Emdee
Main Page
Related Pages
Classes
Files
File List
File Members
All
Classes
Files
Functions
Variables
Typedefs
Enumerations
Enumerator
Properties
Friends
Macros
Pages
src
libs
filemanager.h
Go to the documentation of this file.
1
#ifndef FILEMANAGER_H
2
#define FILEMANAGER_H
3
4
// Forward
5
class
MoleculeSystem
;
6
7
// Local
8
9
// System
10
#include <string>
11
#include <armadillo>
12
using namespace
std;
13
using namespace
arma;
14
15
class
FileManager
16
{
17
public
:
18
FileManager
(
MoleculeSystem
*system);
19
20
enum
FileFormat
{
21
XyzFormat
,
22
HDF5Format
23
};
24
25
bool
load(
string
fileName);
26
bool
loadBinary(
string
fileName);
27
bool
save(
int
step);
28
bool
saveXyz(
int
step);
29
// bool saveHDF5(int step);
30
bool
saveBinary(
int
step);
31
32
void
setOutFileName(
string
fileName);
33
34
// Units
35
void
setUnitLength(
double
unitLength);
36
void
setUnitTime(
double
unitTime);
37
void
setUnitMass(
double
unitMass);
38
39
void
setUnitTemperature(
double
unitTemperature);
40
void
setConfigurationName(
string
configurationName);
41
string
parseFileName(
string
fileName);
42
bool
setLatestSymlink(
int
step);
43
string
headerFileNameFromStep(
int
step);
44
string
processorName();
45
string
lammpsFileNameFromStep(
int
step);
46
protected
:
47
string
m_outFileName
;
48
49
FileFormat
outFileFormat
;
50
51
MoleculeSystem
*
m_moleculeSystem
;
52
53
54
// Units
55
double
m_unitLength
;
56
double
m_unitTime
;
57
double
m_unitEnergy
;
58
double
m_unitMass
;
59
double
m_unitTemperature
;
60
61
string
m_configurationName
;
62
private
:
63
int
collectNAtoms();
64
};
65
66
inline
void
FileManager::setConfigurationName
(
string
configurationName) {
67
m_configurationName = configurationName;
68
}
69
70
#endif // FILEMANAGER_H
Generated on Sun Jun 22 2014 13:59:20 for Emdee by
1.8.4