Lemina
A molecular dynamics package for network, granular material and point particles with a range of interaction potential.
 
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global.h
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1#ifndef GLOBAL_H
2#define GLOBAL_H
3#include <stdio.h> // Required for FILE*
4
5#ifdef DEFINE_GLOBALS
6 #define EXTERN
7#else
8 #define EXTERN extern
9#endif
10
11typedef double real;
12
13#define NDIM 2
14#define Sqr(x) ((x) * (x))
15#define SignR(x, y) (((y) >= 0) ? (x) : (- (x)))
16
17EXTERN double *rx, *ry, *vx, *vy, *ax, *ay, *fx, *fy;
18EXTERN double *speed;
19
23
25
26
29EXTERN int *atomType;
30EXTERN int *atomID;
31EXTERN double *atomRadius;
33EXTERN double mass; //mass from input file
34
38EXTERN double *kb, *ro;
41EXTERN double gamman;
43
52EXTERN double Kn;
55EXTERN double strech;
56
57//For reading the inputfile name
58EXTERN char mode[64], inputConfig[128];
59
60//For dumping the pair interaction data
65
66
67EXTERN char solver[128];
69
70//For molecule-ID as per LAMMPS, helpful!
71EXTERN int *molID;
72EXTERN int **isBonded;
73
74//Interface properties
79EXTERN int nAtomInterfaceTotal; //The endLoop index in the ComputePairForce
80
81
82//Following three for MPI only
86
87
92
93// Spacetime Correlations
96
97// Viscosity
98EXTERN double rfAtom, frfAtom;
101
102// Radial distribution function
105
106
107// Output files prefixes
108EXTERN char *prefix;
109
110EXTERN char result[250];
111EXTERN FILE *fpresult;
112
113EXTERN char xyz[256];
114EXTERN FILE *fpxyz;
115
116EXTERN char bond[256];
117EXTERN FILE *fpbond;
118
119EXTERN char dump[256];
120EXTERN FILE *fpdump;
121
122EXTERN char dnsty[256];
123EXTERN FILE *fpdnsty;
124
125EXTERN char visc[256];
126EXTERN FILE *fpvisc;
127
128EXTERN char rdf[256];
129EXTERN FILE *fprdf;
130
131EXTERN char vrms[256];
132EXTERN FILE *fpvrms;
133
134EXTERN char stress[256];
135EXTERN FILE *fpstress;
136
137EXTERN char momentum[256];
138EXTERN FILE *fpmomentum;
139
140EXTERN char force[256];
141EXTERN FILE *fpforce;
142
143EXTERN char com[256];
144EXTERN FILE *fpcom;
145
146EXTERN char pair[256];
147EXTERN FILE *fppair;
148
149#endif // GLOBALEXTERN_H
double totEnergy
Definition global.h:20
int moreCycles
Definition global.h:24
double kappa
Definition global.h:21
double virSumBond
int limitCorrAv
Definition global.h:95
int nAtom
Definition global.h:24
double * viscAcfAv
Definition global.h:99
double ComYRatio
Definition global.h:47
double real
Definition global.h:11
int countCorrAv
Definition global.h:95
int master
Definition global.h:84
double ssPotEnergy
Definition global.h:22
int * BondID
double rCut
Definition global.h:21
double VMeanSqr
Definition global.h:46
double * discDragy
Definition global.h:42
int nDiscInterface
Definition global.h:76
double * atomMass
int nValCorr
Definition global.h:95
int cells[2+1]
Definition global.h:83
double FyBylx
Definition global.h:53
double virSumPairyy
Definition global.h:88
int nAtomBlock
Definition global.h:76
double virSumyy
Definition global.h:90
double virSumPair
Definition global.h:88
int nPairTotal
double mass
double * spacetimeCorrAv
Definition global.h:94
char dump[256]
int * atom2
Definition global.h:36
FILE * fpxyz
int nAtomInterfaceTotal
#define NDIM
Definition global.h:13
double ComY
Definition global.h:47
double fvirSum
Definition global.h:85
int stepTraj
Definition global.h:24
int countRdf
double VRootMeanSqr
Definition global.h:46
double * fay
Definition global.h:85
char vrms[256]
char dnsty[256]
int BondPairFlag
double uSumPairPerAtom
Definition global.h:88
int * BondType
Definition global.h:37
double viscAcfInt
Definition global.h:99
double DeltaY
int nBondType
Definition global.h:35
int dumpPairFlag
FILE * fpdnsty
double Kn
int limitRdf
Definition global.h:104
double rfAtom
double * speed
int nAtomType
double InterfaceWidth
int size
Definition global.h:84
double region[2+1]
double kinEnergy
Definition global.h:20
double strain
double RadiusIJInv
Definition global.h:27
int nValAcf
double virSumxy
Definition global.h:90
int stepRdf
Definition global.h:104
double virSumPairxx
Definition global.h:88
int nPairActive
Definition global.h:62
int stepCorr
Definition global.h:95
int initUcell[2+1]
double gamman
char rdf[256]
char pair[256]
FILE * fpstress
double vvSum
Definition global.h:21
double ssPressure
Definition global.h:22
int ** isBonded
double sTotEnergy
Definition global.h:22
double ssKinEnergy
Definition global.h:22
int nBuffAcf
Definition global.h:100
double ** spacetimeCorr
Definition global.h:94
int * molID
double virSumBondxy
Definition global.h:89
int * cellList
char yBoundary[10]
Definition global.h:68
FILE * fpmomentum
double vSum
Definition global.h:21
double * ay
Definition global.h:17
int stepLimit
Definition global.h:24
int * indexCorr
double SqrRadiusIJ
Definition global.h:27
double RadiusIJ
double * vx
Definition global.h:17
int * ImageX
int rank
int * ImageY
Definition global.h:50
double density
Definition global.h:20
int stepAcf
Definition global.h:100
int nAtomInterface
double ComXRatio
Definition global.h:47
double * indexAcf
double vSumY
Definition global.h:21
#define EXTERN
Definition global.h:8
char xyz[256]
double * ro
Definition global.h:38
double * BondLength
Definition global.h:39
int freezeAtomType
FILE * fpforce
FILE * fpresult
int * atomIDInterface
double deltaT
Definition global.h:20
double HaltCondition
int * atom1
double VSqr
double * rx
char com[256]
double * ax
Definition global.h:17
FILE * fpbond
double * fy
Definition global.h:17
char momentum[256]
int nBond
char stress[256]
double shearVelocity
Definition global.h:45
double * histRdf
double fyExtern
Definition global.h:53
double * BondEnergy
double bigDiameter
Definition global.h:75
double * kb
char visc[256]
double shearDisplacement
double uSum
Definition global.h:21
int stepEquil
Definition global.h:24
int stepAvg
Definition global.h:24
char force[256]
FILE * fpvrms
int DampFlag
FILE * fprdf
double uSumPair
double ** viscAcf
Definition global.h:99
int * PairID
int limitAcfAv
Definition global.h:100
double * viscAcfOrg
Definition global.h:99
double ComX0
Definition global.h:47
double * PairXij
double BondEnergyPerAtom
Definition global.h:40
char mode[64]
FILE * fpcom
double ComY0
Definition global.h:47
double svirSum
Definition global.h:21
double * ryUnwrap
Definition global.h:51
double * nodeDragy
Definition global.h:42
char result[250]
FILE * fpvisc
double strech
FILE * fppair
int countAcfAv
Definition global.h:100
int nBuffCorr
Definition global.h:95
double * atomRadius
double fuSum
Definition global.h:85
double virSumBondxx
Definition global.h:89
char solver[128]
double timeNow
Definition global.h:20
int * Pairatom2
Definition global.h:63
double potEnergy
Definition global.h:20
double virSum
Definition global.h:21
char xBoundary[10]
int sizeHistRdf
Definition global.h:104
double sPotEnergy
Definition global.h:21
int stepCount
Definition global.h:24
char inputConfig[128]
Definition global.h:58
char bond[256]
double forceSumyExtern
Definition global.h:53
double rangeRdf
Definition global.h:103
double TotalBondEnergy
double sKinEnergy
Definition global.h:21
double ** cfOrg
double * PairYij
Definition global.h:64
double * discDragx
char * prefix
Definition main.c:13
int * atomType
double virSumxx
FILE * fpdump
double strainRate
Definition global.h:44
double * vy
Definition global.h:17
double * rxUnwrap
int stepDump
Definition global.h:24
double TotalMass
Definition global.h:32
double ComX
double fxByfy
Definition global.h:53
double regionH[2+1]
Definition global.h:20
double vSumX
Definition global.h:21
double fxExtern
double * nodeDragx
Definition global.h:42
double * cfVal
Definition global.h:94
int nFunCorr
Definition global.h:95
double pressure
Definition global.h:21
double virSumBondyy
Definition global.h:89
int * atomID
double forceSumxExtern
Definition global.h:53
double DeltaX
Definition global.h:49
double virSumPairxy
Definition global.h:88
double * fx
Definition global.h:17
double sPressure
Definition global.h:22
double ssTotEnergy
Definition global.h:22
int * Pairatom1
Definition global.h:63
double frfAtom
Definition global.h:85
double * ry
Definition global.h:17
double * fax