1 |
mmeineke |
1060 |
#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 |
|
|
|