(</span><span class="s">MAKE_DIRECTORY</span> <span class="o">${</span><span class="nv">STAGE_DIR</span><span class="o">}</span>
-      <span class="o">${</span><span class="nv">EXECUTABLE_OUTPUT_PATH</span><span class="o">}</span>
-      <span class="o">${</span><span class="nv">HEADER_STAGE_PATH</span><span class="o">}</span>
-      <span class="o">${</span><span class="nv">LIB_STAGE_PATH</span><span class="o">}</span>
-      <span class="o">${</span><span class="nv">LIBEXEC_STAGE_PATH</span><span class="o">}</span><span class="p">)</span>
+<span class="nb">setup_stage</span><span class="p">()</span>
+<span class="nb">file</span><span class="p">(</span><span class="s">MAKE_DIRECTORY</span> <span class="o">${</span><span class="nv">STAGE_DIR</span><span class="o">}</span>
+     <span class="o">${</span><span class="nv">EXECUTABLE_OUTPUT_PATH</span><span class="o">}</span>
+     <span class="o">${</span><span class="nv">HEADER_STAGE_PATH</span><span class="o">}</span>
+     <span class="o">${</span><span class="nv">LIB_STAGE_PATH</span><span class="o">}</span>
+     <span class="o">${</span><span class="nv">LIBEXEC_STAGE_PATH</span><span class="o">}</span><span class="p">)</span>
 
- <span class="nb">setup_compiler_flags</span><span class="p">()</span>
- <span class="nb">setup_boost</span><span class="p">()</span>
+<span class="nb">setup_compiler_flags</span><span class="p">()</span>
+<span class="nb">setup_boost</span><span class="p">()</span>
 
- <span class="nb">find_package</span><span class="p">(</span><span class="s">Python</span> <span class="s">2.7</span> <span class="s">REQUIRED</span><span class="p">)</span>
- <span class="nb">if</span><span class="p">(</span><span class="s">NOT</span> <span class="s">DISABLE_DOCUMENTATION</span><span class="p">)</span>
-   <span class="nb">find_package</span><span class="p">(</span><span class="s">Sphinx</span> <span class="o">${</span><span class="nv">PYTHON_VERSION</span><span class="o">}</span> <span class="s">REQUIRED</span><span class="p">)</span>
-   <span class="nb">set</span><span class="p">(</span><span class="s">PYTHON_DOC_URL</span> <span class="s2">&quot;https://docs.python.org/${PYTHON_VERSION}&quot;</span><span class="p">)</span>
-   <span class="c"># set this to the URL corresponding to the version of OST you are using</span>
-   <span class="nb">set</span><span class="p">(</span><span class="s">OST_DOC_URL</span> <span class="s2">&quot;http://www.openstructure.org/docs/1.3&quot;</span><span class="p">)</span>
- <span class="nb">endif</span><span class="p">()</span>
- <span class="nb">find_package</span><span class="p">(</span><span class="s">OPENSTRUCTURE</span> <span class="s">1.4</span> <span class="s">REQUIRED</span>
-              <span class="s">COMPONENTS</span> <span class="s">io</span> <span class="s">mol</span> <span class="s">seq</span> <span class="s">seq_alg</span> <span class="s">mol_alg</span> <span class="s">conop</span><span class="p">)</span>
- <span class="nb">find_package</span><span class="p">(</span><span class="s">QMEAN</span> <span class="s">1.0</span> <span class="s">REQUIRED</span><span class="p">)</span>
+<span class="nb">find_package</span><span class="p">(</span><span class="s">Python</span> <span class="s">2.7</span> <span class="s">REQUIRED</span><span class="p">)</span>
+<span class="nb">if</span><span class="p">(</span><span class="s">NOT</span> <span class="s">DISABLE_DOCUMENTATION</span><span class="p">)</span>
+  <span class="nb">find_package</span><span class="p">(</span><span class="s">Sphinx</span> <span class="o">${</span><span class="nv">PYTHON_VERSION</span><span class="o">}</span> <span class="s">REQUIRED</span><span class="p">)</span>
+  <span class="nb">set</span><span class="p">(</span><span class="s">PYTHON_DOC_URL</span> <span class="s2">&quot;https://docs.python.org/${PYTHON_VERSION}&quot;</span><span class="p">)</span>
+  <span class="c"># set this to the URL corresponding to the version of OST you are using</span>
+  <span class="nb">set</span><span class="p">(</span><span class="s">OST_DOC_URL</span> <span class="s2">&quot;http://www.openstructure.org/docs/1.3&quot;</span><span class="p">)</span>
+<span class="nb">endif</span><span class="p">()</span>
+<span class="nb">find_package</span><span class="p">(</span><span class="s">OPENSTRUCTURE</span> <span class="s">1.4</span> <span class="s">REQUIRED</span>
+             <span class="s">COMPONENTS</span> <span class="s">io</span> <span class="s">mol</span> <span class="s">seq</span> <span class="s">seq_alg</span> <span class="s">mol_alg</span> <span class="s">conop</span><span class="p">)</span>
+<span class="nb">find_package</span><span class="p">(</span><span class="s">QMEAN</span> <span class="s">1.0</span> <span class="s">REQUIRED</span><span class="p">)</span>
 
- <span class="nb">if</span> <span class="p">(</span><span class="s">CMAKE_COMPILER_IS_GNUCXX</span><span class="p">)</span>
-   <span class="c"># do not write back into cache, otherwise the compile command line gets</span>
-   <span class="c"># expanded with multiple -fno-strict-aliasing flags, triggering a complete</span>
-   <span class="c"># rebuild whenever cmake is run</span>
-   <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_CXX_FLAGS_RELEASE</span> <span class="s2">&quot;${CMAKE_CXX_FLAGS_RELEASE} -fno-strict-aliasing&quot;</span><span class="p">)</span>
-   <span class="nb">if</span><span class="p">(</span><span class="s2">&quot;${CMAKE_CXX_COMPILER_VERSION}&quot;</span> <span class="s">VERSION_GREATER</span> <span class="s2">&quot;4.6&quot;</span><span class="p">)</span>
-     <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_CXX_FLAGS</span> <span class="s2">&quot;${CMAKE_CXX_FLAGS} -Wno-attributes&quot;</span><span class="p">)</span>
-   <span class="nb">endif</span><span class="p">(</span><span class="s2">&quot;${CMAKE_CXX_COMPILER_VERSION}&quot;</span> <span class="s">VERSION_GREATER</span> <span class="s2">&quot;4.6&quot;</span><span class="p">)</span>
- <span class="nb">endif</span><span class="p">()</span>
+<span class="c">#The KIC loop closing algorithm requires a solver for a generalized eigen</span>
+<span class="c">#problem. Eigen3 would provide such a solver, but only allows to extract</span>
+<span class="c">#the resulting eigenvalues and not the eigenvectors.</span>
+<span class="c">#As soon as there is an Eigen3 release with the required functionality,</span>
+<span class="c">#The Lapack dependency can be dropped.</span>
+<span class="nb">find_package</span><span class="p">(</span><span class="s">LAPACK</span><span class="p">)</span>
 
- <span class="c"># basic environment</span>
- <span class="nb">include_directories</span><span class="p">(</span><span class="o">${</span><span class="nv">Boost_INCLUDE_DIRS</span><span class="o">}</span>
-                     <span class="o">${</span><span class="nv">OST_INCLUDE_DIR</span><span class="o">}</span>
-                     <span class="o">${</span><span class="nv">QMEAN_INCLUDE_DIR</span><span class="o">}</span><span class="p">)</span>
+<span class="nb">if</span> <span class="p">(</span><span class="s">CMAKE_COMPILER_IS_GNUCXX</span><span class="p">)</span>
+  <span class="c"># do not write back into cache, otherwise the compile command line gets</span>
+  <span class="c"># expanded with multiple -fno-strict-aliasing flags, triggering a complete</span>
+  <span class="c"># rebuild whenever cmake is run</span>
+  <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_CXX_FLAGS_RELEASE</span> <span class="s2">&quot;${CMAKE_CXX_FLAGS_RELEASE} -fno-strict-aliasing&quot;</span><span class="p">)</span>
+  <span class="nb">if</span><span class="p">(</span><span class="s2">&quot;${CMAKE_CXX_COMPILER_VERSION}&quot;</span> <span class="s">VERSION_GREATER</span> <span class="s2">&quot;4.6&quot;</span><span class="p">)</span>
+    <span class="nb">set</span><span class="p">(</span><span class="s">CMAKE_CXX_FLAGS</span> <span class="s2">&quot;${CMAKE_CXX_FLAGS} -Wno-attributes&quot;</span><span class="p">)</span>
+  <span class="nb">endif</span><span class="p">(</span><span class="s2">&quot;${CMAKE_CXX_COMPILER_VERSION}&quot;</span> <span class="s">VERSION_GREATER</span> <span class="s2">&quot;4.6&quot;</span><span class="p">)</span>
+<span class="nb">endif</span><span class="p">()</span>
 
- <span class="nb">set</span><span class="p">(</span><span class="s">FILES_TO_BE_REMOVED</span> <span class="o">${</span><span class="nv">PROJECT_BINARY_DIR</span><span class="o">}</span><span class="s">/stage</span><span class="p">)</span>
- <span class="nb">set_directory_properties</span><span class="p">(</span><span class="s">PROPERTIES</span> <span class="s">ADDITIONAL_MAKE_CLEAN_FILES</span>
-                              <span class="s2">&quot;${FILES_TO_BE_REMOVED}&quot;</span><span class="p">)</span>
+<span class="c"># additional packages/ headers/ etc.</span>
+<span class="c">#  Eigen3 is mandatory right now but may vanish once OST switches to the same</span>
+<span class="c">#  version.</span>
+<span class="nb">find_package</span><span class="p">(</span><span class="s">Eigen3</span> <span class="s">3.2.1</span> <span class="s">REQUIRED</span><span class="p">)</span>
+<span class="nb">if</span><span class="p">(</span><span class="s">NOT</span> <span class="s">EIGEN3_FOUND</span><span class="p">)</span>
+  <span class="nb">message</span><span class="p">(</span><span class="s">FATAL_ERROR</span> <span class="s2">&quot;Eigen3 is essential for building ${PROJECT_NAME}.&quot;</span><span class="p">)</span>
+<span class="nb">endif</span><span class="p">()</span>
 
- <span class="c">## sub dirs to be recognised by CMake</span>
- <span class="c">## e.g. add_subdirectory(src), subdirs have their own CMakeLists.txt</span>
- <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">config</span><span class="p">)</span>
- <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">core</span><span class="p">)</span>
- <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">meld</span><span class="p">)</span>
-<span class="hll"> <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">sidechains</span><span class="p">)</span>
-</span> <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">scripts</span><span class="p">)</span>
- <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">actions</span><span class="p">)</span>
- <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">extras</span><span class="p">)</span>
- <span class="nb">if</span><span class="p">(</span><span class="s">NOT</span> <span class="s">DISABLE_DOCUMENTATION</span><span class="p">)</span>
-   <span class="nb">add_changelog_to_doc</span><span class="p">(</span><span class="s">FILE</span> <span class="s2">&quot;${CMAKE_CURRENT_SOURCE_DIR}/CHANGELOG&quot;</span><span class="p">)</span>
-   <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">doc</span><span class="p">)</span>
- <span class="nb">endif</span><span class="p">()</span>
+<span class="c"># basic environment</span>
+<span class="nb">include_directories</span><span class="p">(</span><span class="o">${</span><span class="nv">Boost_INCLUDE_DIRS</span><span class="o">}</span>
+                    <span class="o">${</span><span class="nv">OST_INCLUDE_DIR</span><span class="o">}</span>
+                    <span class="o">${</span><span class="nv">QMEAN_INCLUDE_DIR</span><span class="o">}</span>
+                    <span class="o">${</span><span class="nv">EIGEN3_INCLUDE_DIR</span><span class="o">}</span><span class="p">)</span>
 
- <span class="c">## report setup</span>
- <span class="nb">message</span><span class="p">(</span><span class="s">STATUS</span> <span class="s2">&quot;PROMOD3 will be built with the following options:\n&quot;</span>
-         <span class="s2">&quot;   OpenStructure (-DOST_ROOT) : ${OST_ROOT}\n&quot;</span>
-         <span class="s2">&quot;   QMEAN         (-DQMEAN_ROOT) : ${QMEAN_ROOT}\n&quot;</span>
-         <span class="s2">&quot;   Optimized     (-DOPTIMIZE) : ${_OPT}\n&quot;</span>
-         <span class="s2">&quot;   Python                     : ${PYTHON_BINARY}\n&quot;</span><span class="p">)</span>
+<span class="nb">set</span><span class="p">(</span><span class="s">FILES_TO_BE_REMOVED</span> <span class="o">${</span><span class="nv">PROJECT_BINARY_DIR</span><span class="o">}</span><span class="s">/stage</span><span class="p">)</span>
+<span class="nb">set_directory_properties</span><span class="p">(</span><span class="s">PROPERTIES</span> <span class="s">ADDITIONAL_MAKE_CLEAN_FILES</span>
+                             <span class="s2">&quot;${FILES_TO_BE_REMOVED}&quot;</span><span class="p">)</span>
+
+<span class="c">## sub dirs to be recognised by CMake</span>
+<span class="c">## e.g. add_subdirectory(src), subdirs have their own CMakeLists.txt</span>
+<span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">config</span><span class="p">)</span>
+<span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">core</span><span class="p">)</span>
+<span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">meld</span><span class="p">)</span>
+<span class="hll"><span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">sidechains</span><span class="p">)</span>
+</span><span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">loop</span><span class="p">)</span>
+<span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">scripts</span><span class="p">)</span>
+<span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">actions</span><span class="p">)</span>
+<span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">extras</span><span class="p">)</span>
+<span class="nb">if</span><span class="p">(</span><span class="s">NOT</span> <span class="s">DISABLE_DOCUMENTATION</span><span class="p">)</span>
+  <span class="nb">add_changelog_to_doc</span><span class="p">(</span><span class="s">FILE</span> <span class="s2">&quot;${CMAKE_CURRENT_SOURCE_DIR}/CHANGELOG&quot;</span><span class="p">)</span>
+  <span class="nb">add_subdirectory</span><span class="p">(</span><span class="s">doc</span><span class="p">)</span>
+<span class="nb">endif</span><span class="p">()</span>
+
+<span class="c">## report setup</span>
+<span class="nb">message</span><span class="p">(</span><span class="s">STATUS</span> <span class="s2">&quot;${PROJECT_NAME} will be built with the following options:\n&quot;</span>
+        <span class="s2">&quot;   OpenStructure (-DOST_ROOT) : ${OST_ROOT}\n&quot;</span>
+        <span class="s2">&quot;   QMEAN         (-DQMEAN_ROOT) : ${QMEAN_ROOT}\n&quot;</span>
+        <span class="s2">&quot;   Optimized     (-DOPTIMIZE) : ${_OPT}\n&quot;</span>
+        <span class="s2">&quot;   Python                     : ${PYTHON_BINARY}\n&quot;</span>
+        <span class="s2">&quot;   Eigen3                     : ${EIGEN3_INCLUDE_DIR}\n&quot;</span><span class="p">)</span>
 </pre></div>
 </td></tr></table></div>
 <p>All that needs to be done for CMake to recognise your module is adding its
-directory as shown in line 83.</p>
+directory as shown in line 103.</p>
 <p>This was the final step to set up the build system. Running CMake at this
 point would create the build environment in place. But building software in
 your code repository has several drawbacks. First of all, it puts all kind of
@@ -635,12 +679,17 @@ by extending the list of sub-directories in <tt class="file docutils literal"><s
 <p>Then fill <tt class="file docutils literal"><span class="pre">sidechains/tests/CMakeLists.txt</span></tt> with your new test script and
 <tt class="docutils literal"><span class="pre">make</span></tt> will recognise the changes next time it is run and fix the rest for
 you.</p>
-<div class="highlight-cmake"><pre> set(SIDECHAINS_UNIT_TESTS
+<div class="highlight-cmake"><table class="highlighttable"><tr><td class="linenos"><div class="linenodiv"><pre>1
+2
+3
+4
+5</pre></div></td><td class="code"><div class="highlight"><pre> set(SIDECHAINS_UNIT_TESTS
  test_something.py
  )
 
- promod3_unittest(MODULE sidechains SOURCES "${SIDECHAINS_UNIT_TESTS}")</pre>
-</div>
+ promod3_unittest(MODULE sidechains SOURCES &quot;${SIDECHAINS_UNIT_TESTS}&quot;)
+</pre></div>
+</td></tr></table></div>
 <p>Now tests should be available by <tt class="docutils literal"><span class="pre">make</span> <span class="pre">check</span></tt>, <tt class="docutils literal"><span class="pre">make</span> <span class="pre">codetest</span></tt> and
 <tt class="docutils literal"><span class="pre">make</span> <span class="pre">test_something.py_run</span></tt>.</p>
 </div>
@@ -745,8 +794,8 @@ contributions to web pages using ProMod3.</p>
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 11 08:42, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/core/argcheck.html b/doc/html/core/argcheck.html
index e80793532552237fdd579d78bb729b827773f50a..e75d016e4ef73dc11f2d0f03f7aa6ab380092fae 100644
--- a/doc/html/core/argcheck.html
+++ b/doc/html/core/argcheck.html
@@ -217,8 +217,8 @@ shell. <tt class="docutils literal"><span class="pre">0</span></tt> is tradition
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 11 09:05, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 15:50, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/core/index.html b/doc/html/core/index.html
index a8b9ea0cd93108e8a012038a69235547ddc400fc..34e940facadd8833d2a3ecf696901df65759e316 100644
--- a/doc/html/core/index.html
+++ b/doc/html/core/index.html
@@ -123,8 +123,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 11 09:05, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 15:50, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/developers.html b/doc/html/developers.html
index 49595aa9773a1732cfd0951654a6977b4bbab483..819b82bb7fce017d436561806a81b6138be4d066 100644
--- a/doc/html/developers.html
+++ b/doc/html/developers.html
@@ -140,8 +140,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/genindex.html b/doc/html/genindex.html
index 47425e61c3984c50c7052cdf79db176dc3b6040b..ac9b0837ccadba64e776ce63343a5e0a826ee285 100644
--- a/doc/html/genindex.html
+++ b/doc/html/genindex.html
@@ -334,8 +334,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/index.html b/doc/html/index.html
index ba8d5b871500c2b717cf856f49cb7f69378ea1fc..8623365555d9781658169f03b3cd8add1959a207 100644
--- a/doc/html/index.html
+++ b/doc/html/index.html
@@ -86,9 +86,7 @@
         <div class="sphinxsidebarwrapper">
   <h3><a href="#">Table Of Contents</a></h3>
   <ul>
-<li><a class="reference internal" href="#">Welcome to ProMod3&#8217;s documentation!</a><ul>
-</ul>
-</li>
+<li><a class="reference internal" href="#">Welcome to ProMod3&#8217;s documentation!</a></li>
 <li><a class="reference internal" href="#indices-and-tables">Indices and tables</a></li>
 </ul>
 
@@ -134,8 +132,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/meld/index.html b/doc/html/meld/index.html
index a322cb8e473ee157d1b47fc94b9b7cc6527a119d..6dd1af16b259e784215f0bf39303fd6ad4de4d3d 100644
--- a/doc/html/meld/index.html
+++ b/doc/html/meld/index.html
@@ -127,8 +127,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:17, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/meld/loop.html b/doc/html/meld/loop.html
index 2cfc4fdc418844ac7c3408e213ad67f5ed7ebab6..75bbf7696bd9945724adf37f6172b12d7c957d5e 100644
--- a/doc/html/meld/loop.html
+++ b/doc/html/meld/loop.html
@@ -160,7 +160,7 @@ gap.start to gap.end.</p>
 <col class="field-name" />
 <col class="field-body" />
 <tbody valign="top">
-<tr class="field-odd field"><th class="field-name">Type :</th><td class="field-body"><tt class="xref py py-class docutils literal"><span class="pre">BackboneList</span></tt></td>
+<tr class="field-odd field"><th class="field-name">Type:</th><td class="field-body"><tt class="xref py py-class docutils literal"><span class="pre">BackboneList</span></tt></td>
 </tr>
 </tbody>
 </table>
@@ -263,7 +263,7 @@ extension of the gap.</p>
 <col class="field-name" />
 <col class="field-body" />
 <tbody valign="top">
-<tr class="field-odd field"><th class="field-name">Type :</th><td class="field-body"><a class="reference external" href="http://www.openstructure.org/docs/1.3/mol/base/entity/#ost.mol.EntityHandle" title="(in OpenStructure v1.3.3)"><tt class="xref py py-class docutils literal"><span class="pre">EntityHandle</span></tt></a></td>
+<tr class="field-odd field"><th class="field-name">Type:</th><td class="field-body"><a class="reference external" href="http://www.openstructure.org/docs/1.3/mol/base/entity/#ost.mol.EntityHandle" title="(in OpenStructure v1.3.3)"><tt class="xref py py-class docutils literal"><span class="pre">EntityHandle</span></tt></a></td>
 </tr>
 </tbody>
 </table>
@@ -338,8 +338,8 @@ extension of the gap.</p>
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:17, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/meld/rawmodel.html b/doc/html/meld/rawmodel.html
index b28a127b2dbf4b6b6bbbbe2296d100087f3de1f0..79038f458bfc8eb1d4eb82a3824e72570c08f2ae 100644
--- a/doc/html/meld/rawmodel.html
+++ b/doc/html/meld/rawmodel.html
@@ -108,7 +108,7 @@ as information about insertions and deletions in the gaps list.</p>
 <tr class="field-odd field"><th class="field-name">Parameters:</th><td class="field-body"><strong>calpha_only</strong> &#8211; If true, only Calpha atoms will be copied. Sidechains and
 other backbone atoms are completely ignored.</td>
 </tr>
-<tr class="field-even field"><th class="field-name">Raises :</th><td class="field-body">A <tt class="xref py py-exc docutils literal"><span class="pre">RuntimeError</span></tt> when the second sequence does not have an
+<tr class="field-even field"><th class="field-name">Raises:</th><td class="field-body">A <tt class="xref py py-exc docutils literal"><span class="pre">RuntimeError</span></tt> when the second sequence does not have an
 attached structure</td>
 </tr>
 </tbody>
@@ -129,7 +129,7 @@ report.</p>
 <col class="field-name" />
 <col class="field-body" />
 <tbody valign="top">
-<tr class="field-odd field"><th class="field-name">Type :</th><td class="field-body"><a class="reference external" href="http://www.openstructure.org/docs/1.3/mol/base/entity/#ost.mol.EntityHandle" title="(in OpenStructure v1.3.3)"><tt class="xref py py-class docutils literal"><span class="pre">EntityHandle</span></tt></a></td>
+<tr class="field-odd field"><th class="field-name">Type:</th><td class="field-body"><a class="reference external" href="http://www.openstructure.org/docs/1.3/mol/base/entity/#ost.mol.EntityHandle" title="(in OpenStructure v1.3.3)"><tt class="xref py py-class docutils literal"><span class="pre">EntityHandle</span></tt></a></td>
 </tr>
 </tbody>
 </table>
@@ -145,7 +145,7 @@ missing or incomplete backbone coordinates in the template structure.</p>
 <col class="field-name" />
 <col class="field-body" />
 <tbody valign="top">
-<tr class="field-odd field"><th class="field-name">Type :</th><td class="field-body"><tt class="xref py py-class docutils literal"><span class="pre">StructuralGapList</span></tt></td>
+<tr class="field-odd field"><th class="field-name">Type:</th><td class="field-body"><tt class="xref py py-class docutils literal"><span class="pre">StructuralGapList</span></tt></td>
 </tr>
 </tbody>
 </table>
@@ -221,8 +221,8 @@ missing or incomplete backbone coordinates in the template structure.</p>
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:17, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/objects.inv b/doc/html/objects.inv
index fa69201d044980768da879cf410081d7f709e4d1..9c6f756aba1760165d3008b970d3d82700805f0a 100644
Binary files a/doc/html/objects.inv and b/doc/html/objects.inv differ
diff --git a/doc/html/py-modindex.html b/doc/html/py-modindex.html
index f3ff581b5304fb2842979505dc2da2fa3132c03b..f8a56c37d9356b512d3bbd3fddc0a0d3dc84fa2a 100644
--- a/doc/html/py-modindex.html
+++ b/doc/html/py-modindex.html
@@ -113,8 +113,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/search.html b/doc/html/search.html
index 58fbeca2e6abaeeeba1b01a71930f9c133a9fd08..3a763dc10db069283d10e35381264b64879337a5 100644
--- a/doc/html/search.html
+++ b/doc/html/search.html
@@ -99,8 +99,8 @@
     </div>
     <div class="footer">
         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 14 13:38, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 16:30, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
     </div>
   </body>
 </html>
\ No newline at end of file
diff --git a/doc/html/searchindex.js b/doc/html/searchindex.js
index 47c98e6eb710788a94c8227018e6c7f137bdfb38..87a8913917062b5c258ee4cb3006ce7b9c9e54d9 100644
--- a/doc/html/searchindex.js
+++ b/doc/html/searchindex.js
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diff --git a/doc/html/users.html b/doc/html/users.html
index c8ec2e27d2c360173a4329367603feb19db3c4c7..bfc1fc6897970868976be0c6751cbf9543ddb0e1 100644
--- a/doc/html/users.html
+++ b/doc/html/users.html
@@ -110,8 +110,8 @@
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         &copy; Copyright 2013, Bienchen.
-      Last updated on Aug 11 08:42, 2014.
-      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2b1.
+      Last updated on Sep 18 15:50, 2014.
+      Created using <a href="http://sphinx-doc.org/">Sphinx</a> 1.2.3.
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