/*************************************************************************************
* *
* ***** OpenThermo ***** *
* Calculation of thermodynamic functions from molecular data *
* Copyright 2008 Konstantin Tokarev <annulen@users.sourceforge.net> *
* and others *
* *
*************************************************************************************
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program 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 General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program (see COPYING); if not, see *
* http://www.gnu.org/licenses *
* *
*************************************************************************************
* Module name : thermo.h *
* Author : Tokarev. K *
* Last modification : 2008/07/12 *
* Description : This header file determines some parameters, many modules of *
* OpenThermo depend on. Uncomment some of the define lines to *
* build different versions of program *
* *
*************************************************************************************/
#ifndef THERMO_H
#define THERMO_H
/******************** Build options ********************/
#define VERSION "1.0.0beta1"
#define ATOM_NAME_LENGTH 6 // This parameter determines max length of string,
// containing name of atom (default 6)
// Value of 6 allows you to specify isotopic names
// such as 'Te130' or 'Uuq114' in 'elements.dat' file
// Uncomment these strings to ...
//#define WINDOWS // compile with native Windows compiler (not MINGW)
//#define SPECIAL "PhXXPh" // compile version for unique molecule
#define NUMERIC // use numeric derivative for ln Z
//#define SIMPLE // use simple analytical formulae for Cp, S and H
//#define NO_SPIN // ignore nuclear spins
//#define ECHO_ON // print results of calculation on the screen
//#define CLASSIC_ROTATION
//#define S_DET
/*************************************************************************/
// Some build options are incompatible, so we should remove controversy
#ifdef SPECIAL
#undef SILENT
#undef SIMPLE
#endif /* SPECIAL */
#ifdef SILENT
#undef ECHO_ON
#undef DEBUG
#endif /* SILENT */
#ifdef NUMERIC
#undef SIMPLE
#endif /* NUMERIC */
#endif /* THERMO_H */
#if defined __ICC
#define ios_format_flags ios::fmtflags
#endif