VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2
dock.h
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1 /*
2  * File: dock.h
3  * Author: zhang30
4  *
5  * Created on August 14, 2012, 1:53 PM
6  */
7 
8 #ifndef DOCKING_H
9 #define DOCKING_H
10 
11 struct JobInputData{
12  bool flexible;
13  bool randomize;
14  int cpu;
15  int exhaustiveness;
16  int num_modes;
17 // int mc_mult;
18  int seed;
19  int n[3];
20  double energy_range;
21  double granularity;
22  double begin[3];
23  double end[3];
24  char ligBuffer[100];
25  char ligFile[100000];
26  char recBuffer[100];
27  char fleBuffer[100];
28 };
29 
30 struct JobOutData{
31  char log[1000];
32  char poses[1000000];
33 };
34 
35 int dockjob(JobInputData& jobInput, JobOutData& jobOut);
36 
37 
38 #endif /* DOCKING_H */
39 

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