update VMD molfile plugin headers and move them to lib/molfile (where they belong)

This commit is contained in:
Axel Kohlmeyer 2017-04-18 11:42:31 -04:00
parent 73c210b665
commit dee3536144
5 changed files with 29 additions and 22 deletions

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@ -6,6 +6,9 @@
# When you build LAMMPS with the USER-MOLFILE package installed, it will
# use the 3 settings in this file. They should be set as follows.
#
# The molfile_SYSINC setting is to point to the folder with the VMD
# plugin headers. By default it points to bundled headers in this folder
#
# The molfile_SYSLIB setting is for a system dynamic loading library
# that will be used to load the molfile plugins. It contains functions
# like dlopen(), dlsym() and so on for dynamic linking of executable
@ -24,7 +27,10 @@
# Settings that the LAMMPS build will import when this package is installed
molfile_SYSINC =
# change this to -I/path/to/your/lib/vmd/plugins/include if the bundled
# header files are incompatible with your VMD plugsins
molfile_SYSINC =-I../../lib/molfile
#
ifneq ($(LIBOBJDIR),/Obj_mingw32)
ifneq ($(LIBOBJDIR),/Obj_mingw64)
ifneq ($(LIBOBJDIR),/Obj_mingw32-mpi)

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@ -6,17 +6,30 @@ and write_dump commands in a LAMMPS input script.
More information about the VMD molfile plugins can be found at
http://www.ks.uiuc.edu/Research/vmd/plugins/molfile.
More specifically, to be able to dynamically load and execute the
plugins from inside LAMMPS, you need to link with a system library
containing functions like dlopen(), dlsym() and so on for dynamic
linking of executable code into an executable. This library is
defined by setting the molfile_SYSLIB variable in the Makefile.lammps
file in this dir.
NOTE: while the programming interface (API) of the VMD molfile plugins
is backward compatible (i.e. you can expect to be able to compile this
package for plugins from newer VMD packages), the binary interface
(ABI) is not. So it is necessary to compile this package with the
VMD molfile plugin header files (vmdplugin.h and molfile_plugin.h)
matching VMD installation that the (binary) plugin files are taken from.
These header files can be found inside the VMD installation tree under
"plugins/include". For convenience, this package includes a set of
header files that is compatible with VMD 1.9.3 (the current version
in April 2017). You need to adjust the molfile_SYSINC variable in the
Makefile.lammps file in this directory, in case you want to use VMD
molfile plugins from a different version. The interface is compatible
with plugins starting from VMD version 1.8.4.
In order to be able to dynamically load and execute the plugins from
inside LAMMPS, you need to link with a system library containing functions
like dlopen(), dlsym() and so on for dynamic linking of executable code
into an executable. This library is defined by setting the molfile_SYSLIB
variable in the Makefile.lammps file in this dir.
For Linux and most current unix-like operating systems, this can be
kept at the default setting of "-ldl" (on some platforms this library
is called "-ldld"). For compilation on Windows, a slightly different
mechanism is used that is part of the Windows programming environment
and this library is not needed.
and this kind of library is not needed.
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
plugins, http://www.ks.uiuc.edu/Research/vmd/plugins/molfile, and a
set of LAMMPS classes that use this interface.
Molfile plugins provide a consistent programming interface to read and
write file formats commonly used in molecular simulations. This
Molfile plugins provide a consistent programming interface to read
and write file formats commonly used in molecular simulations. This
package only provides the interface code, not the plugins; these can
be taken as precompiled binaries directly from a VMD installation that
matches the platform of your LAMMPS executable. Using the plugin
@ -18,17 +18,5 @@ LAMMPS, you need to link with an appropriate system library, which
is done using the settings in lib/molfile/Makefile.lammps. See
that file and the lib/molfile/README file for more details.
NOTE: while the programming interface (API) to the molfile plugins is
backward compatible (i.e. you can expect to be able to compile this
package for plugins from newer VMD packages), the binary interface
(ABI) is not. So it is necessary to compile this package with the
molfile plugin header files (vmdplugin.h and molfile_plugin.h) taken
from the _same_ VMD installation that the (binary) plugin files are
taken from. These header files can be found inside the VMD
installation tree under: "plugins/include".
For convenience, this package includes a set of header files that is
compatible with VMD 1.9.3 (the current version in April 2017)
The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions.