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 = 19;
  const int nBonds = 18;
  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;


  // 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
  
  nFrames = setFrames( inName );
  
Revision:	1052
Committed:	Fri Feb 13 22:13:06 2004 UTC (20 years, 4 months ago) by mmeineke
Content type:	text/plain
File size:	1663 byte(s)
Log Message:	started on som io
#	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			const int nLipAtoms = 19;
17			const int nBonds = 18;
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	1049
33	mmeineke	1052
34	mmeineke	1049	// initialize the arrays
35
36			for(i=0;i<nLipids;i++){
37
38			atoms[nLipAtoms*i+0].type = HEAD;
39	mmeineke	1052	atoms[nLipAtoms*i+0].u[0] = 0.0;
40			atoms[nLipAtoms*i+0].u[1] = 0.0;
41			atoms[nLipAtoms*i+0].u[2] = 1.0;
42
43	mmeineke	1049
44			atoms[nLipAtoms*i+1].type = CH2;
45
46			atoms[nLipAtoms*i+2].type = CH;
47
48			atoms[nLipAtoms*i+3].type = CH2;
49
50			atoms[nLipAtoms*i+4].type = CH2;
51
52			atoms[nLipAtoms*i+5].type = CH2;
53
54			atoms[nLipAtoms*i+6].type = CH2;
55
56			atoms[nLipAtoms*i+7].type = CH2;
57
58			atoms[nLipAtoms*i+8].type = CH2;
59
60			atoms[nLipAtoms*i+9].type = CH2;
61
62			atoms[nLipAtoms*i+10].type = CH3;
63
64			atoms[nLipAtoms*i+11].type = CH2;
65
66			atoms[nLipAtoms*i+12].type = CH2;
67
68			atoms[nLipAtoms*i+13].type = CH2;
69
70			atoms[nLipAtoms*i+14].type = CH2;
71
72			atoms[nLipAtoms*i+15].type = CH2;
73
74			atoms[nLipAtoms*i+16].type = CH2;
75
76			atoms[nLipAtoms*i+17].type = CH2;
77
78			atoms[nLipAtoms*i+18].type = CH3;
79			}
80
81	mmeineke	1052	for(i=(nLipAtoms*nLipids);i<nAtoms;i++){
82	mmeineke	1049	atoms[i].type = SSD;
83	mmeineke	1052	atoms[i].u[0] = 0.0;
84			atoms[i].u[1] = 0.0;
85			atoms[i].u[2] = 1.0;
86	mmeineke	1049	}
87	mmeineke	1052
88			// read and set the frames
89
90			nFrames = setFrames( inName );
91