src

rotamer.cpp File Reference

Handle rotamer list data. More...

#include "rotamer.h"
#include "mol.h"
#include "obutil.h"
#include "rotor.h"

Namespaces

namespace  OpenBabel

Defines

#define OB_TITLE_SIZE   254
#define OB_BINARY_SETWORD   32

Functions

void SetRotorToAngle (double *c, OBAtom **ref, double ang, vector< int > atoms)
int Swab (int i)
int PackCoordinate (double c[3], double max[3])
void UnpackCoordinate (double c[3], double max[3], int tmp)

Variables

static int SINT = 0x00000001
static unsigned char * STPTR = (unsigned char*)&SINT
const bool SwabInt = (STPTR[0]!=0)

Detailed Description

Handle rotamer list data.

Define Documentation

#define OB_TITLE_SIZE   254

#define OB_BINARY_SETWORD   32