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PACKAGE DESCRIPTION:
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AASC is a simple collection of C language files that implement the ideas in "A closed-form, analytical approximation for apparent surface charge and electric field of molecules."
It is open-source and, generally available for most platforms.
aasc takes a molecular coordinate file (.pqr) on input and produces electric field normals/apparent surface charge around it, along with whole-molecule solvation energies.

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NOTES ON TRIANGULATION:
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NanoShaper is the primary triangulation program utilized in aasc.
Instead of using command line arguments, it uses a configuration file format.
aasc can automatically generate these files, and generally works out-of-the-box for small structures.
For more complex structures, customized configuration files may be necessary.
aasc provides a command-line interface for passing these files to the program.

For more details on NanoShaper, see the documentation at electrostaticszone.eu.

S. Decherchi, W. Rocchia, "A general and Robust Ray-Casting-Based Algorithm for Triangulating Surfaces at the Nanoscale"; PlosOne
link: http://www.plosone.org/article/metrics/info%3Adoi%2F10.1371%2Fjournal.pone.0059744

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DEPENDENCIES
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The following dependencies must be installed for the AASC program to compile.

AASC DEPENDENCIES:
  - C-based compiler (GNU gcc tested)
  - CMAKE 2.8.12 or higher (2.8.12.2 is Centos7 default)
  - GNU Make

NANOSHAPER:

  Included in this package is a pre-compiled NanoShaper binary, retrieved from: https://gitlab.iit.it/SDecherchi/nanoshaper
  This binary is included only for the convinience of use of this program, AASC, and full source code can be downloaded from the URL given above.

  Full GPLv3 license terms can be found in the above repository, or at: https://www.gnu.org/licenses/gpl-3.0.en.html

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COMPILATION & INSTALLATION:
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  1) Make a "build" directory in the top-level directory, and "cd" into it.
  2) Run "cmake .." inside this build directory. This will generate a system-specific Makefile.
  3) Run "make" (and afterwards, if desired, "make install", with the suitable permissions).
     The AASC program is now compiled in the "build" directory (and possibly installed in "/usr/local/bin" if "make install" was invoked).
  4) Set the environment variable "NANOSHAPER_EXECUTABLE_PATH" to point to the included NanoShaper binary, using a command such as : "export NANOSHAPER_EXECUTABLE_PATH=/path/to/NS-0.7.8/pkg_nanoshaper_0.7.8/NanoShaper"

Run "aasc --help" for details and options in running the program.
See "EXAMPLES/" for example commands, scripts, and data files that utilize the AASC package.
"EXAMPLES/README" also includes AASC test commands, along with their expected outputs.

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ADVANCED CONFIGURATION OPTIONS
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The included installation script can re-download and extract the binary included above.
Additionally, it also includes a more extensive compilation script that has been deprecated in favor of the included NanoShaper binary.

The included installation script provides A POSSIBLE mechanism to re-download (or automate compile of) NanoShaper.
Before invoking it, make sure to read and understand its components. It is provided AS-IS, and with no guarantees.

NANOSHAPER/NANOSHAPER INSTALL SCRIPT DEPENDENCIES:
  - Boost library + header files ("boost-devel" on centos7 - or equivalent)
  - GMP library + header files ("gmp-devel" on centos7 - or equivalent)
  - MPFR library + header files ("mpfr-devel" on centos7 - or equivalent)
  - curl
