54 |
|
while( !startFound ){ |
55 |
|
|
56 |
|
startFrame++; |
57 |
– |
|
58 |
– |
if(startTime <= frameTimes[startFrame]) |
59 |
– |
startFound = 1; |
57 |
|
|
58 |
|
if(startFrame >= nFrames){ |
59 |
|
|
62 |
|
startTime ); |
63 |
|
exit(0); |
64 |
|
} |
65 |
+ |
|
66 |
+ |
if(startTime <= frameTimes[startFrame]) |
67 |
+ |
startFound = 1; |
68 |
+ |
|
69 |
+ |
|
70 |
|
} |
71 |
|
|
72 |
|
corrFrames = nFrames - startFrame; |
73 |
|
directorHead = (struct directStr*)calloc(corrFrames, |
74 |
|
sizeof(struct directStr)); |
73 |
– |
|
75 |
|
|
76 |
|
for(i=startFrame; i<nFrames; i++){ |
77 |
|
|
85 |
|
|
86 |
|
readFrame( i, atoms, Hmat ); |
87 |
|
|
88 |
< |
accumDHFrame( i, atoms ); |
88 |
> |
accumDHFrame( i-startFrame, atoms ); |
89 |
|
|
90 |
|
framesFinished++; |
91 |
|
} |
103 |
|
(int)( 100.0 * (double)framesFinished / (double) corrFrames ); |
104 |
|
|
105 |
|
fprintf( stdout, |
106 |
< |
"\rDirector head corr %3d%% complete.", |
106 |
> |
"\rDirector head corr %3d%% complete.\n" |
107 |
|
"done.\n", |
108 |
|
percentComplete ); |
109 |
|
fflush( stdout ); |
223 |
|
directorHead[index].orderTop = 1.5 * max; |
224 |
|
|
225 |
|
ifail = 0; |
225 |
– |
|
226 |
|
dsyev(&job, &uplo, &nfilled, oBottom, &ndiag, evals, work, &lWork, &ifail); |
227 |
|
|
228 |
|
if (ifail) { |