Lemina
A molecular dynamics package for network, granular material and point particles with a range of interaction potential.
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global.h
Go to the documentation of this file.
1
#ifndef GLOBAL_H
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#define GLOBAL_H
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#include <stdio.h>
// Required for FILE*
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#ifdef DEFINE_GLOBALS
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#define EXTERN
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#else
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#define EXTERN extern
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#endif
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typedef
double
real
;
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#define NDIM 2
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#define Sqr(x) ((x) * (x))
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#define SignR(x, y) (((y) >= 0) ? (x) : (- (x)))
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EXTERN
double
*
rx
, *
ry
, *
vx
, *
vy
, *
ax
, *
ay
, *
fx
, *
fy
;
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EXTERN
double
*
speed
;
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EXTERN
double
region
[
NDIM
+1],
regionH
[
NDIM
+1],
deltaT
,
timeNow
,
potEnergy
,
kinEnergy
,
totEnergy
,
density
,
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pressure
,
rCut
,
kappa
,
uSum
,
virSum
,
svirSum
,
vSum
,
vSumX
,
vSumY
,
vvSum
,
sPotEnergy
,
sKinEnergy
,
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sTotEnergy
,
sPressure
,
ssPotEnergy
,
ssKinEnergy
,
ssTotEnergy
,
ssPressure
;
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24
EXTERN
int
initUcell
[
NDIM
+1],
moreCycles
,
nAtom
,
stepAvg
,
stepCount
,
stepEquil
,
stepLimit
,
stepTraj
,
stepDump
;
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EXTERN
double
RadiusIJ
,
SqrRadiusIJ
,
RadiusIJInv
;
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EXTERN
int
nAtomType
;
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EXTERN
int
*
atomType
;
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EXTERN
int
*
atomID
;
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EXTERN
double
*
atomRadius
;
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EXTERN
double
*
atomMass
,
TotalMass
;
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EXTERN
double
mass
;
//mass from input file
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EXTERN
int
nBond
,
nBondType
;
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EXTERN
int
*
atom1
, *
atom2
;
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EXTERN
int
*
BondID
, *
BondType
;
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EXTERN
double
*
kb
, *
ro
;
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EXTERN
double
*
BondEnergy
, *
BondLength
;
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EXTERN
double
TotalBondEnergy
,
BondEnergyPerAtom
;
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EXTERN
double
gamman
;
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EXTERN
double
*
discDragx
, *
discDragy
, *
nodeDragx
, *
nodeDragy
;
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EXTERN
double
strain
,
strainRate
;
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EXTERN
double
shearDisplacement
,
shearVelocity
;
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EXTERN
double
VSqr
,
VMeanSqr
,
VRootMeanSqr
;
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EXTERN
double
ComX
,
ComY
,
ComX0
,
ComY0
,
ComXRatio
,
ComYRatio
;
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EXTERN
double
HaltCondition
;
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EXTERN
double
DeltaY
,
DeltaX
;
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EXTERN
int
*
ImageX
, *
ImageY
;
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EXTERN
double
*
rxUnwrap
, *
ryUnwrap
;
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EXTERN
double
Kn
;
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EXTERN
double
fxExtern
,
fyExtern
,
FyBylx
,
fxByfy
,
forceSumxExtern
,
forceSumyExtern
;
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EXTERN
int
DampFlag
;
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EXTERN
double
strech
;
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//For reading the inputfile name
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EXTERN
char
mode
[64],
inputConfig
[128];
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//For dumping the pair interaction data
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EXTERN
int
dumpPairFlag
;
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EXTERN
int
nPairTotal
,
nPairActive
;
63
EXTERN
int
*
PairID
, *
Pairatom1
, *
Pairatom2
;
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EXTERN
double
*
PairXij
, *
PairYij
;
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EXTERN
char
solver
[128];
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EXTERN
char
xBoundary
[10],
yBoundary
[10];
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//For molecule-ID as per LAMMPS, helpful!
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EXTERN
int
*
molID
;
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EXTERN
int
**
isBonded
;
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//Interface properties
75
EXTERN
double
InterfaceWidth
,
bigDiameter
;
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EXTERN
int
nAtomInterface
,
nDiscInterface
,
nAtomBlock
;
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EXTERN
int
*
atomIDInterface
;
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EXTERN
int
BondPairFlag
;
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EXTERN
int
nAtomInterfaceTotal
;
//The endLoop index in the ComputePairForce
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//Following three for MPI only
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EXTERN
int
*
cellList
,
cells
[
NDIM
+1];
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EXTERN
int
rank
,
size
,
master
;
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EXTERN
double
*
fax
, *
fay
,
fuSum
,
fvirSum
,
frfAtom
;
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EXTERN
double
uSumPair
,
uSumPairPerAtom
,
virSumPair
,
virSumPairxx
,
virSumPairyy
,
virSumPairxy
;
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EXTERN
double
virSumBond
,
virSumBondxx
,
virSumBondyy
,
virSumBondxy
;
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EXTERN
double
virSumxx
,
virSumyy
,
virSumxy
;
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EXTERN
int
freezeAtomType
;
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// Spacetime Correlations
94
EXTERN
double
**
cfOrg
, **
spacetimeCorr
, *
cfVal
, *
spacetimeCorrAv
;
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EXTERN
int
*
indexCorr
,
countCorrAv
,
limitCorrAv
,
nBuffCorr
,
nFunCorr
,
nValCorr
,
stepCorr
;
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// Viscosity
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EXTERN
double
rfAtom
,
frfAtom
;
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EXTERN
double
*
indexAcf
, **
viscAcf
, *
viscAcfOrg
, *
viscAcfAv
,
viscAcfInt
;
100
EXTERN
int
nValAcf
,
nBuffAcf
,
stepAcf
,
countAcfAv
,
limitAcfAv
;
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// Radial distribution function
103
EXTERN
double
*
histRdf
,
rangeRdf
;
104
EXTERN
int
countRdf
,
limitRdf
,
sizeHistRdf
,
stepRdf
;
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// Output files prefixes
108
EXTERN
char
*
prefix
;
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EXTERN
char
result
[250];
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EXTERN
FILE *
fpresult
;
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EXTERN
char
xyz
[256];
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EXTERN
FILE *
fpxyz
;
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EXTERN
char
bond
[256];
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EXTERN
FILE *
fpbond
;
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EXTERN
char
dump
[256];
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EXTERN
FILE *
fpdump
;
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EXTERN
char
dnsty
[256];
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EXTERN
FILE *
fpdnsty
;
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EXTERN
char
visc
[256];
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EXTERN
FILE *
fpvisc
;
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128
EXTERN
char
rdf
[256];
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EXTERN
FILE *
fprdf
;
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EXTERN
char
vrms
[256];
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EXTERN
FILE *
fpvrms
;
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134
EXTERN
char
stress
[256];
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EXTERN
FILE *
fpstress
;
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EXTERN
char
momentum
[256];
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EXTERN
FILE *
fpmomentum
;
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EXTERN
char
force
[256];
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EXTERN
FILE *
fpforce
;
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EXTERN
char
com
[256];
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EXTERN
FILE *
fpcom
;
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EXTERN
char
pair
[256];
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EXTERN
FILE *
fppair
;
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#endif
// GLOBALEXTERN_H
totEnergy
double totEnergy
Definition
global.h:20
moreCycles
int moreCycles
Definition
global.h:24
kappa
double kappa
Definition
global.h:21
virSumBond
double virSumBond
limitCorrAv
int limitCorrAv
Definition
global.h:95
nAtom
int nAtom
Definition
global.h:24
viscAcfAv
double * viscAcfAv
Definition
global.h:99
ComYRatio
double ComYRatio
Definition
global.h:47
real
double real
Definition
global.h:11
countCorrAv
int countCorrAv
Definition
global.h:95
master
int master
Definition
global.h:84
ssPotEnergy
double ssPotEnergy
Definition
global.h:22
BondID
int * BondID
rCut
double rCut
Definition
global.h:21
VMeanSqr
double VMeanSqr
Definition
global.h:46
discDragy
double * discDragy
Definition
global.h:42
nDiscInterface
int nDiscInterface
Definition
global.h:76
atomMass
double * atomMass
nValCorr
int nValCorr
Definition
global.h:95
cells
int cells[2+1]
Definition
global.h:83
FyBylx
double FyBylx
Definition
global.h:53
virSumPairyy
double virSumPairyy
Definition
global.h:88
nAtomBlock
int nAtomBlock
Definition
global.h:76
virSumyy
double virSumyy
Definition
global.h:90
virSumPair
double virSumPair
Definition
global.h:88
nPairTotal
int nPairTotal
mass
double mass
spacetimeCorrAv
double * spacetimeCorrAv
Definition
global.h:94
dump
char dump[256]
atom2
int * atom2
Definition
global.h:36
fpxyz
FILE * fpxyz
nAtomInterfaceTotal
int nAtomInterfaceTotal
NDIM
#define NDIM
Definition
global.h:13
ComY
double ComY
Definition
global.h:47
fvirSum
double fvirSum
Definition
global.h:85
stepTraj
int stepTraj
Definition
global.h:24
countRdf
int countRdf
VRootMeanSqr
double VRootMeanSqr
Definition
global.h:46
fay
double * fay
Definition
global.h:85
vrms
char vrms[256]
dnsty
char dnsty[256]
BondPairFlag
int BondPairFlag
uSumPairPerAtom
double uSumPairPerAtom
Definition
global.h:88
BondType
int * BondType
Definition
global.h:37
viscAcfInt
double viscAcfInt
Definition
global.h:99
DeltaY
double DeltaY
nBondType
int nBondType
Definition
global.h:35
dumpPairFlag
int dumpPairFlag
fpdnsty
FILE * fpdnsty
Kn
double Kn
limitRdf
int limitRdf
Definition
global.h:104
rfAtom
double rfAtom
speed
double * speed
nAtomType
int nAtomType
InterfaceWidth
double InterfaceWidth
size
int size
Definition
global.h:84
region
double region[2+1]
kinEnergy
double kinEnergy
Definition
global.h:20
strain
double strain
RadiusIJInv
double RadiusIJInv
Definition
global.h:27
nValAcf
int nValAcf
virSumxy
double virSumxy
Definition
global.h:90
stepRdf
int stepRdf
Definition
global.h:104
virSumPairxx
double virSumPairxx
Definition
global.h:88
nPairActive
int nPairActive
Definition
global.h:62
stepCorr
int stepCorr
Definition
global.h:95
initUcell
int initUcell[2+1]
gamman
double gamman
rdf
char rdf[256]
pair
char pair[256]
fpstress
FILE * fpstress
vvSum
double vvSum
Definition
global.h:21
ssPressure
double ssPressure
Definition
global.h:22
isBonded
int ** isBonded
sTotEnergy
double sTotEnergy
Definition
global.h:22
ssKinEnergy
double ssKinEnergy
Definition
global.h:22
nBuffAcf
int nBuffAcf
Definition
global.h:100
spacetimeCorr
double ** spacetimeCorr
Definition
global.h:94
molID
int * molID
virSumBondxy
double virSumBondxy
Definition
global.h:89
cellList
int * cellList
yBoundary
char yBoundary[10]
Definition
global.h:68
fpmomentum
FILE * fpmomentum
vSum
double vSum
Definition
global.h:21
ay
double * ay
Definition
global.h:17
stepLimit
int stepLimit
Definition
global.h:24
indexCorr
int * indexCorr
SqrRadiusIJ
double SqrRadiusIJ
Definition
global.h:27
RadiusIJ
double RadiusIJ
vx
double * vx
Definition
global.h:17
ImageX
int * ImageX
rank
int rank
ImageY
int * ImageY
Definition
global.h:50
density
double density
Definition
global.h:20
stepAcf
int stepAcf
Definition
global.h:100
nAtomInterface
int nAtomInterface
ComXRatio
double ComXRatio
Definition
global.h:47
indexAcf
double * indexAcf
vSumY
double vSumY
Definition
global.h:21
EXTERN
#define EXTERN
Definition
global.h:8
xyz
char xyz[256]
ro
double * ro
Definition
global.h:38
BondLength
double * BondLength
Definition
global.h:39
freezeAtomType
int freezeAtomType
fpforce
FILE * fpforce
fpresult
FILE * fpresult
atomIDInterface
int * atomIDInterface
deltaT
double deltaT
Definition
global.h:20
HaltCondition
double HaltCondition
atom1
int * atom1
VSqr
double VSqr
rx
double * rx
com
char com[256]
ax
double * ax
Definition
global.h:17
fpbond
FILE * fpbond
fy
double * fy
Definition
global.h:17
momentum
char momentum[256]
nBond
int nBond
stress
char stress[256]
shearVelocity
double shearVelocity
Definition
global.h:45
histRdf
double * histRdf
fyExtern
double fyExtern
Definition
global.h:53
BondEnergy
double * BondEnergy
bigDiameter
double bigDiameter
Definition
global.h:75
kb
double * kb
visc
char visc[256]
shearDisplacement
double shearDisplacement
uSum
double uSum
Definition
global.h:21
stepEquil
int stepEquil
Definition
global.h:24
stepAvg
int stepAvg
Definition
global.h:24
force
char force[256]
fpvrms
FILE * fpvrms
DampFlag
int DampFlag
fprdf
FILE * fprdf
uSumPair
double uSumPair
viscAcf
double ** viscAcf
Definition
global.h:99
PairID
int * PairID
limitAcfAv
int limitAcfAv
Definition
global.h:100
viscAcfOrg
double * viscAcfOrg
Definition
global.h:99
ComX0
double ComX0
Definition
global.h:47
PairXij
double * PairXij
BondEnergyPerAtom
double BondEnergyPerAtom
Definition
global.h:40
mode
char mode[64]
fpcom
FILE * fpcom
ComY0
double ComY0
Definition
global.h:47
svirSum
double svirSum
Definition
global.h:21
ryUnwrap
double * ryUnwrap
Definition
global.h:51
nodeDragy
double * nodeDragy
Definition
global.h:42
result
char result[250]
fpvisc
FILE * fpvisc
strech
double strech
fppair
FILE * fppair
countAcfAv
int countAcfAv
Definition
global.h:100
nBuffCorr
int nBuffCorr
Definition
global.h:95
atomRadius
double * atomRadius
fuSum
double fuSum
Definition
global.h:85
virSumBondxx
double virSumBondxx
Definition
global.h:89
solver
char solver[128]
timeNow
double timeNow
Definition
global.h:20
Pairatom2
int * Pairatom2
Definition
global.h:63
potEnergy
double potEnergy
Definition
global.h:20
virSum
double virSum
Definition
global.h:21
xBoundary
char xBoundary[10]
sizeHistRdf
int sizeHistRdf
Definition
global.h:104
sPotEnergy
double sPotEnergy
Definition
global.h:21
stepCount
int stepCount
Definition
global.h:24
inputConfig
char inputConfig[128]
Definition
global.h:58
bond
char bond[256]
forceSumyExtern
double forceSumyExtern
Definition
global.h:53
rangeRdf
double rangeRdf
Definition
global.h:103
TotalBondEnergy
double TotalBondEnergy
sKinEnergy
double sKinEnergy
Definition
global.h:21
cfOrg
double ** cfOrg
PairYij
double * PairYij
Definition
global.h:64
discDragx
double * discDragx
prefix
char * prefix
Definition
main.c:13
atomType
int * atomType
virSumxx
double virSumxx
fpdump
FILE * fpdump
strainRate
double strainRate
Definition
global.h:44
vy
double * vy
Definition
global.h:17
rxUnwrap
double * rxUnwrap
stepDump
int stepDump
Definition
global.h:24
TotalMass
double TotalMass
Definition
global.h:32
ComX
double ComX
fxByfy
double fxByfy
Definition
global.h:53
regionH
double regionH[2+1]
Definition
global.h:20
vSumX
double vSumX
Definition
global.h:21
fxExtern
double fxExtern
nodeDragx
double * nodeDragx
Definition
global.h:42
cfVal
double * cfVal
Definition
global.h:94
nFunCorr
int nFunCorr
Definition
global.h:95
pressure
double pressure
Definition
global.h:21
virSumBondyy
double virSumBondyy
Definition
global.h:89
atomID
int * atomID
forceSumxExtern
double forceSumxExtern
Definition
global.h:53
DeltaX
double DeltaX
Definition
global.h:49
virSumPairxy
double virSumPairxy
Definition
global.h:88
fx
double * fx
Definition
global.h:17
sPressure
double sPressure
Definition
global.h:22
ssTotEnergy
double ssTotEnergy
Definition
global.h:22
Pairatom1
int * Pairatom1
Definition
global.h:63
frfAtom
double frfAtom
Definition
global.h:85
ry
double * ry
Definition
global.h:17
fax
double * fax
source
global.h
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