1 |
#define _FILE_OFFSET_BITS 64 |
2 |
|
3 |
#include <stdio.h> |
4 |
#include <stdlib.h> |
5 |
#include <string.h> |
6 |
#include <math.h> |
7 |
|
8 |
|
9 |
#include "params.h" |
10 |
#include "tcProps.h" |
11 |
#include "readWrite.h" |
12 |
#include "rmsd.h" |
13 |
|
14 |
struct frameStruct{ |
15 |
struct atomCoord atoms[NL_ATOMS*NLIPIDS+NSSD]; |
16 |
double time; |
17 |
double Hmat[3][3]; |
18 |
}; |
19 |
|
20 |
strcut frameStruct* myFrames; |
21 |
|
22 |
void rmsd(double startTime, char* outPrefix ){ |
23 |
|
24 |
// list of 'a priori' constants |
25 |
|
26 |
const int nLipAtoms = NL_ATOMS; |
27 |
const int nBonds = NBONDS; |
28 |
const int nLipids = NLIPIDS; |
29 |
const int nSSD = NSSD; |
30 |
const int nAtoms = nLipAtoms * nLipids + nSSD; |
31 |
|
32 |
// variables |
33 |
|
34 |
char outName[500]; |
35 |
FILE* outFile; |
36 |
int i, j, k; |
37 |
int startFrame, corrFrames, framesFinished; |
38 |
int startFound, percentComplete; |
39 |
|
40 |
double Hmat[3][3]; |
41 |
|
42 |
framesFinished = 0; |
43 |
|
44 |
startFound = 0; |
45 |
startFrame = -1; |
46 |
while( !startFound ){ |
47 |
|
48 |
startFrame++; |
49 |
|
50 |
if(startFrame >= nFrames){ |
51 |
|
52 |
fprintf( stderr, |
53 |
"Start Time, %G, was not found in the dump file.\n", |
54 |
startTime ); |
55 |
exit(0); |
56 |
} |
57 |
|
58 |
if(startTime <= frameTimes[startFrame]) |
59 |
startFound = 1; |
60 |
|
61 |
|
62 |
} |
63 |
|
64 |
corrFrames = nFrames - startFrame; |
65 |
myFrames = (struct frameStruct*)calloc(corrFrames, |
66 |
sizeof(struct frameStruct)); |