My Documents/Codes/MD++.svn/trunk/src/md.h File Reference

#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include "general.h"
#include "organizer.h"
#include "display.h"
#include "linalg3.h"
#include "relax.h"

Go to the source code of this file.

Classes
class	CNFile
class	POSCARFile
class	LAMMPSFile
class	AVGCNFile
class	MDCASKconFile
class	MDCASKinputFile
class	PropFile
struct	EComplex
class	MDFrame
struct	MDFrame::K_rec
Defines
#define	fftw_plan   int
#define	AVO   6.0221367E+23
#define	EV   1.6021772E-19
#define	BOLZ   1.380658E-23
#define	KB   0.8617336E-4
#define	PLANCK_H   4.135667e-15
#define	MASSCONVERT   1e-3/AVO/EV/1e20*1e24
#define	P_CLMB_E   1.0
#define	P_CLMB   (P_E*P_E/P_E*1.0e10)/(4.0*M_PI*P_EPSILON0*P_CLMB_E)
#define	P_SQRT_CLMB   sqrt(P_CLMB)
#define	M_SQRT_PI   sqrt(M_PI)
#define	max(a, b)   (((a)>(b))?(a):(b))
#define	min(a, b)   (((a)<(b))?(a):(b))
#define	SQR(A)   ((A)*(A))
#define	CUBE(A)   ((A)*(A)*(A))
#define	POW6(A)   SQR(CUBE(A))
#define	POW12(A)   SQR(POW6(A))
#define	PME_int_mod(x, y)   (((x%y)+y)%y)
#define	MAXSPECIES   10
#define	MAXCOLORS   10
#define	MAXCONSTRAINATOMS   2001
#define	MAXCMDLEN   1000
#define	MAXNHCLEN   20
#define	Realloc(p, t, s)   {p=(t *)realloc(p,sizeof(t)*s);}
#define	bindcommand_sync   bindcommand
#define	refreshneighborlist   NbrList_refresh
Typedefs
typedef double	ComplexType [2]

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Define Documentation

#define AVO   6.0221367E+23

Definition at line 62 of file md.h.

Referenced by MDFrame::VVerlet_Get_s2().

#define bindcommand_sync   bindcommand

Definition at line 123 of file md.h.

Referenced by MDFrame::exec().

#define BOLZ   1.380658E-23

Definition at line 64 of file md.h.

#define CUBE

(

A

)

((A)*(A)*(A))

Definition at line 90 of file md.h.

Referenced by BMBFrame::born_meyer_buckingham().

#define EV   1.6021772E-19

Definition at line 63 of file md.h.

#define fftw_plan   int

Definition at line 41 of file md.h.

#define KB   0.8617336E-4

Definition at line 65 of file md.h.

#define M_SQRT_PI   sqrt(M_PI)

Definition at line 75 of file md.h.

Referenced by MDFrame::CE_Real(), and MDFrame::Ewald_init().

#define MASSCONVERT   1e-3/AVO/EV/1e20*1e24

Definition at line 69 of file md.h.

Referenced by MDFrame::NPH_Gear6(), MDFrame::NPT_Gear6(), MDFrame::NPTC_Gear6(), MDFrame::NVE_Gear6(), MDFrame::NVT_Gear6(), MDFrame::NVTC_Gear6(), MDFrame::VVerlet_Get_h2(), and MDFrame::VVerlet_Get_Tinst().

#define max	(	a,
		b		)	(((a)>(b))?(a):(b))

Definition at line 79 of file md.h.

#define MAXCMDLEN   1000

Definition at line 106 of file md.h.

#define MAXCOLORS   10

Definition at line 104 of file md.h.

#define MAXCONSTRAINATOMS   2001

Definition at line 105 of file md.h.

#define MAXNHCLEN   20

Definition at line 107 of file md.h.

Referenced by MDFrame::Gear6_init(), MDFrame::initvars(), MDFrame::NPTC_Gear6(), MDFrame::NVTC_Gear6(), and MDFrame::NVTC_VVerlet_Explicit().

#define MAXSPECIES   10

Definition at line 103 of file md.h.

#define min	(	a,
		b		)	(((a)<(b))?(a):(b))

Definition at line 82 of file md.h.

#define P_CLMB   (P_E*P_E/P_E*1.0e10)/(4.0*M_PI*P_EPSILON0*P_CLMB_E)

Definition at line 73 of file md.h.

Referenced by MDFrame::CE_Real().

#define P_CLMB_E   1.0

Definition at line 72 of file md.h.

#define P_SQRT_CLMB   sqrt(P_CLMB)

Definition at line 74 of file md.h.

Referenced by MDFrame::CE_Rec(), MDFrame::Ewald_init(), and MDFrame::PME_Rec().

#define PLANCK_H   4.135667e-15

Definition at line 66 of file md.h.

#define PME_int_mod	(	x,
		y		)	(((x%y)+y)%y)

Definition at line 101 of file md.h.

Referenced by MDFrame::PME_Rec().

#define POW12

(

A

)

SQR(POW6(A))

Definition at line 98 of file md.h.

Referenced by SWFrame::initLJ(), LJDIMERFrame::initLJ(), LJBONDFrame::initLJ(), and LJ2Frame::initLJ().

#define POW6

(

A

)

SQR(CUBE(A))

Definition at line 94 of file md.h.

Referenced by SWFrame::initLJ(), LJDIMERFrame::initLJ(), LJBONDFrame::initLJ(), and LJ2Frame::initLJ().

#define Realloc	(	p,
		t,
		s		)	{p=(t *)realloc(p,sizeof(t)*s);}

Definition at line 122 of file md.h.

#define refreshneighborlist   NbrList_refresh

Definition at line 827 of file md.h.

Referenced by ALGLUEFrame::al_glue(), BKSFrame::bks_mod(), BMBFrame::born_meyer_buckingham(), MDFrame::CE_Real(), SIEDIPFrame::edip(), MDFrame::exec(), FSFrame::finnis_sinclair(), LJFrame::lennard_jones(), LJ2Frame::lennard_jones_2(), LJBONDFrame::lennard_jones_bond(), LJDIMERFrame::lennard_jones_dimer(), EAMFrame::potential(), RODSFrame::rods_potential(), SWFrame::stillinger_weber(), SWFrame::stillinger_weber_energyonly(), and TersoffFrame::tersoff().

#define SQR

(

A

)

((A)*(A))

Definition at line 86 of file md.h.

Referenced by MEAMFrame::bar(), BMBFrame::born_meyer_buckingham(), MDFrame::CE_Real(), MDFrame::CE_Rec(), MEAMFrame::dscreen(), MEAMFrame::dscrfor(), MEAMFrame::dscrn(), MDFrame::Ewald_init(), MEAMFrame::kraMEAM(), LJBONDFrame::lennard_jones_bond(), LJDIMERFrame::lennard_jones_dimer(), MDFrame::NPTC_Gear6(), MDFrame::NVTC_Gear6(), MEAMFrame::phiid(), MDFrame::PME_cal_bsp_Bm(), MDFrame::PME_cal_bsp_Cm(), MDFrame::PME_init(), MDFrame::PME_Rec(), MEAMFrame::rhoMEAM(), RODSFrame::rods_potential(), and MDFrame::VVerlet_NHCINT().

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Typedef Documentation

typedef double ComplexType[2]

Definition at line 255 of file md.h.