analysis.h

来自「c++编写的并行拉马克遗传算法的程序。实现分析对接程序」· C头文件 代码 · 共 48 行

#include "constants.h"
#include "getpdbcrds.h"
#include "stateLibrary.h"
#include "cnv_state_to_coords.h"
#include "sort_enrg.h"
#include "cluster_analysis.h"
#include "prClusterHist.h"
#include "getrms.h"
#include "eintcal.h"
#include "trilinterp.h"
#include "print_rem.h"
#include "strindex.h"
#include "print_avsfld.h"

#ifndef ANALYSIS
#define ANALYSIS

void  analysis( int   Nnb, 
                char  atomstuff[MAX_ATOMS][MAX_CHARS], 
                float charge[MAX_ATOMS], 
	              Boole B_calcIntElec,
	              float q1q2[MAX_NONBONDS],
                float clus_rms_tol, 
                float crdpdb[MAX_ATOMS][SPACE], 
                float e_internal[NEINT][ATOM_MAPS][ATOM_MAPS], 
                float inv_spacing, 
                float map[MAX_GRID_PTS][MAX_GRID_PTS][MAX_GRID_PTS][MAX_MAPS], 
                float econf[MAX_RUNS], 
                int   irunmax, 
                float xlo, 
                float ylo, 
                float zlo, 
                int   natom, 
                int   nonbondlist[MAX_NONBONDS][2], 
                int   nconf, 
                int   ntor, 
                State hist[MAX_RUNS], 
                char  smFileName[MAX_CHARS], 
                float sml_center[SPACE], 
                Boole B_symmetry_flag, 
                int   tlist[MAX_TORS][MAX_ATOMS], 
                int   type[MAX_ATOMS], 
                float vt[MAX_TORS][SPACE],
		char  rms_ref_crds[MAX_CHARS],
		float torsFreeEnergy,
    Boole B_write_all_clusmem);
#endif