| 53 |
|
|
| 54 |
|
#include "primitives/Molecule.hpp" |
| 55 |
|
#include "brains/SimInfo.hpp" |
| 56 |
– |
#include "types/MakeStamps.hpp" |
| 56 |
|
#include "io/Globals.hpp" |
| 57 |
|
#include "UseTheForce/ForceField.hpp" |
| 58 |
|
|
| 60 |
– |
// this routine is defined in BASS_interface.cpp |
| 61 |
– |
//another OOPS |
| 62 |
– |
extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
| 63 |
– |
|
| 59 |
|
namespace oopse { |
| 60 |
|
|
| 61 |
|
/** |
| 80 |
|
/** |
| 81 |
|
* Parses the meta-data file |
| 82 |
|
* @param mdfile |
| 83 |
< |
* @param stamps |
| 89 |
< |
* @param simParams |
| 83 |
> |
* @return simParams |
| 84 |
|
*/ |
| 85 |
< |
void parseFile(const std::string mdFileName, MakeStamps* stamps, Globals* simParams); |
| 85 |
> |
Globals* parseFile(const std::string mdFileName); |
| 86 |
|
|
| 87 |
|
|
| 88 |
|
/** create the molecules belong to current processor*/ |
| 97 |
|
void setGlobalIndex(SimInfo* info); |
| 98 |
|
|
| 99 |
|
void gatherParameters(SimInfo *info, const std::string& mdfile); |
| 106 |
– |
|
| 100 |
|
|
| 108 |
– |
/** Extracts the molecules stamps and adds them into SimInfo class */ |
| 109 |
– |
void compList(MakeStamps* stamps, Globals* simParams, |
| 110 |
– |
std::vector<std::pair<MoleculeStamp*, int> >& moleculeStamps) ; |
| 111 |
– |
|
| 101 |
|
/** |
| 102 |
|
* Divide the molecules among the processors |
| 103 |
|
*/ |
