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jlec 10/02/06 21:49:39 |
2 |
|
3 |
Added: 1.2.1-aria.patch |
4 |
Log: |
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Added aria support per 220905 |
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(Portage version: 2.2_rc62/cvs/Linux x86_64) |
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|
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Revision Changes Path |
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1.1 sci-chemistry/cns/files/1.2.1-aria.patch |
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|
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file : http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/cns/files/1.2.1-aria.patch?rev=1.1&view=markup |
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plain: http://sources.gentoo.org/viewcvs.py/gentoo-x86/sci-chemistry/cns/files/1.2.1-aria.patch?rev=1.1&content-type=text/plain |
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|
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Index: 1.2.1-aria.patch |
15 |
=================================================================== |
16 |
diff -arNu aria2.2/cns/src/cns.f aria2.2.new/cns/src/cns.f |
17 |
--- aria2.2/cns/src/cns.f 2007-08-22 17:25:51.000000000 +0200 |
18 |
+++ aria2.2.new/cns/src/cns.f 2009-06-14 15:28:39.907685273 +0200 |
19 |
@@ -12,7 +12,7 @@ |
20 |
C + J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, + |
21 |
C + L.M.Rice, T.Simonson, G.L.Warren + |
22 |
C +===============================================================+ |
23 |
-C + Copyright 1997-2007 Yale University + |
24 |
+C + Copyright 1997-2008 Yale University + |
25 |
C +===============================================================+ |
26 |
C +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ |
27 |
C |
28 |
@@ -470,6 +470,7 @@ |
29 |
INTEGER HNLEN, TMP, PTRSZ, STLEN |
30 |
CHARACTER*(1) CNSPTMP |
31 |
CHARACTER*(4) ST |
32 |
+!$ integer omp_get_max_threads |
33 |
C |
34 |
C write header |
35 |
WRITE(6,'(10X,A)') |
36 |
@@ -511,7 +512,7 @@ |
37 |
&' J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read,', |
38 |
&' L.M.Rice, T.Simonson, G.L.Warren.' |
39 |
WRITE(6,'(10X,A)') |
40 |
- &' Copyright (c) 1997-2007 Yale University' |
41 |
+ &' Copyright (c) 1997-2008 Yale University' |
42 |
WRITE(6,'(10X,A)') |
43 |
&'============================================================' |
44 |
C |
45 |
@@ -526,6 +527,9 @@ |
46 |
WRITE(6,'(10X,7A)') |
47 |
& ' Running on machine: ',HOSTNM(1:HNLEN), |
48 |
& ' (',SYSNM(1:TMP),',',ST(1:STLEN),'-bit)' |
49 |
+!$ write(6,'(31x,a,i3,a)') 'with',omp_get_max_threads(), |
50 |
+!$ & ' threads' |
51 |
+!$C (to change use setenv OMP_NUM_THREADS x) |
52 |
C |
53 |
CALL GETNAM(USERNM,12,TMP) |
54 |
WRITE(6,'(10X,2A)') |
55 |
diff -arNu aria2.2/cns/src/energy.f aria2.2.new/cns/src/energy.f |
56 |
--- aria2.2/cns/src/energy.f 2006-12-18 16:26:49.000000000 +0100 |
57 |
+++ aria2.2.new/cns/src/energy.f 2009-06-14 14:47:57.421262637 +0200 |
58 |
@@ -23,7 +23,8 @@ |
59 |
INTEGER I, NDIM, N |
60 |
DOUBLE PRECISION TOTAL |
61 |
DOUBLE COMPLEX DCVAL |
62 |
- DOUBLE COMPLEX EDUMMY |
63 |
+CCC modifcation ATB 4/27/08 |
64 |
+ DOUBLE PRECISION EDUMMY |
65 |
C parameters |
66 |
DOUBLE PRECISION ZERO, ONE |
67 |
PARAMETER (ZERO=0.0D0, ONE=1.0D0) |
68 |
diff -arNu aria2.2/cns/src/noe.f aria2.2.new/cns/src/noe.f |
69 |
--- aria2.2/cns/src/noe.f 2007-08-22 17:25:51.000000000 +0200 |
70 |
+++ aria2.2.new/cns/src/noe.f 2009-06-14 15:03:30.001587922 +0200 |
71 |
@@ -36,8 +36,8 @@ |
72 |
INTEGER ISLCT(*), JSLCT(*) |
73 |
C local |
74 |
INTEGER I, II, NISLCT, NJSLCT, ICL1, ICL2, NN, ITEMP, IEMODE |
75 |
- CHARACTER*4 CLASS, CLASS2, STEMP, SRESET |
76 |
- DOUBLE PRECISION SCALE, RTEMP, NOEDST, THRESH |
77 |
+ CHARACTER*4 CLASS, CLASS2, STEMP, SRESET, DENMODE |
78 |
+ DOUBLE PRECISION SCALE, RTEMP, NOEDST, THRESH, GAMMA, KAPPA |
79 |
LOGICAL MATCH |
80 |
C parameter |
81 |
DOUBLE PRECISION ZERO, ONE, SIX |
82 |
@@ -140,7 +140,7 @@ |
83 |
& NPEAKI,HEAP(HPNPID),HEAP(HPNSPC), |
84 |
& HEAP(HPNPP1),HEAP(HPNPP2),HEAP(HPNHP1),HEAP(HPNHP2), |
85 |
& HEAP(HPNVOL),HEAP(HPCDIS),HEAP(HPCVOL),NATOM,ISLCT,NISLCT, |
86 |
- & JSLCT,NJSLCT,X,Y,Z) |
87 |
+ & JSLCT,NJSLCT,X,Y,Z,HEAP(HPDENINIT)) |
88 |
C=================================================================== |
89 |
ELSE IF (WD(1:4).EQ.'? ') THEN |
90 |
WRITE(6,'(A,I6,A,I6,A,/,A,F8.3,A,I6)') |
91 |
@@ -167,7 +167,8 @@ |
92 |
C |
93 |
C get the class name: |
94 |
CALL NEXTA4('class-name=',CLASS) |
95 |
- CALL NEXTF('AVERaging=',RTEMP) |
96 |
+CCC modification ATB 4/27/08 |
97 |
+ CALL NEXTF('AVEXponent=',RTEMP) |
98 |
DO I=1,NOECCN |
99 |
CALL EQSTWC(NOECNM(I),4,CLASS,4,1,1,MATCH) |
100 |
IF (MATCH) THEN |
101 |
@@ -179,7 +180,8 @@ |
102 |
C |
103 |
C get the class name: |
104 |
CALL NEXTA4('class-name=',CLASS) |
105 |
- CALL NEXTF('AVERaging=',RTEMP) |
106 |
+CCC modification ATB 4/27/08 |
107 |
+ CALL NEXTF('OREXponent=',RTEMP) |
108 |
DO I=1,NOECCN |
109 |
CALL EQSTWC(NOECNM(I),4,CLASS,4,1,1,MATCH) |
110 |
IF (MATCH) THEN |
111 |
@@ -585,6 +587,38 @@ |
112 |
IF (NOEICV.GT.0) CALL NOEPRI(THRESH,1) |
113 |
END IF |
114 |
C==================================================================== |
115 |
+CCC modification ATB 5/02/08 |
116 |
+ ELSE IF (WD(1:4).EQ.'OUTD') THEN |
117 |
+ CALL NOEOUT(0) |
118 |
+ IF (NOEICV.GT.0) CALL NOEOUT(1) |
119 |
+C==================================================================== |
120 |
+CCC modification ATB 4/25/08 |
121 |
+ ELSE IF (WD(1:3).EQ.'DEN') THEN |
122 |
+ CALL NEXTWD('DEN>') |
123 |
+ IF (WD(1:4).NE.'INIT'.AND.WD(1:4).NE.'UPDA') THEN |
124 |
+ WRITE(6,'(A)') ' %NOE-ERR: DEN expects INIT or UPDAte' |
125 |
+ ELSE |
126 |
+ DENMODE=WD(1:4) |
127 |
+ GAMMA=0.0D0 |
128 |
+ KAPPA=0.0D0 |
129 |
+ IF (DENMODE.EQ.'UPDA') THEN |
130 |
+ CALL NEXTWD('DEN>') |
131 |
+ IF (WD(1:4).NE.'GAMM') THEN |
132 |
+ WRITE(6,'(A)') ' %NOE-ERR: DEN UPDAte expects GAMMa parameter' |
133 |
+ ELSE |
134 |
+ CALL NEXTF('GAMMa=',GAMMA) |
135 |
+ CALL NEXTWD('DEN>') |
136 |
+ IF (WD(1:4).NE.'KAPP') THEN |
137 |
+ WRITE(6,'(A)') ' %NOE-ERR: DEN UPDAte expects KAPPa parameter' |
138 |
+ ELSE |
139 |
+ CALL NEXTF('KAPPa=',KAPPA) |
140 |
+ END IF |
141 |
+ END IF |
142 |
+ END IF |
143 |
+ CALL NOEDEN(DENMODE,GAMMA,KAPPA,0) |
144 |
+ IF (NOEICV.GT.0) CALL NOEDEN(DENMODE,GAMMA,KAPPA,1) |
145 |
+ END IF |
146 |
+C==================================================================== |
147 |
ELSE IF (WD(1:4).EQ.'ANAL') THEN |
148 |
CALL NEXTA4('ANALyse=',RANA) |
149 |
C==================================================================== |
150 |
@@ -683,7 +717,7 @@ |
151 |
& NOEXCL,NPEAKI,NOEPID,NOESPC,NOEPP1,NOEPP2,NOEHP1, |
152 |
$ NOEHP2,NOEVOL,NOECDI, |
153 |
& NOECVO,NATOM,ISLCT,NISLCT, |
154 |
- & JSLCT,NJSLCT,X,Y,Z) |
155 |
+ & JSLCT,NJSLCT,X,Y,Z,NOEDENINIT) |
156 |
C |
157 |
C Subroutine parses an NOE ASSIgn statement and |
158 |
C puts the information into the NOE restraints list |
159 |
@@ -706,7 +740,7 @@ |
160 |
DOUBLE PRECISION NOEPP1(*),NOEPP2(*),NOEHP1(*),NOEHP2(*) |
161 |
DOUBLE PRECISION NOEVOL(*), NOECDI(*),NOECVO(*) |
162 |
INTEGER NATOM, ISLCT(*), NISLCT, JSLCT(*), NJSLCT |
163 |
- DOUBLE PRECISION X(*), Y(*), Z(*) |
164 |
+ DOUBLE PRECISION X(*), Y(*), Z(*), NOEDENINIT(*) |
165 |
C local |
166 |
INTEGER I, II, JJ, J, TISLCT, TJSLCT, PEAKID |
167 |
LOGICAL SUCCES,OK |
168 |
@@ -737,6 +771,10 @@ |
169 |
CALL NEXTF('lower-average-distance=',NOELOW(NOENUM)) |
170 |
CALL NEXTF('higher-average-distance=',NOEHIG(NOENUM)) |
171 |
C |
172 |
+C initialize initial DEN distance |
173 |
+ NOEDENINIT(NOENUM)=ZERO |
174 |
+ |
175 |
+C |
176 |
C initialize time-average and running average stuff |
177 |
C |
178 |
C set the time-averaged distance and |
179 |
@@ -1732,6 +1770,232 @@ |
180 |
RETURN |
181 |
END |
182 |
C==================================================================== |
183 |
+ SUBROUTINE NOEOUT(ITEST) |
184 |
+C |
185 |
+C print a list of current NOE restraints |
186 |
+C as assign statements |
187 |
+C Front-end for NOEPR3 |
188 |
+ IMPLICIT NONE |
189 |
+C I/O |
190 |
+ INCLUDE 'cns.inc' |
191 |
+ INCLUDE 'heap.inc' |
192 |
+ INCLUDE 'noe.inc' |
193 |
+ INTEGER ITEST |
194 |
+C begin |
195 |
+ CALL NOEPR3(ITEST, |
196 |
+ & HEAP(HPNORR),HEAP(HPNIPR),HEAP(HPNILS),HEAP(HPNJPR), |
197 |
+ & HEAP(HPNJLS),HEAP(HPNCND),HEAP(HPNRAV),HEAP(HPNRRV), |
198 |
+ & HEAP(HPNDIS),HEAP(HPNLOW),HEAP(HPNHIG), |
199 |
+ & HEAP(HPNVIO),HEAP(HPNCV), HEAP(HPNPID)) |
200 |
+ |
201 |
+ RETURN |
202 |
+ END |
203 |
+C==================================================================== |
204 |
+ SUBROUTINE NOEPR3(ITEST, |
205 |
+ & NOEORR,NOEIPR,NOEILS,NOEJPR, |
206 |
+ & NOEJLS,NOECND,NOERAV,NOERRV, |
207 |
+ & NOEDIS,NOELOW,NOEHIG, |
208 |
+ & NOEVIO,NOECV,NOEPID) |
209 |
+ IMPLICIT NONE |
210 |
+C I/O |
211 |
+ INCLUDE 'cns.inc' |
212 |
+ INCLUDE 'noe.inc' |
213 |
+ INCLUDE 'mtf.inc' |
214 |
+ INCLUDE 'pick.inc' |
215 |
+ INCLUDE 'comand.inc' |
216 |
+ INCLUDE 'numbers.inc' |
217 |
+ INTEGER ITEST |
218 |
+C |
219 |
+C global NOE arrays on HEAP |
220 |
+C restraint and atom pointers |
221 |
+ INTEGER NOEORR(*),NOEIPR(*),NOEILS(*),NOEJPR(*),NOEJLS(*) |
222 |
+C classes |
223 |
+ INTEGER NOECND(*) |
224 |
+C averages |
225 |
+ DOUBLE PRECISION NOERAV(*),NOERRV(*) |
226 |
+C target distance and errors |
227 |
+ DOUBLE PRECISION NOEDIS(*),NOELOW(*),NOEHIG(*) |
228 |
+C number of violations |
229 |
+ INTEGER NOEVIO(*) |
230 |
+C time average pointer, test set, restraint number |
231 |
+ INTEGER NOECV(*), NOEPID(*) |
232 |
+C |
233 |
+C local |
234 |
+ INTEGER N, K, I, J, CLASS, NORR |
235 |
+ INTEGER I1, I2 |
236 |
+C begin |
237 |
+ IF (NOENUM.GT.0) THEN |
238 |
+C |
239 |
+C loop over all classes |
240 |
+ DO CLASS=1,NOECCN |
241 |
+ IF (NOEPOT(CLASS).EQ.NOESYM.OR. |
242 |
+ & NOEPOT(CLASS).EQ.NOEHDI.OR. |
243 |
+ & NOEPOT(CLASS).EQ.NOE3DP) THEN |
244 |
+ CALL WRNDIE(-5,'NOEPRI', |
245 |
+ & 'DENOut not possible with POTEntial set to SYMM, HIGH, or 3DPO') |
246 |
+ ELSE |
247 |
+C |
248 |
+C loop over all NOE's belonging to this class |
249 |
+ DO N=1,NOENUM |
250 |
+ IF ((ITEST.EQ.0.AND.NOECV(N).NE.NOEICV).OR. |
251 |
+ & (ITEST.EQ.1.AND.NOECV(N).EQ.NOEICV)) THEN |
252 |
+ IF (NOECND(N).EQ.CLASS) THEN |
253 |
+C |
254 |
+C WE ONLY TAKE THE FIRST FROM EACH SET |
255 |
+ NORR=NOEORR(N)+1 |
256 |
+C |
257 |
+C DO I=NOEIPR(NORR)+1,NOEIPR(NORR+1) |
258 |
+C |
259 |
+C WE ONLY TAKE THE FIRST FROM EACH SET |
260 |
+ I=NOEIPR(NORR)+1 |
261 |
+ K=NOEILS(I) |
262 |
+ I1=K |
263 |
+C |
264 |
+C WE ONLY TAKE THE FIRST FROM EACH SET |
265 |
+ J=NOEJPR(NORR)+1 |
266 |
+ K=NOEJLS(J) |
267 |
+ I2=K |
268 |
+C |
269 |
+ WRITE(PUNIT,'(A,I6,A,I6,A,F6.3,A,F6.3,A,F6.3)') |
270 |
+ & 'ASSIGn (id ', |
271 |
+ & I1, ' ) (id ', I2, ' ) ', NOEDIS(N), |
272 |
+ & ' ', NOELOW(N), ' ', NOEHIG(N) |
273 |
+C |
274 |
+ END IF |
275 |
+ END IF |
276 |
+ END DO |
277 |
+ END IF |
278 |
+ END DO |
279 |
+ END IF |
280 |
+ RETURN |
281 |
+ END |
282 |
+C==================================================================== |
283 |
+ SUBROUTINE NOEDEN(DENMODE,GAMMA,KAPPA,ITEST) |
284 |
+C |
285 |
+C print a list of current NOE restraints |
286 |
+C Front-end for NOEPR2 |
287 |
+ IMPLICIT NONE |
288 |
+C I/O |
289 |
+ INCLUDE 'cns.inc' |
290 |
+ INCLUDE 'heap.inc' |
291 |
+ INCLUDE 'noe.inc' |
292 |
+ CHARACTER*4 DENMODE |
293 |
+ DOUBLE PRECISION GAMMA, KAPPA |
294 |
+ INTEGER ITEST |
295 |
+C begin |
296 |
+ CALL NOEDEN2(DENMODE,GAMMA,KAPPA,ITEST, |
297 |
+ & HEAP(HPNORR),HEAP(HPNIPR),HEAP(HPNILS),HEAP(HPNJPR), |
298 |
+ & HEAP(HPNJLS),HEAP(HPNCND),HEAP(HPNRAV),HEAP(HPNRRV), |
299 |
+ & HEAP(HPNDIS),HEAP(HPNLOW),HEAP(HPNHIG), |
300 |
+ & HEAP(HPNVIO),HEAP(HPNCV), HEAP(HPNPID), |
301 |
+ & HEAP(HPDENINIT)) |
302 |
+ |
303 |
+ RETURN |
304 |
+ END |
305 |
+C==================================================================== |
306 |
+ SUBROUTINE NOEDEN2(DENMODE,GAMMA,KAPPA,ITEST, |
307 |
+ & NOEORR,NOEIPR,NOEILS,NOEJPR, |
308 |
+ & NOEJLS,NOECND,NOERAV,NOERRV, |
309 |
+ & NOEDIS,NOELOW,NOEHIG, |
310 |
+ & NOEVIO,NOECV,NOEPID,NOEDENINIT) |
311 |
+ IMPLICIT NONE |
312 |
+C I/O |
313 |
+ INCLUDE 'cns.inc' |
314 |
+ INCLUDE 'noe.inc' |
315 |
+ INCLUDE 'mtf.inc' |
316 |
+ INCLUDE 'pick.inc' |
317 |
+ INCLUDE 'comand.inc' |
318 |
+ INCLUDE 'numbers.inc' |
319 |
+ CHARACTER*4 DENMODE |
320 |
+ DOUBLE PRECISION GAMMA,KAPPA |
321 |
+ INTEGER ITEST |
322 |
+C |
323 |
+C global NOE arrays on HEAP |
324 |
+C restraint and atom pointers |
325 |
+ INTEGER NOEORR(*),NOEIPR(*),NOEILS(*),NOEJPR(*),NOEJLS(*) |
326 |
+C classes |
327 |
+ INTEGER NOECND(*) |
328 |
+C averages |
329 |
+ DOUBLE PRECISION NOERAV(*),NOERRV(*) |
330 |
+C target distance and errors |
331 |
+ DOUBLE PRECISION NOEDIS(*),NOELOW(*),NOEHIG(*) |
332 |
+C number of violations |
333 |
+ INTEGER NOEVIO(*) |
334 |
+C time average pointer, test set, restraint number |
335 |
+ INTEGER NOECV(*), NOEPID(*) |
336 |
+C initial den distance |
337 |
+ DOUBLE PRECISION NOEDENINIT(*) |
338 |
+C |
339 |
+C local |
340 |
+ DOUBLE PRECISION EN, NOERMS, NOERM2(NOECMX), THRESH |
341 |
+ DOUBLE COMPLEX DBCOMP |
342 |
+ DOUBLE PRECISION DBPREC |
343 |
+ INTEGER NOENU2(NOECMX) |
344 |
+ INTEGER NOEVIT |
345 |
+ INTEGER N, K, I, J, CLASS, NOENUML, NORR |
346 |
+ CHARACTER*6 SSAVE |
347 |
+ CHARACTER*11 SSPOT |
348 |
+ LOGICAL QHEAD |
349 |
+C begin |
350 |
+ THRESH=-0.1 |
351 |
+ NOERMS=ZERO |
352 |
+ NOEVIT=0 |
353 |
+ NOENUML=0 |
354 |
+ IF (NOENUM.GT.0) THEN |
355 |
+C |
356 |
+C |
357 |
+C loop over all classes |
358 |
+ DO CLASS=1,NOECCN |
359 |
+ NOENU2(CLASS)=0 |
360 |
+ NOERM2(CLASS)=ZERO |
361 |
+ NOEVIO(CLASS)=0 |
362 |
+ IF (NOEPOT(CLASS).EQ.NOESYM.OR. |
363 |
+ & NOEPOT(CLASS).EQ.NOEHDI.OR. |
364 |
+ & NOEPOT(CLASS).EQ.NOE3DP) THEN |
365 |
+ CALL WRNDIE(-5,'NOEPRI', |
366 |
+ & 'DEN not possible with POTEntial set to SYMM, HIGH, or 3DPO') |
367 |
+ ELSE |
368 |
+C |
369 |
+C loop over all NOE's belonging to this class |
370 |
+ QHEAD=.TRUE. |
371 |
+ DO N=1,NOENUM |
372 |
+ IF ((ITEST.EQ.0.AND.NOECV(N).NE.NOEICV).OR. |
373 |
+ & (ITEST.EQ.1.AND.NOECV(N).EQ.NOEICV)) THEN |
374 |
+ IF (NOECND(N).EQ.CLASS) THEN |
375 |
+ NOENUML=NOENUML+1 |
376 |
+C |
377 |
+C get NOE energy, current distance (in PCDATA(PCGEOM), and other results |
378 |
+ CALL ENOE(EN,'ANAL',N) |
379 |
+ NOERMS=NOERMS+PCDATA(PCDEVI)**2 |
380 |
+ NOERM2(CLASS)=NOERM2(CLASS)+PCDATA(PCDEVI)**2 |
381 |
+ NOENU2(CLASS)=NOENU2(CLASS)+1 |
382 |
+ IF (ABS(PCDATA(PCDEVI)).GT.THRESH) THEN |
383 |
+ NOEVIO(CLASS)=NOEVIO(CLASS)+1 |
384 |
+ NOEVIT=NOEVIT+1 |
385 |
+ END IF |
386 |
+C |
387 |
+ IF (DENMODE.EQ.'INIT') THEN |
388 |
+C |
389 |
+C initialization |
390 |
+ NOEDENINIT(N)=PCDATA(PCGEOM) |
391 |
+CCCCxxx NOEDIS(N)=PCDATA(PCGEOM) |
392 |
+ ELSE |
393 |
+C |
394 |
+C update step |
395 |
+ NOEDIS(N)=NOEDIS(N)+KAPPA*(GAMMA*(PCDATA(PCGEOM)-NOEDIS(N))+ |
396 |
+ & (ONE-GAMMA)*(NOEDENINIT(N)-NOEDIS(N)) ) |
397 |
+ END IF |
398 |
+C |
399 |
+ END IF |
400 |
+ END IF |
401 |
+ END DO |
402 |
+ END IF |
403 |
+ END DO |
404 |
+C |
405 |
+ END IF |
406 |
+ RETURN |
407 |
+ END |
408 |
+C==================================================================== |
409 |
SUBROUTINE ENOE(EN,ANALYS,NA) |
410 |
C |
411 |
C Routine computes force field for NOE restraints |
412 |
@@ -3357,6 +3621,7 @@ |
413 |
HPNRRV=0 |
414 |
HPNNSP=0 |
415 |
HPNDIS=0 |
416 |
+ HPDENINIT=0 |
417 |
HPNLOW=0 |
418 |
HPNHIG=0 |
419 |
HPNWGH=0 |
420 |
@@ -3373,7 +3638,6 @@ |
421 |
HPNVOL=0 |
422 |
HPCVOL=0 |
423 |
HPCDIS=0 |
424 |
- HPNPRD=0 |
425 |
C |
426 |
C |
427 |
C reset other variables |
428 |
@@ -3463,6 +3727,7 @@ |
429 |
IF (HPNRRV.NE.0) CALL FREHP(HPNRRV,IREAL8(NOEMAX)) |
430 |
IF (HPNNSP.NE.0) CALL FREHP(HPNNSP,INTEG4(NOEMAX)) |
431 |
IF (HPNDIS.NE.0) CALL FREHP(HPNDIS,IREAL8(NOEMAX)) |
432 |
+ IF (HPDENINIT.NE.0) CALL FREHP(HPDENINIT,IREAL8(NOEMAX)) |
433 |
IF (HPNLOW.NE.0) CALL FREHP(HPNLOW,IREAL8(NOEMAX)) |
434 |
IF (HPNHIG.NE.0) CALL FREHP(HPNHIG,IREAL8(NOEMAX)) |
435 |
IF (HPNWGH.NE.0) CALL FREHP(HPNWGH,IREAL8(NOEMAX)) |
436 |
@@ -3495,6 +3760,7 @@ |
437 |
HPNRRV=0 |
438 |
HPNNSP=0 |
439 |
HPNDIS=0 |
440 |
+ HPDENINIT=0 |
441 |
HPNLOW=0 |
442 |
HPNHIG=0 |
443 |
HPNWGH=0 |
444 |
@@ -3511,7 +3777,6 @@ |
445 |
HPNVOL=0 |
446 |
HPCVOL=0 |
447 |
HPCDIS=0 |
448 |
- HPNPRD=0 |
449 |
C |
450 |
C now allocate new space |
451 |
IF (NOENEW.GT.0) THEN |
452 |
@@ -3536,6 +3801,7 @@ |
453 |
HPNRRV=ALLHP(IREAL8(NOENEW)) |
454 |
HPNNSP=ALLHP(INTEG4(NOENEW)) |
455 |
HPNDIS=ALLHP(IREAL8(NOENEW)) |
456 |
+ HPDENINIT=ALLHP(IREAL8(NOENEW)) |
457 |
HPNCND=ALLHP(INTEG4(NOENEW)) |
458 |
HPNJLS=ALLHP(INTEG4(NOENEW)) |
459 |
HPNJPR=ALLHP(INTEG4(NOENEW)) |
460 |
diff -arNu aria2.2/cns/src/noe.inc aria2.2.new/cns/src/noe.inc |
461 |
--- aria2.2/cns/src/noe.inc 2007-08-22 17:25:51.000000000 +0200 |
462 |
+++ aria2.2.new/cns/src/noe.inc 2009-06-14 15:24:50.995208687 +0200 |
463 |
@@ -29,6 +29,9 @@ |
464 |
C list for distances and +/- error estimates (heap pointers) |
465 |
INTEGER HPNDIS, HPNLOW, HPNHIG |
466 |
C |
467 |
+C list for initial DEN distances |
468 |
+ INTEGER HPDENINIT |
469 |
+C |
470 |
C individual weights on restraints |
471 |
INTEGER HPNWGH |
472 |
C |
473 |
@@ -119,7 +122,7 @@ |
474 |
INTEGER HPNVIO, HPNEXC, HPNNUM |
475 |
|
476 |
C peak identifier |
477 |
- INTEGER NPEAKI, HPNPID, HPNPRD |
478 |
+ INTEGER NPEAKI, HPNPID |
479 |
C |
480 |
C |
481 |
C |
482 |
@@ -142,7 +145,7 @@ |
483 |
& NMONO, RAVEXP, NOECOR, NOEICV, |
484 |
& HPNVIO, HPNEXC, HPNNUM, |
485 |
& NPEAKI, HPNPID, IDIMER, HPNPP1, HPNPP2, |
486 |
- & HPNHP1, HPNHP2, HPNVOL, HPCVOL, HPCDIS, HPNPRD |
487 |
+ & HPNHP1, HPNHP2, HPNVOL, HPCVOL, HPCDIS, HPDENINIT |
488 |
C |
489 |
C character string block |
490 |
C |