MD++: My Documents/Codes/MD++.svn/trunk/src/relax.h Source File

00001 // Last Modified : Sat Aug 13 21:58:13 2005
00002 
00004 // Stand alone conjugate gradient relaxiation program
00005 //
00006 //    Based on IMSL's U2CGG.F
00007 //
00008 //  writen by Dongyi Liao at MIT 1999
00009 //
00011 
00012 #ifndef _RELAX_H
00013 #define _RELAX_H
00014 
00015 /* Special Interface to potential_wrapper in md.h md2d.h */
00016 extern class MDFrame *__conj_simframe;
00017 //extern class SIHMDFrame *__conj_sihmdframe;
00018 //extern class SimFrame2d *__conj_simframe2d;
00019 //extern class Morse2d *__conj_morse2d;
00020 //extern class SpFrame2d *__conj_spframe2d;
00021 /* End of Special Interface */
00022 
00023 #ifdef __cplusplus
00024 #ifdef __gps
00025 void CGRelax(void (*func)(int,double*,double *, double*),
00026              int n,double acc,int maxfn,double dfpred,
00027              double x[],double g[],double *f, double *buffer);
00028 #else
00029 extern "C" void CGRelax(void (*func)(int,double*,double *, double*),
00030             int n,double acc,int maxfn,double dfpred,
00031             double x[],double g[],double *f, double *buffer);
00032 #endif
00033 #endif
00034 
00035 #endif // _RELAX_H
00036 
00037