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defs.h
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defs.h
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/*
Global definitions.
Copyright (C) 1999 Mads Bak
2010 Zdenek Tosner
This file is part of the SIMPSON General NMR Simulation Package
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 2 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; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
*/
#ifndef __DEFS_H
#define __DEFS_H
#ifdef __cplusplus
extern "C" {
#endif
/* Version number of SIMPSON package */
#define PACKAGE "SIMPSON"
#define VERSION "4.2.3"
/* verbosity parameters */
#define VERBOSE_NOT 0
#define VERBOSE_SPINSYS (1 << 0)
#define VERBOSE_PROGRESS (1 << 1)
#define VERBOSE_PAR (1 << 2)
#define VERBOSE_SIMINFO (1 << 3)
#define VERBOSE_OPER (1 << 4)
#define VERBOSE_POWDER (1 << 5)
#define VERBOSE_RFPROF (1 << 6)
#define VERBOSE_ACQBLOCK (1 << 7)
#define VERBOSE_AVERAGING_FILE (1 << 8)
#define VARIOUS_NOT 0
#define VARIOUS_NODIAGPROP (1 << 0)
#define VARIOUS_NOCHECKPROPTIME (2 << 0)
/* constants */
#define MAGIC_ANGLE 54.735610317245345868286676704883575
#define SQRT3BY8 0.612372435695794470333908066095318
#define SQRT1BY3 0.577350269189625731058868041145615
#define SQRT2BY3 0.816496580927726034460079063137527
#define SQRT2_2BY3 0.942809041582063356301546264148783
#define DEG2RAD 0.017453292519943295474371680597869
#define RAD2DEG 57.295779513082322864647721871733665
#ifndef M_PI
# define M_PI 3.14159265358979323846
#endif
//#define SPARSE_TOL 1.0e-6
#define TINY 1.0e-8
//#define SPARSITY 0.8
//#define MAXFULLDIM 10
//#define MAXDIMDIAGONALIZE 4096
#define ROTFRAME 10
#define LABFRAME 11
#define DNPFRAME 12
extern int verbose;
extern int various;
extern int MAXFULLDIM;
extern int MAXDIMDIAGONALIZE;
extern double SPARSE_TOL;
extern double SPARSITY;
/* include header file for MPI setup */
#ifdef MPI
#include <mpi.h>
#endif
typedef struct _glob_info_type {
int num_threads, cont_thread, mpi_size, mpi_rank;
char *inputfile;
} glob_info_type;
#define DEBUGPRINT noprintf
extern void noprintf(const char* format, ...);
#ifdef __cplusplus
}
#endif
#endif /* __DEFS_H */