| 1 |
#define _FILE_OFFSET_BITS 64 |
| 2 |
|
| 3 |
#include <stdio.h> |
| 4 |
#include <stdlib.h> |
| 5 |
|
| 6 |
|
| 7 |
#include "params.h" |
| 8 |
#include "tcProps.h" |
| 9 |
#include "readWrite.h" |
| 10 |
|
| 11 |
|
| 12 |
int main( int argC, char *argV[] ){ |
| 13 |
|
| 14 |
// list of 'a priori' constants |
| 15 |
|
| 16 |
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 |
|
| 22 |
// different needed variables |
| 23 |
|
| 24 |
struct atomCoord atoms[nAtoms]; |
| 25 |
int i,j,k; |
| 26 |
char* inName; |
| 27 |
int nFrames; |
| 28 |
|
| 29 |
// system initialization |
| 30 |
|
| 31 |
isScanned = 0; |
| 32 |
fileOpen = 0; |
| 33 |
nFrames = 0; |
| 34 |
frameTimes = NULL; |
| 35 |
|
| 36 |
|
| 37 |
// initialize the arrays |
| 38 |
|
| 39 |
for(i=0;i<nLipids;i++){ |
| 40 |
|
| 41 |
atoms[nLipAtoms*i+0].type = HEAD; |
| 42 |
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 |
|
| 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 |
for(i=(nLipAtoms*nLipids);i<nAtoms;i++){ |
| 85 |
atoms[i].type = SSD; |
| 86 |
atoms[i].u[0] = 0.0; |
| 87 |
atoms[i].u[1] = 0.0; |
| 88 |
atoms[i].u[2] = 1.0; |
| 89 |
} |
| 90 |
|
| 91 |
// read and set the frames |
| 92 |
|
| 93 |
setFrames( inName ); |
| 94 |
|
