ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE/libmdtools/SimInfo.hpp
Revision: 458
Committed: Fri Apr 4 19:47:19 2003 UTC (21 years, 3 months ago) by gezelter
File size: 3592 byte(s)
Log Message:
Changes for Extended System

File Contents

# Content
1 #ifndef __SIMINFO_H__
2 #define __SIMINFO_H__
3
4
5
6 #include "Atom.hpp"
7 #include "Molecule.hpp"
8 #include "AbstractClasses.hpp"
9 #include "MakeStamps.hpp"
10
11 #define __C
12 #include "fSimulation.h"
13 #include "fortranWrapDefines.hpp"
14
15
16
17 class SimInfo{
18
19 public:
20
21 SimInfo();
22 ~SimInfo(){}
23
24 int n_atoms; // the number of atoms
25 Atom **atoms; // the array of atom objects
26
27 double tau[9]; // the stress tensor
28
29 unsigned int n_bonds; // number of bends
30 unsigned int n_bends; // number of bends
31 unsigned int n_torsions; // number of torsions
32 unsigned int n_oriented; // number of of atoms with orientation
33 unsigned int ndf; // number of actual degrees of freedom
34 unsigned int ndfRaw; // number of settable degrees of freedom
35
36 unsigned int setTemp; // boolean to set the temperature at each sampleTime
37
38 unsigned int n_dipoles; // number of dipoles
39 double ecr; // the electrostatic cutoff radius
40 double est; // the electrostatic skin thickness
41 double dielectric; // the dielectric of the medium for reaction field
42
43 int n_exclude; // the # of pairs excluded from long range forces
44 Exclude** excludes; // the pairs themselves
45
46 int nGlobalExcludes;
47 int* globalExcludes; // same as above, but these guys participate in
48 // no long range forces.
49
50 int* identArray; // array of unique identifiers for the atoms
51
52 int n_constraints; // the number of constraints on the system
53
54 unsigned int n_SRI; // the number of short range interactions
55
56 double lrPot; // the potential energy from the long range calculations.
57
58 double box_x, box_y, box_z; // the periodic boundry conditions
59 double rList, rCut; // variables for the neighborlist
60
61 int usePBC; // whether we use periodic boundry conditions.
62 int useLJ;
63 int useSticky;
64 int useDipole;
65 int useReactionField;
66 int useGB;
67 int useEAM;
68
69
70 double dt, run_time; // the time step and total time
71 double sampleTime, statusTime; // the position and energy dump frequencies
72 double target_temp; // the target temperature of the system
73 double thermalTime; // the temp kick interval
74
75 int n_mol; // n_molecules;
76 Molecule* molecules; // the array of molecules
77
78 int nComponents; // the number of componentsin the system
79 int* componentsNmol; // the number of molecules of each component
80 MoleculeStamp** compStamps;// the stamps matching the components
81 LinkedMolStamp* headStamp; // list of stamps used in the simulation
82
83
84 char ensemble[100]; // the enesemble of the simulation (NVT, NVE, etc. )
85 char mixingRule[100]; // the mixing rules for Lennard jones/van der walls
86 Integrator *the_integrator; // the integrator of the simulation
87
88 char finalName[300]; // the name of the eor file to be written
89 char sampleName[300]; // the name of the dump file to be written
90 char statusName[300]; // the name of the stat file to be written
91
92
93 // refreshes the sim if things get changed (load balanceing, volume
94 // adjustment, etc.)
95
96 void refreshSim( void );
97
98
99 // sets the internal function pointer to fortran.
100
101 void setInternal( void (*fSetup) setFortranSimList,
102 void (*fBox) setFortranBoxList ){
103 setFsimulation = fSetup;
104 setFortranBoxSize = fBox;
105 }
106
107 int getNDF();
108 int getNDFraw();
109
110 void setBox( double newBox[3] );
111 void getBox( double theBox[3] );
112
113 private:
114
115 // private function to initialize the fortran side of the simulation
116 void (*setFsimulation) setFortranSimList;
117
118 void (*setFortranBoxSize) setFortranBoxList;
119 };
120
121
122
123 #endif