X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=postproc.c;h=18834afc68f4c428285e5645ee80b0f5b6d86e53;hp=68e0918e55dba20e214c8af8f1fee036eaf439c5;hb=HEAD;hpb=80506020969de4de6961607079fca74a538fcaeb

diff --git a/postproc.c b/postproc.c
index 68e0918..18834af 100644
--- a/postproc.c
+++ b/postproc.c
@@ -5,15 +5,181 @@
  *
  */
 
+#define _GNU_SOURCE
+#include <stdio.h>
+#include <unistd.h>
+#include <stdlib.h>
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <fcntl.h>
+
 #include <math.h>
  
 #include "moldyn.h"
+#include "math/math.h"
+
+#define FILEMAX	127
+#define BUFMAX	127
+
+#define DISPLACEMENT	(1<<0)
+#define VELOCITY	(1<<1)
+
+static char *pse[]={
+        "*",
+        "H",
+        "He",
+        "Li",
+        "Be",
+        "B",
+        "C",
+        "N",
+        "O",
+        "F",
+        "Ne",
+        "Na",
+        "Mg",
+        "Al",
+        "Si",
+        "P",
+        "S",
+        "Cl",
+        "Ar",
+};
+
+int usage(void) {
+	printf("usage:\n");
+	printf("  -i <infile> -o <outfile>\n");
+	printf("  -d/v (displacement,velocity)\n");
+	printf(" \n");
+	return 1;
+}
 
 int main(int argc,char **argv) {
 
 	t_moldyn md;
+	t_atom *atom;
+	char infile[FILEMAX+1];
+	int infd;
+	char outfile[FILEMAX+1];
+	int outfd;
+	int ret,size;
+	unsigned char mode;
+	char buf[BUFMAX+1];
+	t_3dvec dist;
+	int i;
+
+	memset(infile,0,FILEMAX+1);
+	memset(outfile,0,FILEMAX+1);
+	memset(buf,0,BUFMAX+1);
+	mode=0;
+
+	/* parse argv */
+	for(i=1;i<argc;i++) {
+
+		if(argv[i][0]!='-') {
+			usage();
+			return -1;
+		}
+		
+		switch(argv[i][1]) {
+			case 'h':
+				usage();
+				return 1;
+			case 'i':
+				strncpy(infile,argv[++i],FILEMAX);
+				break;
+			case 'o':
+				strncpy(outfile,argv[++i],FILEMAX);
+				break;
+			case 'd':
+				mode=DISPLACEMENT;
+				break;
+			case 'v':
+				mode=VELOCITY;
+				break;
+			default:
+				usage();
+				return -1;
+		}
+
+	}
+
+	/* open infile */
 
+	if(!strcmp(infile,"")) {
+		printf("no infile specified!\n");
+		return -1;
+	}
+	printf("infile -> %s\n",infile);
+
+	infd=open(infile,O_RDONLY);
+	if(infd<3) {
+		perror("infile");
+		return infd;
+	}
+
+	/* open outfile */
 	
+	if(!strcmp(outfile,"")) {
+		printf("no outfile specified!\n");
+		return -1;
+	}
+	printf("outfile -> %s\n",outfile);
+
+	outfd=open(outfile,O_WRONLY|O_CREAT);
+	if(outfd<3) {
+		perror("outfile");
+		return outfd;
+	}
+
+	/* read in data */
+
+	size=sizeof(t_moldyn);
+	ret=0;
+	while(size-ret)
+		ret+=read(infd,&md,size-ret);
+	printf("read %d bytes moldyn struct data\n",size);
+
+	/* allocate memory for atoms */
+	size=md.count*sizeof(t_atom);
+	md.atom=malloc(size);
+	if(md.atom==NULL) {
+		perror("malloc");
+		goto end;
+	}
+
+	/* read in atom data */
+
+	ret=0;
+	atom=md.atom;
+	while(size-ret)
+		ret+=read(infd,atom,size-ret);
+	printf("read %d bytes atom data\n",size);
+
+	/* postprocess ... */
+	dprintf(outfd,"%d\n",md.count+8);
+	dprintf(outfd,"atoms at time %f\n",md.time);
+	for(i=0;i<md.count;i++) {
+printf("%d ",i);
+		dprintf(outfd,"%s %f %f %f",pse[atom[i].element],
+		                           atom[i].r.x,atom[i].r.y,atom[i].r.z);
+		if(mode&DISPLACEMENT) {
+			v3_sub(&dist,&(atom[i].r),&(atom[i].r_0));
+			check_per_bound(&md,&dist);
+			dprintf(outfd," %f",v3_norm(&dist));
+		}
+		if(mode&VELOCITY) {
+			dprintf(outfd," %f",atom[i].ekin);
+		}
+		dprintf(outfd,"\n");
+	}
+
+	/* free memory & close file descriptors */
+
+end:
+	free(md.atom);
+	close(infd);
+	close(outfd);
 
 	return 0;
 }