1 |
#define _FILE_OFFSET_BITS 64 |
2 |
|
3 |
#include <stdio.h> |
4 |
#include <stdlib.h> |
5 |
#include <math.h> |
6 |
#include <mkl_lapack64.h> |
7 |
|
8 |
|
9 |
#include "params.h" |
10 |
#include "tcProps.h" |
11 |
#include "readWrite.h" |
12 |
#include "directorHead.h" |
13 |
|
14 |
|
15 |
|
16 |
struct directStr{ |
17 |
double uTop[3]; |
18 |
double uBottom[3]; |
19 |
double orderTop; |
20 |
double orderBottom; |
21 |
double time; |
22 |
}; |
23 |
|
24 |
struct directStr* directorHead; |
25 |
|
26 |
|
27 |
void accumDHFrame( int index, struct atomCoord *atoms ); |
28 |
|
29 |
void calcDirHeadCorr(double startTime, struct atomCoord* atoms, |
30 |
char* outPrefix ){ |
31 |
|
32 |
// list of 'a priori' constants |
33 |
|
34 |
const int nLipAtoms = NL_ATOMS; |
35 |
const int nBonds = NBONDS; |
36 |
const int nLipids = NLIPIDS; |
37 |
const int nSSD = NSSD; |
38 |
const int nAtoms = nLipAtoms * nLipids + nSSD; |
39 |
|
40 |
// variables |
41 |
|
42 |
char outName[500]; |
43 |
FILE* outFile; |
44 |
int i, j, k; |
45 |
int startFrame, corrFrames, framesFinished; |
46 |
int startFound, percentComplete; |
47 |
|
48 |
double Hmat[3][3]; |
49 |
|
50 |
framesFinished = 0; |
51 |
|
52 |
startFound = 0; |
53 |
startFrame = -1; |
54 |
while( !startFound ){ |
55 |
|
56 |
startFrame++; |
57 |
|
58 |
if(startTime <= frameTimes[startFrame]) |
59 |
startFound = 1; |
60 |
|
61 |
if(startFrame >= nFrames){ |
62 |
|
63 |
fprintf( stderr, |
64 |
"Start Time, %G, was not found in the dump file.\n", |
65 |
startTime ); |
66 |
exit(0); |
67 |
} |
68 |
} |
69 |
|
70 |
corrFrames = nFrames - startFrame; |
71 |
directorHead = (struct directStr*)calloc(corrFrames, |
72 |
sizeof(struct directStr)); |
73 |
|
74 |
|
75 |
for(i=startFrame; i<nFrames; i++){ |
76 |
|
77 |
percentComplete = |
78 |
(int)( 100.0 * (double)framesFinished / (double) corrFrames ); |
79 |
|
80 |
// fprintf( stdout, |
81 |
// "\rDirector head corr %3d%% complete.", |
82 |
// percentComplete ); |
83 |
// fflush( stdout ); |
84 |
|
85 |
readFrame( i, atoms, Hmat ); |
86 |
|
87 |
accumDHFrame( i, atoms ); |
88 |
|
89 |
framesFinished++; |
90 |
} |
91 |
|
92 |
// sprintf( outName, "%s.dirHead", outPrefix ); |
93 |
// outFile = fopen( outName, "w" ); |
94 |
|
95 |
|
96 |
|
97 |
|
98 |
// fflush(outFile); |
99 |
// fclose(outFile); |
100 |
|
101 |
percentComplete = |
102 |
(int)( 100.0 * (double)framesFinished / (double) corrFrames ); |
103 |
|
104 |
fprintf( stdout, |
105 |
"\rDirector head corr %3d%% complete.", |
106 |
"done.\n", |
107 |
percentComplete ); |
108 |
fflush( stdout ); |
109 |
} |
110 |
|
111 |
|
112 |
void accumDHFrame( int index, struct atomCoord *atoms ){ |
113 |
|
114 |
// list of 'a priori' constants |
115 |
|
116 |
const int nLipAtoms = NL_ATOMS; |
117 |
const int nBonds = NBONDS; |
118 |
const int nLipids = NLIPIDS; |
119 |
const int nSSD = NSSD; |
120 |
const int nAtoms = nLipAtoms * nLipids + nSSD; |
121 |
const double oneThird = 1.0 / 3.0; |
122 |
|
123 |
int i,j,k; |
124 |
int nTop; |
125 |
int nBot; |
126 |
int lWork; |
127 |
int nfilled; |
128 |
int ndiag; |
129 |
int ifail; |
130 |
|
131 |
double oTop[3][3]; |
132 |
double oBottom[3][3]; |
133 |
double evals[3]; |
134 |
double work[9]; |
135 |
double *u; |
136 |
double max; |
137 |
int which; |
138 |
|
139 |
char job, uplo; |
140 |
|
141 |
job = 'V'; |
142 |
uplo = 'U'; |
143 |
nfilled = 3; |
144 |
ndiag = 3; |
145 |
lWork = 9; |
146 |
|
147 |
for(i=0;i<3;i++){ |
148 |
for(j=0;j<3;j++){ |
149 |
oTop[i][j] = 0.0; |
150 |
oBottom[i][j] = 0.0; |
151 |
} |
152 |
} |
153 |
|
154 |
nTop = 0; |
155 |
nBot = 0; |
156 |
for(i=0;i<nLipids;i++){ |
157 |
|
158 |
k = i*nLipAtoms; |
159 |
u = atoms[k].u; |
160 |
if(atoms[k].pos[2] > 0){ |
161 |
|
162 |
oTop[0][0] += u[0] * u[0] - oneThird; |
163 |
oTop[0][1] += u[0] * u[1]; |
164 |
oTop[0][2] += u[0] * u[2]; |
165 |
|
166 |
oTop[1][0] += u[1] * u[0]; |
167 |
oTop[1][1] += u[1] * u[1] - oneThird; |
168 |
oTop[1][2] += u[1] * u[2]; |
169 |
|
170 |
oTop[2][0] += u[2] * u[0]; |
171 |
oTop[2][1] += u[2] * u[1]; |
172 |
oTop[2][2] += u[2] * u[2] - oneThird; |
173 |
|
174 |
nTop++; |
175 |
} |
176 |
else{ |
177 |
|
178 |
oBottom[0][0] += u[0] * u[0] - oneThird; |
179 |
oBottom[0][1] += u[0] * u[1]; |
180 |
oBottom[0][2] += u[0] * u[2]; |
181 |
|
182 |
oBottom[1][0] += u[1] * u[0]; |
183 |
oBottom[1][1] += u[1] * u[1] - oneThird; |
184 |
oBottom[1][2] += u[1] * u[2]; |
185 |
|
186 |
oBottom[2][0] += u[2] * u[0]; |
187 |
oBottom[2][1] += u[2] * u[1]; |
188 |
oBottom[2][2] += u[2] * u[2] - oneThird; |
189 |
|
190 |
nBot++; |
191 |
} |
192 |
} |
193 |
|
194 |
for(i=0;i<3;i++){ |
195 |
for(j=0;j<3;j++){ |
196 |
oTop[i][j] /= (double)nTop; |
197 |
oBottom[i][j] /= (double)nBot; |
198 |
} |
199 |
} |
200 |
|
201 |
ifail = 0; |
202 |
|
203 |
dsyev(&job, &uplo, &nfilled, oTop, &ndiag, evals, work, &lWork, &ifail); |
204 |
|
205 |
if (ifail) { |
206 |
fprintf(stderr, "dsyev screwed something up!\n"); |
207 |
exit(0); |
208 |
} |
209 |
|
210 |
max = 0.0; |
211 |
for (i=0; i<3;i++) { |
212 |
if (fabs(evals[i]) > max) { |
213 |
which = i; |
214 |
max = fabs(evals[i]); |
215 |
} |
216 |
} |
217 |
|
218 |
for (i = 0; i < 3; i++) { |
219 |
directorHead[index].uTop[i] = oTop[which][i]; |
220 |
} |
221 |
|
222 |
directorHead[index].orderTop = 1.5 * max; |
223 |
|
224 |
ifail = 0; |
225 |
|
226 |
dsyev(&job, &uplo, &nfilled, oBottom, &ndiag, evals, work, &lWork, &ifail); |
227 |
|
228 |
if (ifail) { |
229 |
fprintf(stderr, "dsyev screwed something up!\n"); |
230 |
exit(0); |
231 |
} |
232 |
|
233 |
max = 0.0; |
234 |
for (i=0; i<3;i++) { |
235 |
if (fabs(evals[i]) > max) { |
236 |
which = i; |
237 |
max = fabs(evals[i]); |
238 |
} |
239 |
} |
240 |
|
241 |
for (i = 0; i < 3; i++) { |
242 |
directorHead[index].uBottom[i] = oBottom[which][i]; |
243 |
} |
244 |
|
245 |
directorHead[index].orderBottom = 1.5 * max; |
246 |
|
247 |
directorHead[index].time = frameTimes[index]; |
248 |
|
249 |
fprintf(stderr, |
250 |
"frame[%d] => orderTop = %6G; < %6G, %6G, %6G >\n" |
251 |
" orderBottom = %6G; < %6G, %6G, %6G >\n\n", |
252 |
index, |
253 |
directorHead[index].orderTop, |
254 |
directorHead[index].uTop[0], |
255 |
directorHead[index].uTop[1], |
256 |
directorHead[index].uTop[2], |
257 |
directorHead[index].orderBottom, |
258 |
directorHead[index].uBottom[0], |
259 |
directorHead[index].uBottom[1], |
260 |
directorHead[index].uBottom[2] ); |
261 |
} |
262 |
|