trunk/tcProps/tcProps.c

#define _FILE_OFFSET_BITS 64

#include <stdio.h>
#include <stdlib.h>


#include "params.h"
#include "tcProps.h"
#include "readWrite.h"


int main( int argC, char *argV[] ){

  // list of 'a priori' constants

  const int nLipAtoms = NL_ATOMS;
  const int nBonds    = NBONDS;
  const int nLipids   = NLIPIDS;
  const int nSSD      = NSSD;
  const int nAtoms    = nLipAtoms * nLipids + nSSD;

  // different needed variables
  
  struct atomCoord atoms[nAtoms];
  int i,j,k;
  char* inName;
  int nFrames;

  // system initialization
  
  isScanned = 0;
  fileOpen = 0;
  nFrames = 0;
  frameTimes = NULL;


  // initialize the arrays

  for(i=0;i<nLipids;i++){

    atoms[nLipAtoms*i+0].type = HEAD;
    atoms[nLipAtoms*i+0].u[0] = 0.0;
    atoms[nLipAtoms*i+0].u[1] = 0.0;
    atoms[nLipAtoms*i+0].u[2] = 1.0;
    

    atoms[nLipAtoms*i+1].type = CH2;

    atoms[nLipAtoms*i+2].type = CH;

    atoms[nLipAtoms*i+3].type = CH2;

    atoms[nLipAtoms*i+4].type = CH2;

    atoms[nLipAtoms*i+5].type = CH2;

    atoms[nLipAtoms*i+6].type = CH2;

    atoms[nLipAtoms*i+7].type = CH2;

    atoms[nLipAtoms*i+8].type = CH2;

    atoms[nLipAtoms*i+9].type = CH2;

    atoms[nLipAtoms*i+10].type = CH3;

    atoms[nLipAtoms*i+11].type = CH2;

    atoms[nLipAtoms*i+12].type = CH2;

    atoms[nLipAtoms*i+13].type = CH2;

    atoms[nLipAtoms*i+14].type = CH2;
  
    atoms[nLipAtoms*i+15].type = CH2;
  
    atoms[nLipAtoms*i+16].type = CH2;
  
    atoms[nLipAtoms*i+17].type = CH2;
  
    atoms[nLipAtoms*i+18].type = CH3;
  }
  
  for(i=(nLipAtoms*nLipids);i<nAtoms;i++){
    atoms[i].type = SSD;
    atoms[i].u[0] = 0.0;
    atoms[i].u[1] = 0.0;
    atoms[i].u[2] = 1.0;
  }

  // read and set the frames
  
  setFrames( inName );
  
Revision:	1056
Committed:	Tue Feb 17 14:30:48 2004 UTC (21 years, 8 months ago) by mmeineke
Content type:	text/plain
File size:	1728 byte(s)
Log Message:	lmost finished with the readWrite routines
#	User	Rev	Content
1	mmeineke	1052	#define _FILE_OFFSET_BITS 64
2
3	mmeineke	1049	#include <stdio.h>
4			#include <stdlib.h>
5
6
7			#include "params.h"
8			#include "tcProps.h"
9	mmeineke	1052	#include "readWrite.h"
10	mmeineke	1049
11
12			int main( int argC, char *argV[] ){
13
14			// list of 'a priori' constants
15
16	mmeineke	1056	const int nLipAtoms = NL_ATOMS;
17			const int nBonds = NBONDS;
18			const int nLipids = NLIPIDS;
19			const int nSSD = NSSD;
20			const int nAtoms = nLipAtoms * nLipids + nSSD;
21	mmeineke	1052
22			// different needed variables
23	mmeineke	1049
24			struct atomCoord atoms[nAtoms];
25	mmeineke	1052	int i,j,k;
26			char* inName;
27			int nFrames;
28	mmeineke	1049
29	mmeineke	1052	// system initialization
30	mmeineke	1049
31	mmeineke	1052	isScanned = 0;
32	mmeineke	1056	fileOpen = 0;
33			nFrames = 0;
34			frameTimes = NULL;
35	mmeineke	1049
36	mmeineke	1052
37	mmeineke	1049	// initialize the arrays
38
39			for(i=0;i<nLipids;i++){
40
41			atoms[nLipAtoms*i+0].type = HEAD;
42	mmeineke	1052	atoms[nLipAtoms*i+0].u[0] = 0.0;
43			atoms[nLipAtoms*i+0].u[1] = 0.0;
44			atoms[nLipAtoms*i+0].u[2] = 1.0;
45
46	mmeineke	1049
47			atoms[nLipAtoms*i+1].type = CH2;
48
49			atoms[nLipAtoms*i+2].type = CH;
50
51			atoms[nLipAtoms*i+3].type = CH2;
52
53			atoms[nLipAtoms*i+4].type = CH2;
54
55			atoms[nLipAtoms*i+5].type = CH2;
56
57			atoms[nLipAtoms*i+6].type = CH2;
58
59			atoms[nLipAtoms*i+7].type = CH2;
60
61			atoms[nLipAtoms*i+8].type = CH2;
62
63			atoms[nLipAtoms*i+9].type = CH2;
64
65			atoms[nLipAtoms*i+10].type = CH3;
66
67			atoms[nLipAtoms*i+11].type = CH2;
68
69			atoms[nLipAtoms*i+12].type = CH2;
70
71			atoms[nLipAtoms*i+13].type = CH2;
72
73			atoms[nLipAtoms*i+14].type = CH2;
74
75			atoms[nLipAtoms*i+15].type = CH2;
76
77			atoms[nLipAtoms*i+16].type = CH2;
78
79			atoms[nLipAtoms*i+17].type = CH2;
80
81			atoms[nLipAtoms*i+18].type = CH3;
82			}
83
84	mmeineke	1052	for(i=(nLipAtoms*nLipids);i<nAtoms;i++){
85	mmeineke	1049	atoms[i].type = SSD;
86	mmeineke	1052	atoms[i].u[0] = 0.0;
87			atoms[i].u[1] = 0.0;
88			atoms[i].u[2] = 1.0;
89	mmeineke	1049	}
90	mmeineke	1052
91			// read and set the frames
92
93	mmeineke	1056	setFrames( inName );
94	mmeineke	1052