1 |
#include <cstring> |
2 |
#include <iostream> |
3 |
#include <fstream> |
4 |
|
5 |
#include "ReadWrite.hpp" |
6 |
|
7 |
|
8 |
|
9 |
DumpWriter::DumpWriter( SimInfo* the_entry_plug ){ |
10 |
|
11 |
entry_plug = the_entry_plug; |
12 |
|
13 |
strcpy( outName, entry_plug->sampleName ); |
14 |
outFile.open(outName, ios::out | ios::trunc ); |
15 |
|
16 |
if( !outFile ){ |
17 |
|
18 |
cerr << "Could not open \"" << outName << "\" for dump output.\n"; |
19 |
exit(8); |
20 |
} |
21 |
|
22 |
//outFile.setf( ios::scientific ); |
23 |
} |
24 |
|
25 |
DumpWriter::~DumpWriter( ){ |
26 |
|
27 |
outFile.close(); |
28 |
} |
29 |
|
30 |
void DumpWriter::writeDump( double currentTime ){ |
31 |
|
32 |
int i; |
33 |
double q[4]; |
34 |
DirectionalAtom* dAtom; |
35 |
int nAtoms = entry_plug->n_atoms; |
36 |
Atom** atoms = entry_plug->atoms; |
37 |
|
38 |
|
39 |
outFile << nAtoms << "\n"; |
40 |
|
41 |
outFile << currentTime << "\t" |
42 |
<< entry_plug->box_x << "\t" |
43 |
<< entry_plug->box_y << "\t" |
44 |
<< entry_plug->box_z << "\n"; |
45 |
|
46 |
for( i=0; i<nAtoms; i++ ){ |
47 |
|
48 |
outFile |
49 |
<< atoms[i]->getType() << "\t" |
50 |
<< atoms[i]->getX() << "\t" |
51 |
<< atoms[i]->getY() << "\t" |
52 |
<< atoms[i]->getZ() << "\t" |
53 |
<< atoms[i]->get_vx() << "\t" |
54 |
<< atoms[i]->get_vy() << "\t" |
55 |
<< atoms[i]->get_vz() << "\t"; |
56 |
|
57 |
if( atoms[i]->isDirectional() ){ |
58 |
|
59 |
dAtom = (DirectionalAtom *)atoms[i]; |
60 |
dAtom->getQ( q ); |
61 |
|
62 |
outFile |
63 |
<< q[0] << "\t" |
64 |
<< q[1] << "\t" |
65 |
<< q[2] << "\t" |
66 |
<< q[3] << "\t" |
67 |
<< dAtom->getJx() << "\t" |
68 |
<< dAtom->getJy() << "\t" |
69 |
<< dAtom->getJz() << "\n"; |
70 |
} |
71 |
else{ |
72 |
outFile |
73 |
<< 0.0 << "\t" |
74 |
<< 0.0 << "\t" |
75 |
<< 0.0 << "\t" |
76 |
<< 0.0 << "\t" |
77 |
<< 0.0 << "\t" |
78 |
<< 0.0 << "\t" |
79 |
<< 0.0 << "\n"; |
80 |
} |
81 |
} |
82 |
outFile.flush(); |
83 |
} |
84 |
|
85 |
|
86 |
void DumpWriter::writeFinal(){ |
87 |
|
88 |
char finalName[500]; |
89 |
strcpy( finalName, entry_plug->finalName ); |
90 |
|
91 |
ofstream finalOut( finalName ); |
92 |
if( !finalOut ){ |
93 |
cerr << "Could not open \"" << finalName << "\" for final dump output.\n"; |
94 |
exit(8); |
95 |
} |
96 |
|
97 |
// finalOut.setf( ios::scientific ); |
98 |
|
99 |
|
100 |
int i; |
101 |
double q[4]; |
102 |
DirectionalAtom* dAtom; |
103 |
int nAtoms = entry_plug->n_atoms; |
104 |
Atom** atoms = entry_plug->atoms; |
105 |
|
106 |
|
107 |
finalOut << nAtoms << "\n"; |
108 |
|
109 |
finalOut << 0.0 << "\t" |
110 |
<< entry_plug->box_x << "\t" |
111 |
<< entry_plug->box_y << "\t" |
112 |
<< entry_plug->box_z << "\n"; |
113 |
|
114 |
for( i=0; i<nAtoms; i++ ){ |
115 |
|
116 |
finalOut |
117 |
<< atoms[i]->getType() << "\t" |
118 |
<< atoms[i]->getX() << "\t" |
119 |
<< atoms[i]->getY() << "\t" |
120 |
<< atoms[i]->getZ() << "\t" |
121 |
<< atoms[i]->get_vx() << "\t" |
122 |
<< atoms[i]->get_vy() << "\t" |
123 |
<< atoms[i]->get_vz() << "\t"; |
124 |
|
125 |
if( atoms[i]->isDirectional() ){ |
126 |
|
127 |
dAtom = (DirectionalAtom *)atoms[i]; |
128 |
dAtom->getQ( q ); |
129 |
|
130 |
finalOut |
131 |
<< q[0] << "\t" |
132 |
<< q[1] << "\t" |
133 |
<< q[2] << "\t" |
134 |
<< q[3] << "\t" |
135 |
<< dAtom->getJx() << "\t" |
136 |
<< dAtom->getJy() << "\t" |
137 |
<< dAtom->getJz() << "\n"; |
138 |
} |
139 |
else{ |
140 |
finalOut |
141 |
<< 0.0 << "\t" |
142 |
<< 0.0 << "\t" |
143 |
<< 0.0 << "\t" |
144 |
<< 0.0 << "\t" |
145 |
<< 0.0 << "\t" |
146 |
<< 0.0 << "\t" |
147 |
<< 0.0 << "\n"; |
148 |
} |
149 |
} |
150 |
finalOut.close(); |
151 |
} |