1 |
mmeineke |
377 |
#ifndef IS_MPI |
2 |
|
|
#include <iostream> |
3 |
|
|
#include <fstream> |
4 |
|
|
#include <cstdlib> |
5 |
|
|
#include <cmath> |
6 |
|
|
#include <cstring> |
7 |
|
|
|
8 |
mmeineke |
888 |
#ifdef PROFILE |
9 |
|
|
#include "mdProfile.hpp" |
10 |
|
|
#endif //profile |
11 |
|
|
|
12 |
mmeineke |
377 |
#include "simError.h" |
13 |
|
|
#include "SimSetup.hpp" |
14 |
|
|
#include "SimInfo.hpp" |
15 |
|
|
#include "Atom.hpp" |
16 |
|
|
#include "Integrator.hpp" |
17 |
|
|
#include "Thermo.hpp" |
18 |
|
|
#include "ReadWrite.hpp" |
19 |
|
|
|
20 |
|
|
char* program_name; |
21 |
|
|
using namespace std; |
22 |
|
|
|
23 |
|
|
int main(int argc,char* argv[]){ |
24 |
|
|
|
25 |
|
|
char* in_name; |
26 |
|
|
SimSetup* startMe; |
27 |
|
|
SimInfo* entry_plug; |
28 |
|
|
|
29 |
|
|
|
30 |
|
|
// first things first, all of the initializations |
31 |
|
|
|
32 |
|
|
printf("Initializing stuff ....\n"); |
33 |
|
|
srand48( 1337 ); // the random number generator. |
34 |
|
|
initSimError(); // the error handler |
35 |
|
|
|
36 |
mmeineke |
888 |
#ifdef PROFILE |
37 |
|
|
initProfile(); |
38 |
|
|
#endif //profile |
39 |
|
|
|
40 |
mmeineke |
377 |
program_name = argv[0]; /*save the program name in case we need it*/ |
41 |
|
|
if( argc < 2 ){ |
42 |
|
|
sprintf( painCave.errMsg, |
43 |
|
|
"Error, bass file is needed to run.\n" ); |
44 |
|
|
painCave.isFatal = 1; |
45 |
|
|
simError(); |
46 |
|
|
} |
47 |
|
|
|
48 |
|
|
|
49 |
|
|
in_name = argv[1]; |
50 |
|
|
entry_plug = new SimInfo(); |
51 |
|
|
|
52 |
|
|
startMe = new SimSetup(); |
53 |
|
|
startMe->setSimInfo( entry_plug ); |
54 |
mmeineke |
888 |
|
55 |
|
|
#ifdef PROFILE |
56 |
|
|
startProfile( pro1 ); |
57 |
|
|
#endif //profile |
58 |
|
|
|
59 |
mmeineke |
377 |
startMe->parseFile( in_name ); |
60 |
mmeineke |
888 |
|
61 |
|
|
#ifdef PROFILE |
62 |
|
|
endProfile( pro1 ); |
63 |
|
|
|
64 |
|
|
startProfile( pro2 ); |
65 |
|
|
#endif //profile |
66 |
|
|
|
67 |
mmeineke |
377 |
startMe->createSim(); |
68 |
|
|
delete startMe; |
69 |
|
|
|
70 |
mmeineke |
888 |
#ifdef PROFILE |
71 |
|
|
endProfile( pro2 ); |
72 |
|
|
|
73 |
|
|
startProfile( pro3 ); |
74 |
|
|
#endif //profile |
75 |
|
|
|
76 |
tim |
1031 |
if (!entry_plug->has_minimizer) |
77 |
|
|
entry_plug->the_integrator->integrate(); |
78 |
|
|
else |
79 |
|
|
entry_plug->the_minimizer->minimize(); |
80 |
mmeineke |
888 |
#ifdef PROFILE |
81 |
|
|
endProfile( pro3 ); |
82 |
|
|
|
83 |
|
|
writeProfiles(); |
84 |
|
|
#endif //profile |
85 |
|
|
|
86 |
mmeineke |
377 |
return 0 ; |
87 |
|
|
} |
88 |
|
|
|
89 |
|
|
#endif |