mirror of https://github.com/lammps/lammps.git
update VMD molfile plugin headers and move them to lib/molfile (where they belong)
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@ -6,6 +6,9 @@
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# When you build LAMMPS with the USER-MOLFILE package installed, it will
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# use the 3 settings in this file. They should be set as follows.
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#
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# The molfile_SYSINC setting is to point to the folder with the VMD
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# plugin headers. By default it points to bundled headers in this folder
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#
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# The molfile_SYSLIB setting is for a system dynamic loading library
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# that will be used to load the molfile plugins. It contains functions
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# like dlopen(), dlsym() and so on for dynamic linking of executable
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@ -24,7 +27,10 @@
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# Settings that the LAMMPS build will import when this package is installed
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molfile_SYSINC =
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# change this to -I/path/to/your/lib/vmd/plugins/include if the bundled
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# header files are incompatible with your VMD plugsins
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molfile_SYSINC =-I../../lib/molfile
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#
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ifneq ($(LIBOBJDIR),/Obj_mingw32)
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ifneq ($(LIBOBJDIR),/Obj_mingw64)
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ifneq ($(LIBOBJDIR),/Obj_mingw32-mpi)
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@ -6,17 +6,30 @@ and write_dump commands in a LAMMPS input script.
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More information about the VMD molfile plugins can be found at
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http://www.ks.uiuc.edu/Research/vmd/plugins/molfile.
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More specifically, to be able to dynamically load and execute the
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plugins from inside LAMMPS, you need to link with a system library
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containing functions like dlopen(), dlsym() and so on for dynamic
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linking of executable code into an executable. This library is
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defined by setting the molfile_SYSLIB variable in the Makefile.lammps
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file in this dir.
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NOTE: while the programming interface (API) of the VMD molfile plugins
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is backward compatible (i.e. you can expect to be able to compile this
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package for plugins from newer VMD packages), the binary interface
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(ABI) is not. So it is necessary to compile this package with the
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VMD molfile plugin header files (vmdplugin.h and molfile_plugin.h)
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matching VMD installation that the (binary) plugin files are taken from.
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These header files can be found inside the VMD installation tree under
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"plugins/include". For convenience, this package includes a set of
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header files that is compatible with VMD 1.9.3 (the current version
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in April 2017). You need to adjust the molfile_SYSINC variable in the
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Makefile.lammps file in this directory, in case you want to use VMD
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molfile plugins from a different version. The interface is compatible
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with plugins starting from VMD version 1.8.4.
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In order to be able to dynamically load and execute the plugins from
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inside LAMMPS, you need to link with a system library containing functions
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like dlopen(), dlsym() and so on for dynamic linking of executable code
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into an executable. This library is defined by setting the molfile_SYSLIB
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variable in the Makefile.lammps file in this dir.
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For Linux and most current unix-like operating systems, this can be
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kept at the default setting of "-ldl" (on some platforms this library
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is called "-ldld"). For compilation on Windows, a slightly different
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mechanism is used that is part of the Windows programming environment
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and this library is not needed.
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and this kind of library is not needed.
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See the header of Makefile.lammps for more info.
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@ -2,8 +2,8 @@ This package provides a C++ interface class to the VMD molfile
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plugins, http://www.ks.uiuc.edu/Research/vmd/plugins/molfile, and a
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set of LAMMPS classes that use this interface.
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Molfile plugins provide a consistent programming interface to read and
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write file formats commonly used in molecular simulations. This
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Molfile plugins provide a consistent programming interface to read
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and write file formats commonly used in molecular simulations. This
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package only provides the interface code, not the plugins; these can
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be taken as precompiled binaries directly from a VMD installation that
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matches the platform of your LAMMPS executable. Using the plugin
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@ -18,17 +18,5 @@ LAMMPS, you need to link with an appropriate system library, which
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is done using the settings in lib/molfile/Makefile.lammps. See
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that file and the lib/molfile/README file for more details.
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NOTE: while the programming interface (API) to the molfile plugins is
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backward compatible (i.e. you can expect to be able to compile this
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package for plugins from newer VMD packages), the binary interface
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(ABI) is not. So it is necessary to compile this package with the
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molfile plugin header files (vmdplugin.h and molfile_plugin.h) taken
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from the _same_ VMD installation that the (binary) plugin files are
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taken from. These header files can be found inside the VMD
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installation tree under: "plugins/include".
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For convenience, this package includes a set of header files that is
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compatible with VMD 1.9.3 (the current version in April 2017)
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The person who created this package is Axel Kohlmeyer at Temple U
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(akohlmey at gmail.com). Contact him directly if you have questions.
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