+#
+# This file is part of the GROMACS-PyAPI package.
+#
+# Copyright (c) 2014,2015,
+# by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+# by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
+#
+# GROMACS-PyAPI is free software; you can redistribute it and/or
+# modify it under the terms of the GNU Lesser General Public License
+# as published by the Free Software Foundation; either version 2.1
+# of the License, or (at your option) any later version.
+#
+# GROMACS-PyAPI is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+# Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public
+# License along with GROMACS; if not, see
+# http://www.gnu.org/licenses, or write to the Free Software Foundation,
+# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+
cmake_minimum_required(VERSION 2.8.11)
list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake)
#
-# This file is part of the GROMACS molecular simulation package.
+# This file is part of the GROMACS-PyAPI package.
#
-# Copyright (c) 2014,2015,2016, by the GROMACS development team, led by
-# Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
-# and including many others, as listed in the AUTHORS file in the
-# top-level source directory and at http://www.gromacs.org.
+# Copyright (c) 2014,2015,2016,2014,2015,
+# by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+# by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
#
-# GROMACS is free software; you can redistribute it and/or
+# GROMACS-PyAPI is free software; you can redistribute it and/or
# modify it under the terms of the GNU Lesser General Public License
# as published by the Free Software Foundation; either version 2.1
# of the License, or (at your option) any later version.
#
-# GROMACS is distributed in the hope that it will be useful,
+# GROMACS-PyAPI is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
# Lesser General Public License for more details.
# License along with GROMACS; if not, see
# http://www.gnu.org/licenses, or write to the Free Software Foundation,
# Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
-#
-# If you want to redistribute modifications to GROMACS, please
-# consider that scientific software is very special. Version
-# control is crucial - bugs must be traceable. We will be happy to
-# consider code for inclusion in the official distribution, but
-# derived work must not be called official GROMACS. Details are found
-# in the README & COPYING files - if they are missing, get the
-# official version at http://www.gromacs.org.
-#
-# To help us fund GROMACS development, we humbly ask that you cite
-# the research papers on the package. Check out http://www.gromacs.org.
find_package(PythonLibrary REQUIRED)
find_package(NumPy REQUIRED)
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015,2016, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,2016,2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
#ifndef NUMPY_CONV_H
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2016 by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2016,2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%Module gromacs.Commandline
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2016 by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2016,2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class ICommandLineOptionsModuleSettings /NoDefaultCtors/ {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2016 by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2016,2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class CommandLineParser /NoDefaultCtors/ {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%Exception gmx::GromacsException(SIP_Exception) /Default/
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%Module gromacs.Options
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class AbstractOption /NoDefaultCtors, Abstract/ {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%ModuleHeaderCode
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%ModuleHeaderCode
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2016 by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2016,2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class IOptionsBehavior /NoDefaultCtors/ {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2015,2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class OptionInfo /NoDefaultCtors/;
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class IOptionManager /NoDefaultCtors/ {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%ModuleHeaderCode
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%ModuleHeaderCode
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%Module gromacs.Selection
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%PostInitialisationCode
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%MappedType std::string
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%Module gromacs.Topology
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
struct t_atom {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
// This class is needed to transparently map 'atomname' and similar fields of struct t_atoms.
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
struct t_topology
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
%Module gromacs.TrajectoryAnalysis
-
+/*
+ * This file is part of the GROMACS-PyAPI package.
+ *
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
+ *
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ */
class AbstractAnalysisData /NoDefaultCtors/ {
%TypeHeaderCode
#include <gromacs/analysisdata/abstractdata.h>
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
struct t_trxframe {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class TrajectoryAnalysisSettings {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
class TrajectoryAnalysisCommandLineRunner /NoDefaultCtors/ {
/*
- * This file is part of the GROMACS molecular simulation package.
+ * This file is part of the GROMACS-PyAPI package.
*
- * Copyright (c) 2014,2015, by the GROMACS development team, led by
- * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
- * and including many others, as listed in the AUTHORS file in the
- * top-level source directory and at http://www.gromacs.org.
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
*
- * GROMACS is free software; you can redistribute it and/or
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public License
* as published by the Free Software Foundation; either version 2.1
* of the License, or (at your option) any later version.
*
- * GROMACS is distributed in the hope that it will be useful,
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* Lesser General Public License for more details.
* License along with GROMACS; if not, see
* http://www.gnu.org/licenses, or write to the Free Software Foundation,
* Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
- *
- * If you want to redistribute modifications to GROMACS, please
- * consider that scientific software is very special. Version
- * control is crucial - bugs must be traceable. We will be happy to
- * consider code for inclusion in the official distribution, but
- * derived work must not be called official GROMACS. Details are found
- * in the README & COPYING files - if they are missing, get the
- * official version at http://www.gromacs.org.
- *
- * To help us fund GROMACS development, we humbly ask that you cite
- * the research papers on the package. Check out http://www.gromacs.org.
*/
// These classes belong to gromacs.Selection, but will remain here until
+/*
+ * This file is part of the GROMACS-PyAPI package.
+ *
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
+ *
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ */
#ifndef PARALLELOPTIONS_H
#define PARALLELOPTIONS_H
+/*
+ * This file is part of the GROMACS-PyAPI package.
+ *
+ * Copyright (c) 2014,2015,
+ * by Maks Koltsov <maks@omrb.pnpi.spb.ru> and
+ * by Alexey Shvetsov <alexxy@omrb.pnpi.spb.ru>
+ *
+ * GROMACS-PyAPI is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS-PyAPI is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ */
#ifndef RUNNERCOMMON_H
#define RUNNERCOMMON_h
biod.pnpi.spb.ru / alexxy / gromacs-pyapi.git / commitdiff