This is NrgObj.h in view mode; [Download] [Up]
/* NrgObj.h - Copyright 1993 Steve Ludtke */
/* Does semi-emperical energy calculations */
#import <appkit/appkit.h>
#define NRG_HBOND 1
#define NRG_NONB 2
#define NRG_ELST 4
@interface NrgObj:Object
{
id molobj; /* Points to the MolObj */
id Edisp; /* energy display field */
id scanstat; /* points to status sliders */
Molecule *mol; /* points to the molecule array */
struct ELINFO *elinfo; /* points to the periodic table info struct */
int nmol; /* number of molecules */
float rmax; /* cutoff radius for force field */
char flag;
/* Amber data tables */
struct BONDL *bondl; /* bonded interactions */
struct NONB *nonb; /* nonbonded interactions */
struct HBOND *hbond; /* hydrogen bonds */
int nbondl,nnonb,nhbond; /* number of entries in each table */
}
-init;
-startup:(Molecule *)Mol :(struct ELINFO *)Elinfo;
-readPotDat; /* read the Amber tables */
-asnAmber; /* make amber bond type assignments */
-(float)calcE:sender; /* calculate energy */
-setRmax:sender; /* set the cutoff radius */
-update:(int)nmol level:(int)level;
-recalc:sender;
-series:sender; /* do a series of energy calculations */
-series2:sender; /* do a series of energy calculations with chi rotations */
-setFlag:sender;
-calcElecDenProf:sender; /* Calculates a 1d electron density profile */
-(float)elecDenY:(float)y; /* used by calcElecDenProf */
-(float)elecDen:(float)x :(float)y :(float)z; /* ditto */
@end
These are the contents of the former NiCE NeXT User Group NeXTSTEP/OpenStep software archive, currently hosted by Netfuture.ch.