#include "mdio/file.h"
#include "mdapi/mdtypes.h"
Go to the source code of this file.
Classes | |
struct | mdio_DcdHeader_t |
DCD header information provided by user. More... | |
struct | mdio_DcdCell_t |
DCD periodic cell information provided by user. More... | |
struct | mdio_Dcd_t |
DCD trajectory file writer class. More... | |
Typedefs | |
typedef mdio_DcdHeader_t | mdio_DcdHeader |
DCD header information provided by user. | |
typedef mdio_DcdCell_t | mdio_DcdCell |
DCD periodic cell information provided by user. | |
typedef mdio_Dcd_t | mdio_Dcd |
DCD trajectory file writer class. | |
Enumerations | |
enum | { MDIO_DCD_UNITCELL = 0x001, MDIO_DCD_FIXEDCELL = 0x002 } |
Functions | |
mdio_Dcd * | mdio_createDcd (void) |
Constructor. | |
void | mdio_destroyDcd (mdio_Dcd *) |
Destructor. | |
int | mdio_writeBeginDcd (mdio_Dcd *, const char *name) |
Begin writing DCD file. | |
int | mdio_writeHeaderDcd (mdio_Dcd *, const mdio_DcdHeader *header) |
Write header information to DCD file. | |
int | mdio_writeFrameDcd (mdio_Dcd *, const MD_Dvec *coord, const mdio_DcdCell *cell, int32 stepnum) |
Write set of coordinates to DCD file. | |
int | mdio_writeEndDcd (mdio_Dcd *) |
End writing DCD file. | |
int | mdio_initializeDcd (mdio_Dcd *) |
Alternative constructor. | |
void | mdio_cleanupDcd (mdio_Dcd *) |
Alternative destructor. |
mdio_Dcd
class writes DCD trajectory files equivalent to those produced by NAMD. For now, support is only available for file sizes less than 2 gigabytes.Writing the DCD file is performed by the following sequence of routines:
mdio_writeBeginDcd()
once to open the file mdio_writeHeaderDcd()
once to write the required header information mdio_writeFrameDcd()
multiple times, once for each frame of atomic coordinates mdio_writeEndDcd()
once to close the filemdio_Dcd
class is derived from mdio_File
so that error handling is performed by typecasting (mdio_Bincoord
*
) to (mdio_File
*
).
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DCD trajectory file writer class. Members should be treated as private. |
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Set appropriate |
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Alternative destructor.
Use to destroy a preallocated |
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Constructor. Creates dynamically allocated DCD trajectory file writer object.
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Destructor. Frees dynamically allocated DCD trajectory file writer object. |
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Alternative constructor.
Use to construct a preallocated |
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Begin writing DCD file.
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End writing DCD file. User calls this once at end of DCD file writing. Closes the file.
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Write set of coordinates to DCD file.
coord array is supplied to the mdio_DcdHeader structure. If system is not periodic, cell should be set to NULL . The value of stepnum is validated against the framestepcnt supplied to mdio_DcdHeader .
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Write header information to DCD file.
mdio_DcdHeader fields. Call this once when writing a DCD file.
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