From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Fri, 12 Sep 2008 12:58:04 +0000 (+0200)
Subject: first simple atom match code
X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=5f3c2ba6f78eacf129a6e12e1de9c65e350ab7eb

first simple atom match code
---

diff --git a/atom_match.c b/atom_match.c
new file mode 100644
index 0000000..7eb5556
--- /dev/null
+++ b/atom_match.c
@@ -0,0 +1,228 @@
+/*
+ * atom_match.c - match atoms and process
+ *
+ * author: frank.zirkelbach@physik.uni-augsburg.de
+ *
+ */
+
+#define _GNU_SOURCE
+#include <stdio.h>
+
+#include "moldyn.h"
+
+#define PSE_NAME
+#define PSE_COL
+#include "pse.h"
+#undef PSE_NAME
+#undef PSE_COL
+
+#define ME	"[atom match]"
+
+#define LAND	0
+#define LOR	1
+
+#define SELECT		1
+#define UNSELECT	0
+
+#define S_COL_NO_OVERRIDE	0
+#define S_COL_NONE		1
+#define S_COL_BLUE		2
+#define S_COL_RED		3
+#define S_COL_BLACK		4
+
+/* rule types */
+#define RT_ELEMENT		0
+
+typedef int t_element;
+
+typedef struct s_rule {
+	u8 type;
+	u8 logic_op;
+	void *params;
+} t_rule;
+
+typedef struct s_am {
+	int count;
+	t_rule rule[32];
+	char infile[128];
+} t_am;
+
+int parse_rule(t_am *am,char *line) {
+
+	int wcnt;
+	char *wptr;
+	char word[16][64];
+
+	t_element *element;
+
+	wcnt=0;
+	while(1) {
+		if(wcnt)
+			wptr=strtok(NULL," ");
+		else
+			wptr=strtok(line," ");
+		if(wptr==NULL)
+			break;
+		strncpy(word[wcnt],wptr,64);
+		wcnt+=1;
+	}
+
+	switch(word[0][0]) {
+		case 'e':
+			am->rule[am->count].params=malloc(sizeof(t_element));
+			element=am->rule[am->count].params;
+			if(element==NULL) {
+				printf("%s malloc (element).\n",ME);
+				return -1;
+			}
+			*element=atoi(word[1]);
+			break;
+		/*
+		case '':
+			break;
+		case '':
+			break;
+		*/
+		default:
+			return -1;
+	}
+
+	return 0;
+}
+
+int parse_argv(int argc,char **argv,t_am *am) {
+
+	int i;
+	int ret;
+
+	memset(am,0,sizeof(t_am));
+	ret=0;
+
+	for(i=1;i<argc;i++) {
+		if(argv[i][0]=='-') {
+			switch(argv[i][1]) {
+				case 'i':
+					// infile
+					strncpy(am->infile,argv[++i],128);
+					break;
+				case 'a':
+					// and rule
+					am->rule[am->count].logic_op=LAND;
+					ret=parse_rule(am,argv[++i]);
+					am->count+=1;
+					break;
+				case 'o':
+					// or rule
+					am->rule[am->count].logic_op=LOR;
+					ret=parse_rule(am,argv[++i]);
+					am->count+=1;
+					break;
+				case 'p':
+					// how to process data
+					break;
+				default:
+					printf("%s unknown switch: %s\n",
+                                               ME,argv[i]);
+					return -1;
+			
+			}
+		}
+		else {
+			printf("%s unknown argument: %s\n",ME,argv[i]);
+			return -1;
+		}
+	}
+
+	return ret;
+}
+
+int main(int argc,char **argv) {
+
+	t_am am;
+	t_moldyn moldyn;
+	u8 *sel_atom;
+	u8 *sel_color;
+	int i,j,acnt;
+	t_atom *atom;
+
+	t_element *e;
+
+	memset(&moldyn,0,sizeof(t_moldyn));
+
+	if(parse_argv(argc,argv,&am)<0) {
+		printf("%s aborted (bad args).\n",ME);
+		return -1;
+	}
+
+	if(moldyn_read_save_file(&moldyn,am.infile)<0) {
+		printf("%s aborted (bad infile).\n",ME);
+		return -1;
+	}
+
+	acnt=moldyn.count;
+	atom=moldyn.atom;
+
+	link_cell_init(&moldyn,VERBOSE);
+
+	/* alloc select status and color memory */
+	sel_atom=malloc(acnt*sizeof(u8));
+	if(sel_atom==NULL) {
+		printf("%s aborted (malloc failed).\n",ME);
+		return -1;
+	}
+	sel_color=malloc(acnt*sizeof(u8));
+	if(sel_color==NULL) {
+		printf("%s aborted (malloc failed).\n",ME);
+		return -1;
+	}
+
+	/* apply rules */
+	for(i=0;i<am.count;i++) {
+
+		/* initialize status and color in first run */
+		if(i==0) {
+			if(am.rule[0].logic_op==LAND)
+				memset(sel_atom,SELECT,acnt*sizeof(u8));
+			else
+				memset(sel_atom,UNSELECT,acnt*sizeof(u8));
+		}
+
+		/* rules */
+		switch(am.rule[i].type) {
+			case RT_ELEMENT:
+				e=am.rule[0].params;
+				if(am.rule[i].type==LAND)
+					for(j=0;j<acnt;j++)
+						if(atom[j].element==*e)
+							sel_atom[j]&=SELECT;
+						else
+							sel_atom[j]&=UNSELECT;
+				else
+					for(j=0;j<acnt;j++)
+						if(atom[j].element==*e)
+							sel_atom[j]|=SELECT;
+				break;
+			default:
+				printf("%s unknown rule %c -> skipped.\n",
+                                       ME,am.rule[i].type);
+				break;
+		}
+	}
+
+	/* process data */
+	for(i=0;i<acnt;i++)
+		if(sel_atom[i]==SELECT)
+			printf("%s %f %f %f %s %f\n",
+	                       pse_name[atom[i].element],
+	                       atom[i].r.x,atom[i].r.y,atom[i].r.z,
+	 		       pse_col[atom[i].element],
+			       atom[i].ekin);
+
+	/* exit and cleanup */
+	free(sel_atom);
+	free(sel_color);
+	link_cell_shutdown(&moldyn);
+	moldyn_free_save_file(&moldyn);
+	
+	return 0;
+}