1 |
< |
#include <cstdlib> |
1 |
> |
#include <algorithm> |
2 |
> |
#include <stdlib.h> |
3 |
|
#include <iostream> |
4 |
< |
#include <cmath> |
5 |
< |
|
4 |
> |
#include <math.h> |
5 |
> |
#include <string> |
6 |
> |
#include <sprng.h> |
7 |
|
#include "SimSetup.hpp" |
8 |
+ |
#include "ReadWrite.hpp" |
9 |
|
#include "parse_me.h" |
10 |
|
#include "Integrator.hpp" |
11 |
|
#include "simError.h" |
12 |
+ |
#include "ConjugateMinimizer.hpp" |
13 |
|
|
14 |
|
#ifdef IS_MPI |
15 |
|
#include "mpiBASS.h" |
18 |
|
|
19 |
|
// some defines for ensemble and Forcefield cases |
20 |
|
|
21 |
< |
#define NVE_ENS 0 |
22 |
< |
#define NVT_ENS 1 |
23 |
< |
#define NPTi_ENS 2 |
24 |
< |
#define NPTf_ENS 3 |
25 |
< |
#define NPTim_ENS 4 |
22 |
< |
#define NPTfm_ENS 5 |
21 |
> |
#define NVE_ENS 0 |
22 |
> |
#define NVT_ENS 1 |
23 |
> |
#define NPTi_ENS 2 |
24 |
> |
#define NPTf_ENS 3 |
25 |
> |
#define NPTxyz_ENS 4 |
26 |
|
|
27 |
|
|
28 |
< |
#define FF_DUFF 0 |
29 |
< |
#define FF_LJ 1 |
30 |
< |
#define FF_EAM 2 |
28 |
> |
#define FF_DUFF 0 |
29 |
> |
#define FF_LJ 1 |
30 |
> |
#define FF_EAM 2 |
31 |
> |
#define FF_H2O 3 |
32 |
|
|
33 |
+ |
using namespace std; |
34 |
+ |
|
35 |
+ |
/** |
36 |
+ |
* Check whether dividend is divisble by divisor or not |
37 |
+ |
*/ |
38 |
+ |
bool isDivisible(double dividend, double divisor){ |
39 |
+ |
double tolerance = 0.000001; |
40 |
+ |
double quotient; |
41 |
+ |
double diff; |
42 |
+ |
int intQuotient; |
43 |
+ |
|
44 |
+ |
quotient = dividend / divisor; |
45 |
+ |
|
46 |
+ |
if (quotient < 0) |
47 |
+ |
quotient = -quotient; |
48 |
+ |
|
49 |
+ |
intQuotient = int (quotient + tolerance); |
50 |
+ |
|
51 |
+ |
diff = fabs(fabs(dividend) - intQuotient * fabs(divisor)); |
52 |
+ |
|
53 |
+ |
if (diff <= tolerance) |
54 |
+ |
return true; |
55 |
+ |
else |
56 |
+ |
return false; |
57 |
+ |
} |
58 |
+ |
|
59 |
|
SimSetup::SimSetup(){ |
60 |
+ |
|
61 |
+ |
initSuspend = false; |
62 |
+ |
isInfoArray = 0; |
63 |
+ |
nInfo = 1; |
64 |
+ |
|
65 |
|
stamps = new MakeStamps(); |
66 |
|
globals = new Globals(); |
67 |
< |
|
67 |
> |
|
68 |
> |
|
69 |
|
#ifdef IS_MPI |
70 |
< |
strcpy( checkPointMsg, "SimSetup creation successful" ); |
70 |
> |
strcpy(checkPointMsg, "SimSetup creation successful"); |
71 |
|
MPIcheckPoint(); |
72 |
|
#endif // IS_MPI |
73 |
|
} |
77 |
|
delete globals; |
78 |
|
} |
79 |
|
|
80 |
< |
void SimSetup::parseFile( char* fileName ){ |
80 |
> |
void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){ |
81 |
> |
info = the_info; |
82 |
> |
nInfo = theNinfo; |
83 |
> |
isInfoArray = 1; |
84 |
> |
initSuspend = true; |
85 |
> |
} |
86 |
|
|
87 |
+ |
|
88 |
+ |
void SimSetup::parseFile(char* fileName){ |
89 |
|
#ifdef IS_MPI |
90 |
< |
if( worldRank == 0 ){ |
90 |
> |
if (worldRank == 0){ |
91 |
|
#endif // is_mpi |
92 |
< |
|
92 |
> |
|
93 |
|
inFileName = fileName; |
94 |
< |
set_interface_stamps( stamps, globals ); |
95 |
< |
|
94 |
> |
set_interface_stamps(stamps, globals); |
95 |
> |
|
96 |
|
#ifdef IS_MPI |
97 |
|
mpiEventInit(); |
98 |
|
#endif |
99 |
|
|
100 |
< |
yacc_BASS( fileName ); |
100 |
> |
yacc_BASS(fileName); |
101 |
|
|
102 |
|
#ifdef IS_MPI |
103 |
|
throwMPIEvent(NULL); |
104 |
|
} |
105 |
< |
else receiveParse(); |
105 |
> |
else{ |
106 |
> |
receiveParse(); |
107 |
> |
} |
108 |
|
#endif |
109 |
|
|
110 |
|
} |
111 |
|
|
112 |
|
#ifdef IS_MPI |
113 |
|
void SimSetup::receiveParse(void){ |
114 |
< |
|
115 |
< |
set_interface_stamps( stamps, globals ); |
116 |
< |
mpiEventInit(); |
117 |
< |
MPIcheckPoint(); |
73 |
< |
mpiEventLoop(); |
74 |
< |
|
114 |
> |
set_interface_stamps(stamps, globals); |
115 |
> |
mpiEventInit(); |
116 |
> |
MPIcheckPoint(); |
117 |
> |
mpiEventLoop(); |
118 |
|
} |
119 |
|
|
120 |
|
#endif // is_mpi |
121 |
|
|
122 |
< |
void SimSetup::createSim( void ){ |
122 |
> |
void SimSetup::createSim(void){ |
123 |
|
|
81 |
– |
int i, j, k, globalAtomIndex; |
82 |
– |
|
124 |
|
// gather all of the information from the Bass file |
125 |
< |
|
125 |
> |
|
126 |
|
gatherInfo(); |
127 |
|
|
128 |
|
// creation of complex system objects |
130 |
|
sysObjectsCreation(); |
131 |
|
|
132 |
|
// check on the post processing info |
133 |
< |
|
133 |
> |
|
134 |
|
finalInfoCheck(); |
135 |
|
|
136 |
|
// initialize the system coordinates |
137 |
|
|
138 |
< |
initSystemCoords(); |
139 |
< |
|
138 |
> |
if ( !initSuspend ){ |
139 |
> |
initSystemCoords(); |
140 |
|
|
141 |
+ |
if( !(globals->getUseInitTime()) ) |
142 |
+ |
info[0].currentTime = 0.0; |
143 |
+ |
} |
144 |
+ |
|
145 |
|
// make the output filenames |
146 |
|
|
147 |
|
makeOutNames(); |
148 |
< |
|
149 |
< |
// make the integrator |
148 |
> |
|
149 |
> |
if (globals->haveMinimizer()) |
150 |
> |
// make minimizer |
151 |
> |
makeMinimizer(); |
152 |
> |
else |
153 |
> |
// make the integrator |
154 |
> |
makeIntegrator(); |
155 |
|
|
106 |
– |
makeIntegrator(); |
107 |
– |
|
156 |
|
#ifdef IS_MPI |
157 |
|
mpiSim->mpiRefresh(); |
158 |
|
#endif |
160 |
|
// initialize the Fortran |
161 |
|
|
162 |
|
initFortran(); |
115 |
– |
|
116 |
– |
|
117 |
– |
|
163 |
|
} |
164 |
|
|
165 |
|
|
166 |
< |
void SimSetup::makeMolecules( void ){ |
167 |
< |
|
166 |
> |
void SimSetup::makeMolecules(void){ |
167 |
> |
int k; |
168 |
|
int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
169 |
|
molInit molInfo; |
170 |
|
DirectionalAtom* dAtom; |
179 |
|
bend_set* theBends; |
180 |
|
torsion_set* theTorsions; |
181 |
|
|
137 |
– |
|
182 |
|
//init the forceField paramters |
183 |
|
|
184 |
|
the_ff->readParams(); |
185 |
|
|
186 |
< |
|
186 |
> |
|
187 |
|
// init the atoms |
188 |
|
|
189 |
+ |
double phi, theta, psi; |
190 |
+ |
double sux, suy, suz; |
191 |
+ |
double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz; |
192 |
|
double ux, uy, uz, u, uSqr; |
146 |
– |
|
147 |
– |
atomOffset = 0; |
148 |
– |
excludeOffset = 0; |
149 |
– |
for(i=0; i<info->n_mol; i++){ |
150 |
– |
|
151 |
– |
stampID = the_molecules[i].getStampID(); |
193 |
|
|
194 |
< |
molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
195 |
< |
molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
155 |
< |
molInfo.nBends = comp_stamps[stampID]->getNBends(); |
156 |
< |
molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); |
157 |
< |
molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; |
194 |
> |
for (k = 0; k < nInfo; k++){ |
195 |
> |
the_ff->setSimInfo(&(info[k])); |
196 |
|
|
197 |
< |
molInfo.myAtoms = &the_atoms[atomOffset]; |
198 |
< |
molInfo.myExcludes = &the_excludes[excludeOffset]; |
199 |
< |
molInfo.myBonds = new Bond*[molInfo.nBonds]; |
200 |
< |
molInfo.myBends = new Bend*[molInfo.nBends]; |
163 |
< |
molInfo.myTorsions = new Torsion*[molInfo.nTorsions]; |
197 |
> |
atomOffset = 0; |
198 |
> |
excludeOffset = 0; |
199 |
> |
for (i = 0; i < info[k].n_mol; i++){ |
200 |
> |
stampID = info[k].molecules[i].getStampID(); |
201 |
|
|
202 |
< |
theBonds = new bond_pair[molInfo.nBonds]; |
203 |
< |
theBends = new bend_set[molInfo.nBends]; |
204 |
< |
theTorsions = new torsion_set[molInfo.nTorsions]; |
205 |
< |
|
206 |
< |
// make the Atoms |
207 |
< |
|
208 |
< |
for(j=0; j<molInfo.nAtoms; j++){ |
209 |
< |
|
210 |
< |
currentAtom = comp_stamps[stampID]->getAtom( j ); |
211 |
< |
if( currentAtom->haveOrientation() ){ |
212 |
< |
|
213 |
< |
dAtom = new DirectionalAtom(j + atomOffset); |
214 |
< |
info->n_oriented++; |
215 |
< |
molInfo.myAtoms[j] = dAtom; |
216 |
< |
|
217 |
< |
ux = currentAtom->getOrntX(); |
218 |
< |
uy = currentAtom->getOrntY(); |
219 |
< |
uz = currentAtom->getOrntZ(); |
220 |
< |
|
221 |
< |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
222 |
< |
|
223 |
< |
u = sqrt( uSqr ); |
224 |
< |
ux = ux / u; |
225 |
< |
uy = uy / u; |
226 |
< |
uz = uz / u; |
227 |
< |
|
228 |
< |
dAtom->setSUx( ux ); |
229 |
< |
dAtom->setSUy( uy ); |
230 |
< |
dAtom->setSUz( uz ); |
231 |
< |
} |
232 |
< |
else{ |
233 |
< |
molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset); |
234 |
< |
} |
235 |
< |
molInfo.myAtoms[j]->setType( currentAtom->getType() ); |
236 |
< |
|
202 |
> |
molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
203 |
> |
molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
204 |
> |
molInfo.nBends = comp_stamps[stampID]->getNBends(); |
205 |
> |
molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); |
206 |
> |
molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; |
207 |
> |
|
208 |
> |
molInfo.myAtoms = &(info[k].atoms[atomOffset]); |
209 |
> |
molInfo.myExcludes = &(info[k].excludes[excludeOffset]); |
210 |
> |
molInfo.myBonds = new Bond * [molInfo.nBonds]; |
211 |
> |
molInfo.myBends = new Bend * [molInfo.nBends]; |
212 |
> |
molInfo.myTorsions = new Torsion * [molInfo.nTorsions]; |
213 |
> |
|
214 |
> |
theBonds = new bond_pair[molInfo.nBonds]; |
215 |
> |
theBends = new bend_set[molInfo.nBends]; |
216 |
> |
theTorsions = new torsion_set[molInfo.nTorsions]; |
217 |
> |
|
218 |
> |
// make the Atoms |
219 |
> |
|
220 |
> |
for (j = 0; j < molInfo.nAtoms; j++){ |
221 |
> |
currentAtom = comp_stamps[stampID]->getAtom(j); |
222 |
> |
if (currentAtom->haveOrientation()){ |
223 |
> |
dAtom = new DirectionalAtom((j + atomOffset), |
224 |
> |
info[k].getConfiguration()); |
225 |
> |
info[k].n_oriented++; |
226 |
> |
molInfo.myAtoms[j] = dAtom; |
227 |
> |
|
228 |
> |
// Directional Atoms have standard unit vectors which are oriented |
229 |
> |
// in space using the three Euler angles. We assume the standard |
230 |
> |
// unit vector was originally along the z axis below. |
231 |
> |
|
232 |
> |
phi = currentAtom->getEulerPhi() * M_PI / 180.0; |
233 |
> |
theta = currentAtom->getEulerTheta() * M_PI / 180.0; |
234 |
> |
psi = currentAtom->getEulerPsi()* M_PI / 180.0; |
235 |
> |
|
236 |
> |
Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi)); |
237 |
> |
Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi)); |
238 |
> |
Axz = sin(theta) * sin(psi); |
239 |
> |
|
240 |
> |
Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi)); |
241 |
> |
Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi)); |
242 |
> |
Ayz = sin(theta) * cos(psi); |
243 |
> |
|
244 |
> |
Azx = sin(phi) * sin(theta); |
245 |
> |
Azy = -cos(phi) * sin(theta); |
246 |
> |
Azz = cos(theta); |
247 |
> |
|
248 |
> |
sux = 0.0; |
249 |
> |
suy = 0.0; |
250 |
> |
suz = 1.0; |
251 |
> |
|
252 |
> |
ux = (Axx * sux) + (Ayx * suy) + (Azx * suz); |
253 |
> |
uy = (Axy * sux) + (Ayy * suy) + (Azy * suz); |
254 |
> |
uz = (Axz * sux) + (Ayz * suy) + (Azz * suz); |
255 |
> |
|
256 |
> |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
257 |
> |
|
258 |
> |
u = sqrt(uSqr); |
259 |
> |
ux = ux / u; |
260 |
> |
uy = uy / u; |
261 |
> |
uz = uz / u; |
262 |
> |
|
263 |
> |
dAtom->setSUx(ux); |
264 |
> |
dAtom->setSUy(uy); |
265 |
> |
dAtom->setSUz(uz); |
266 |
> |
} |
267 |
> |
else{ |
268 |
> |
molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset), |
269 |
> |
info[k].getConfiguration()); |
270 |
> |
} |
271 |
> |
molInfo.myAtoms[j]->setType(currentAtom->getType()); |
272 |
> |
|
273 |
|
#ifdef IS_MPI |
274 |
< |
|
275 |
< |
molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
276 |
< |
|
274 |
> |
|
275 |
> |
molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]); |
276 |
> |
|
277 |
|
#endif // is_mpi |
278 |
< |
} |
206 |
< |
|
207 |
< |
// make the bonds |
208 |
< |
for(j=0; j<molInfo.nBonds; j++){ |
209 |
< |
|
210 |
< |
currentBond = comp_stamps[stampID]->getBond( j ); |
211 |
< |
theBonds[j].a = currentBond->getA() + atomOffset; |
212 |
< |
theBonds[j].b = currentBond->getB() + atomOffset; |
278 |
> |
} |
279 |
|
|
280 |
< |
exI = theBonds[j].a; |
281 |
< |
exJ = theBonds[j].b; |
280 |
> |
// make the bonds |
281 |
> |
for (j = 0; j < molInfo.nBonds; j++){ |
282 |
> |
currentBond = comp_stamps[stampID]->getBond(j); |
283 |
> |
theBonds[j].a = currentBond->getA() + atomOffset; |
284 |
> |
theBonds[j].b = currentBond->getB() + atomOffset; |
285 |
|
|
286 |
< |
// exclude_I must always be the smaller of the pair |
287 |
< |
if( exI > exJ ){ |
288 |
< |
tempEx = exI; |
289 |
< |
exI = exJ; |
290 |
< |
exJ = tempEx; |
291 |
< |
} |
286 |
> |
exI = theBonds[j].a; |
287 |
> |
exJ = theBonds[j].b; |
288 |
> |
|
289 |
> |
// exclude_I must always be the smaller of the pair |
290 |
> |
if (exI > exJ){ |
291 |
> |
tempEx = exI; |
292 |
> |
exI = exJ; |
293 |
> |
exJ = tempEx; |
294 |
> |
} |
295 |
|
#ifdef IS_MPI |
296 |
< |
tempEx = exI; |
297 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
298 |
< |
tempEx = exJ; |
299 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
300 |
< |
|
301 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
296 |
> |
tempEx = exI; |
297 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
298 |
> |
tempEx = exJ; |
299 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
300 |
> |
|
301 |
> |
info[k].excludes[j + excludeOffset]->setPair(exI, exJ); |
302 |
|
#else // isn't MPI |
303 |
|
|
304 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
304 |
> |
info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); |
305 |
|
#endif //is_mpi |
234 |
– |
} |
235 |
– |
excludeOffset += molInfo.nBonds; |
236 |
– |
|
237 |
– |
//make the bends |
238 |
– |
for(j=0; j<molInfo.nBends; j++){ |
239 |
– |
|
240 |
– |
currentBend = comp_stamps[stampID]->getBend( j ); |
241 |
– |
theBends[j].a = currentBend->getA() + atomOffset; |
242 |
– |
theBends[j].b = currentBend->getB() + atomOffset; |
243 |
– |
theBends[j].c = currentBend->getC() + atomOffset; |
244 |
– |
|
245 |
– |
if( currentBend->haveExtras() ){ |
246 |
– |
|
247 |
– |
extras = currentBend->getExtras(); |
248 |
– |
current_extra = extras; |
249 |
– |
|
250 |
– |
while( current_extra != NULL ){ |
251 |
– |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
252 |
– |
|
253 |
– |
switch( current_extra->getType() ){ |
254 |
– |
|
255 |
– |
case 0: |
256 |
– |
theBends[j].ghost = |
257 |
– |
current_extra->getInt() + atomOffset; |
258 |
– |
theBends[j].isGhost = 1; |
259 |
– |
break; |
260 |
– |
|
261 |
– |
case 1: |
262 |
– |
theBends[j].ghost = |
263 |
– |
(int)current_extra->getDouble() + atomOffset; |
264 |
– |
theBends[j].isGhost = 1; |
265 |
– |
break; |
266 |
– |
|
267 |
– |
default: |
268 |
– |
sprintf( painCave.errMsg, |
269 |
– |
"SimSetup Error: ghostVectorSource was neither a " |
270 |
– |
"double nor an int.\n" |
271 |
– |
"-->Bend[%d] in %s\n", |
272 |
– |
j, comp_stamps[stampID]->getID() ); |
273 |
– |
painCave.isFatal = 1; |
274 |
– |
simError(); |
275 |
– |
} |
276 |
– |
} |
277 |
– |
|
278 |
– |
else{ |
279 |
– |
|
280 |
– |
sprintf( painCave.errMsg, |
281 |
– |
"SimSetup Error: unhandled bend assignment:\n" |
282 |
– |
" -->%s in Bend[%d] in %s\n", |
283 |
– |
current_extra->getlhs(), |
284 |
– |
j, comp_stamps[stampID]->getID() ); |
285 |
– |
painCave.isFatal = 1; |
286 |
– |
simError(); |
287 |
– |
} |
288 |
– |
|
289 |
– |
current_extra = current_extra->getNext(); |
290 |
– |
} |
306 |
|
} |
307 |
< |
|
308 |
< |
if( !theBends[j].isGhost ){ |
309 |
< |
|
310 |
< |
exI = theBends[j].a; |
311 |
< |
exJ = theBends[j].c; |
312 |
< |
} |
313 |
< |
else{ |
314 |
< |
|
315 |
< |
exI = theBends[j].a; |
316 |
< |
exJ = theBends[j].b; |
317 |
< |
} |
318 |
< |
|
319 |
< |
// exclude_I must always be the smaller of the pair |
320 |
< |
if( exI > exJ ){ |
321 |
< |
tempEx = exI; |
322 |
< |
exI = exJ; |
323 |
< |
exJ = tempEx; |
324 |
< |
} |
307 |
> |
excludeOffset += molInfo.nBonds; |
308 |
> |
|
309 |
> |
//make the bends |
310 |
> |
for (j = 0; j < molInfo.nBends; j++){ |
311 |
> |
currentBend = comp_stamps[stampID]->getBend(j); |
312 |
> |
theBends[j].a = currentBend->getA() + atomOffset; |
313 |
> |
theBends[j].b = currentBend->getB() + atomOffset; |
314 |
> |
theBends[j].c = currentBend->getC() + atomOffset; |
315 |
> |
|
316 |
> |
if (currentBend->haveExtras()){ |
317 |
> |
extras = currentBend->getExtras(); |
318 |
> |
current_extra = extras; |
319 |
> |
|
320 |
> |
while (current_extra != NULL){ |
321 |
> |
if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){ |
322 |
> |
switch (current_extra->getType()){ |
323 |
> |
case 0: |
324 |
> |
theBends[j].ghost = current_extra->getInt() + atomOffset; |
325 |
> |
theBends[j].isGhost = 1; |
326 |
> |
break; |
327 |
> |
|
328 |
> |
case 1: |
329 |
> |
theBends[j].ghost = (int) current_extra->getDouble() + |
330 |
> |
atomOffset; |
331 |
> |
theBends[j].isGhost = 1; |
332 |
> |
break; |
333 |
> |
|
334 |
> |
default: |
335 |
> |
sprintf(painCave.errMsg, |
336 |
> |
"SimSetup Error: ghostVectorSource was neither a " |
337 |
> |
"double nor an int.\n" |
338 |
> |
"-->Bend[%d] in %s\n", |
339 |
> |
j, comp_stamps[stampID]->getID()); |
340 |
> |
painCave.isFatal = 1; |
341 |
> |
simError(); |
342 |
> |
} |
343 |
> |
} |
344 |
> |
else{ |
345 |
> |
sprintf(painCave.errMsg, |
346 |
> |
"SimSetup Error: unhandled bend assignment:\n" |
347 |
> |
" -->%s in Bend[%d] in %s\n", |
348 |
> |
current_extra->getlhs(), j, comp_stamps[stampID]->getID()); |
349 |
> |
painCave.isFatal = 1; |
350 |
> |
simError(); |
351 |
> |
} |
352 |
> |
|
353 |
> |
current_extra = current_extra->getNext(); |
354 |
> |
} |
355 |
> |
} |
356 |
> |
|
357 |
> |
if (!theBends[j].isGhost){ |
358 |
> |
exI = theBends[j].a; |
359 |
> |
exJ = theBends[j].c; |
360 |
> |
} |
361 |
> |
else{ |
362 |
> |
exI = theBends[j].a; |
363 |
> |
exJ = theBends[j].b; |
364 |
> |
} |
365 |
> |
|
366 |
> |
// exclude_I must always be the smaller of the pair |
367 |
> |
if (exI > exJ){ |
368 |
> |
tempEx = exI; |
369 |
> |
exI = exJ; |
370 |
> |
exJ = tempEx; |
371 |
> |
} |
372 |
|
#ifdef IS_MPI |
373 |
< |
tempEx = exI; |
374 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
375 |
< |
tempEx = exJ; |
376 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
377 |
< |
|
378 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
373 |
> |
tempEx = exI; |
374 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
375 |
> |
tempEx = exJ; |
376 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
377 |
> |
|
378 |
> |
info[k].excludes[j + excludeOffset]->setPair(exI, exJ); |
379 |
|
#else // isn't MPI |
380 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
380 |
> |
info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); |
381 |
|
#endif //is_mpi |
382 |
< |
} |
383 |
< |
excludeOffset += molInfo.nBends; |
382 |
> |
} |
383 |
> |
excludeOffset += molInfo.nBends; |
384 |
|
|
385 |
< |
for(j=0; j<molInfo.nTorsions; j++){ |
386 |
< |
|
387 |
< |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
388 |
< |
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
389 |
< |
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
390 |
< |
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
329 |
< |
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
330 |
< |
|
331 |
< |
exI = theTorsions[j].a; |
332 |
< |
exJ = theTorsions[j].d; |
385 |
> |
for (j = 0; j < molInfo.nTorsions; j++){ |
386 |
> |
currentTorsion = comp_stamps[stampID]->getTorsion(j); |
387 |
> |
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
388 |
> |
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
389 |
> |
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
390 |
> |
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
391 |
|
|
392 |
< |
// exclude_I must always be the smaller of the pair |
393 |
< |
if( exI > exJ ){ |
394 |
< |
tempEx = exI; |
395 |
< |
exI = exJ; |
396 |
< |
exJ = tempEx; |
397 |
< |
} |
392 |
> |
exI = theTorsions[j].a; |
393 |
> |
exJ = theTorsions[j].d; |
394 |
> |
|
395 |
> |
// exclude_I must always be the smaller of the pair |
396 |
> |
if (exI > exJ){ |
397 |
> |
tempEx = exI; |
398 |
> |
exI = exJ; |
399 |
> |
exJ = tempEx; |
400 |
> |
} |
401 |
|
#ifdef IS_MPI |
402 |
< |
tempEx = exI; |
403 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
404 |
< |
tempEx = exJ; |
405 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
406 |
< |
|
407 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
402 |
> |
tempEx = exI; |
403 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
404 |
> |
tempEx = exJ; |
405 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
406 |
> |
|
407 |
> |
info[k].excludes[j + excludeOffset]->setPair(exI, exJ); |
408 |
|
#else // isn't MPI |
409 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
409 |
> |
info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); |
410 |
|
#endif //is_mpi |
411 |
< |
} |
412 |
< |
excludeOffset += molInfo.nTorsions; |
411 |
> |
} |
412 |
> |
excludeOffset += molInfo.nTorsions; |
413 |
|
|
353 |
– |
|
354 |
– |
// send the arrays off to the forceField for init. |
414 |
|
|
415 |
< |
the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms ); |
357 |
< |
the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds ); |
358 |
< |
the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends ); |
359 |
< |
the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions ); |
415 |
> |
// send the arrays off to the forceField for init. |
416 |
|
|
417 |
+ |
the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms); |
418 |
+ |
the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds); |
419 |
+ |
the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends); |
420 |
+ |
the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions, |
421 |
+ |
theTorsions); |
422 |
|
|
362 |
– |
the_molecules[i].initialize( molInfo ); |
423 |
|
|
424 |
+ |
info[k].molecules[i].initialize(molInfo); |
425 |
|
|
426 |
< |
atomOffset += molInfo.nAtoms; |
427 |
< |
delete[] theBonds; |
428 |
< |
delete[] theBends; |
429 |
< |
delete[] theTorsions; |
426 |
> |
|
427 |
> |
atomOffset += molInfo.nAtoms; |
428 |
> |
delete[] theBonds; |
429 |
> |
delete[] theBends; |
430 |
> |
delete[] theTorsions; |
431 |
> |
} |
432 |
|
} |
433 |
|
|
434 |
|
#ifdef IS_MPI |
435 |
< |
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
435 |
> |
sprintf(checkPointMsg, "all molecules initialized succesfully"); |
436 |
|
MPIcheckPoint(); |
437 |
|
#endif // is_mpi |
438 |
|
|
439 |
|
// clean up the forcefield |
440 |
+ |
|
441 |
|
the_ff->calcRcut(); |
442 |
|
the_ff->cleanMe(); |
379 |
– |
|
443 |
|
} |
444 |
|
|
445 |
< |
void SimSetup::initFromBass( void ){ |
383 |
< |
|
445 |
> |
void SimSetup::initFromBass(void){ |
446 |
|
int i, j, k; |
447 |
|
int n_cells; |
448 |
|
double cellx, celly, cellz; |
451 |
|
int n_extra; |
452 |
|
int have_extra, done; |
453 |
|
|
454 |
< |
temp1 = (double)tot_nmol / 4.0; |
455 |
< |
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
456 |
< |
temp3 = ceil( temp2 ); |
454 |
> |
double vel[3]; |
455 |
> |
vel[0] = 0.0; |
456 |
> |
vel[1] = 0.0; |
457 |
> |
vel[2] = 0.0; |
458 |
|
|
459 |
< |
have_extra =0; |
460 |
< |
if( temp2 < temp3 ){ // we have a non-complete lattice |
461 |
< |
have_extra =1; |
459 |
> |
temp1 = (double) tot_nmol / 4.0; |
460 |
> |
temp2 = pow(temp1, (1.0 / 3.0)); |
461 |
> |
temp3 = ceil(temp2); |
462 |
|
|
463 |
< |
n_cells = (int)temp3 - 1; |
464 |
< |
cellx = info->boxL[0] / temp3; |
465 |
< |
celly = info->boxL[1] / temp3; |
466 |
< |
cellz = info->boxL[2] / temp3; |
404 |
< |
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
405 |
< |
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
406 |
< |
n_per_extra = (int)ceil( temp1 ); |
463 |
> |
have_extra = 0; |
464 |
> |
if (temp2 < temp3){ |
465 |
> |
// we have a non-complete lattice |
466 |
> |
have_extra = 1; |
467 |
|
|
468 |
< |
if( n_per_extra > 4){ |
469 |
< |
sprintf( painCave.errMsg, |
470 |
< |
"SimSetup error. There has been an error in constructing" |
471 |
< |
" the non-complete lattice.\n" ); |
468 |
> |
n_cells = (int) temp3 - 1; |
469 |
> |
cellx = info[0].boxL[0] / temp3; |
470 |
> |
celly = info[0].boxL[1] / temp3; |
471 |
> |
cellz = info[0].boxL[2] / temp3; |
472 |
> |
n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells); |
473 |
> |
temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0)); |
474 |
> |
n_per_extra = (int) ceil(temp1); |
475 |
> |
|
476 |
> |
if (n_per_extra > 4){ |
477 |
> |
sprintf(painCave.errMsg, |
478 |
> |
"SimSetup error. There has been an error in constructing" |
479 |
> |
" the non-complete lattice.\n"); |
480 |
|
painCave.isFatal = 1; |
481 |
|
simError(); |
482 |
|
} |
483 |
|
} |
484 |
|
else{ |
485 |
< |
n_cells = (int)temp3; |
486 |
< |
cellx = info->boxL[0] / temp3; |
487 |
< |
celly = info->boxL[1] / temp3; |
488 |
< |
cellz = info->boxL[2] / temp3; |
485 |
> |
n_cells = (int) temp3; |
486 |
> |
cellx = info[0].boxL[0] / temp3; |
487 |
> |
celly = info[0].boxL[1] / temp3; |
488 |
> |
cellz = info[0].boxL[2] / temp3; |
489 |
|
} |
490 |
|
|
491 |
|
current_mol = 0; |
493 |
|
current_comp = 0; |
494 |
|
current_atom_ndx = 0; |
495 |
|
|
496 |
< |
for( i=0; i < n_cells ; i++ ){ |
497 |
< |
for( j=0; j < n_cells; j++ ){ |
498 |
< |
for( k=0; k < n_cells; k++ ){ |
496 |
> |
for (i = 0; i < n_cells ; i++){ |
497 |
> |
for (j = 0; j < n_cells; j++){ |
498 |
> |
for (k = 0; k < n_cells; k++){ |
499 |
> |
makeElement(i * cellx, j * celly, k * cellz); |
500 |
|
|
501 |
< |
makeElement( i * cellx, |
433 |
< |
j * celly, |
434 |
< |
k * cellz ); |
501 |
> |
makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz); |
502 |
|
|
503 |
< |
makeElement( i * cellx + 0.5 * cellx, |
437 |
< |
j * celly + 0.5 * celly, |
438 |
< |
k * cellz ); |
503 |
> |
makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz); |
504 |
|
|
505 |
< |
makeElement( i * cellx, |
441 |
< |
j * celly + 0.5 * celly, |
442 |
< |
k * cellz + 0.5 * cellz ); |
443 |
< |
|
444 |
< |
makeElement( i * cellx + 0.5 * cellx, |
445 |
< |
j * celly, |
446 |
< |
k * cellz + 0.5 * cellz ); |
505 |
> |
makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz); |
506 |
|
} |
507 |
|
} |
508 |
|
} |
509 |
|
|
510 |
< |
if( have_extra ){ |
510 |
> |
if (have_extra){ |
511 |
|
done = 0; |
512 |
|
|
513 |
|
int start_ndx; |
514 |
< |
for( i=0; i < (n_cells+1) && !done; i++ ){ |
515 |
< |
for( j=0; j < (n_cells+1) && !done; j++ ){ |
514 |
> |
for (i = 0; i < (n_cells + 1) && !done; i++){ |
515 |
> |
for (j = 0; j < (n_cells + 1) && !done; j++){ |
516 |
> |
if (i < n_cells){ |
517 |
> |
if (j < n_cells){ |
518 |
> |
start_ndx = n_cells; |
519 |
> |
} |
520 |
> |
else |
521 |
> |
start_ndx = 0; |
522 |
> |
} |
523 |
> |
else |
524 |
> |
start_ndx = 0; |
525 |
|
|
526 |
< |
if( i < n_cells ){ |
526 |
> |
for (k = start_ndx; k < (n_cells + 1) && !done; k++){ |
527 |
> |
makeElement(i * cellx, j * celly, k * cellz); |
528 |
> |
done = (current_mol >= tot_nmol); |
529 |
|
|
530 |
< |
if( j < n_cells ){ |
531 |
< |
start_ndx = n_cells; |
532 |
< |
} |
533 |
< |
else start_ndx = 0; |
534 |
< |
} |
465 |
< |
else start_ndx = 0; |
530 |
> |
if (!done && n_per_extra > 1){ |
531 |
> |
makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, |
532 |
> |
k * cellz); |
533 |
> |
done = (current_mol >= tot_nmol); |
534 |
> |
} |
535 |
|
|
536 |
< |
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
536 |
> |
if (!done && n_per_extra > 2){ |
537 |
> |
makeElement(i * cellx, j * celly + 0.5 * celly, |
538 |
> |
k * cellz + 0.5 * cellz); |
539 |
> |
done = (current_mol >= tot_nmol); |
540 |
> |
} |
541 |
|
|
542 |
< |
makeElement( i * cellx, |
543 |
< |
j * celly, |
544 |
< |
k * cellz ); |
545 |
< |
done = ( current_mol >= tot_nmol ); |
546 |
< |
|
547 |
< |
if( !done && n_per_extra > 1 ){ |
475 |
< |
makeElement( i * cellx + 0.5 * cellx, |
476 |
< |
j * celly + 0.5 * celly, |
477 |
< |
k * cellz ); |
478 |
< |
done = ( current_mol >= tot_nmol ); |
479 |
< |
} |
480 |
< |
|
481 |
< |
if( !done && n_per_extra > 2){ |
482 |
< |
makeElement( i * cellx, |
483 |
< |
j * celly + 0.5 * celly, |
484 |
< |
k * cellz + 0.5 * cellz ); |
485 |
< |
done = ( current_mol >= tot_nmol ); |
486 |
< |
} |
487 |
< |
|
488 |
< |
if( !done && n_per_extra > 3){ |
489 |
< |
makeElement( i * cellx + 0.5 * cellx, |
490 |
< |
j * celly, |
491 |
< |
k * cellz + 0.5 * cellz ); |
492 |
< |
done = ( current_mol >= tot_nmol ); |
493 |
< |
} |
494 |
< |
} |
542 |
> |
if (!done && n_per_extra > 3){ |
543 |
> |
makeElement(i * cellx + 0.5 * cellx, j * celly, |
544 |
> |
k * cellz + 0.5 * cellz); |
545 |
> |
done = (current_mol >= tot_nmol); |
546 |
> |
} |
547 |
> |
} |
548 |
|
} |
549 |
|
} |
550 |
|
} |
551 |
|
|
552 |
< |
|
553 |
< |
for( i=0; i<info->n_atoms; i++ ){ |
501 |
< |
info->atoms[i]->set_vx( 0.0 ); |
502 |
< |
info->atoms[i]->set_vy( 0.0 ); |
503 |
< |
info->atoms[i]->set_vz( 0.0 ); |
552 |
> |
for (i = 0; i < info[0].n_atoms; i++){ |
553 |
> |
info[0].atoms[i]->setVel(vel); |
554 |
|
} |
555 |
|
} |
556 |
|
|
557 |
< |
void SimSetup::makeElement( double x, double y, double z ){ |
508 |
< |
|
557 |
> |
void SimSetup::makeElement(double x, double y, double z){ |
558 |
|
int k; |
559 |
|
AtomStamp* current_atom; |
560 |
|
DirectionalAtom* dAtom; |
561 |
|
double rotMat[3][3]; |
562 |
+ |
double pos[3]; |
563 |
|
|
564 |
< |
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
565 |
< |
|
566 |
< |
current_atom = comp_stamps[current_comp]->getAtom( k ); |
567 |
< |
if( !current_atom->havePosition() ){ |
568 |
< |
sprintf( painCave.errMsg, |
569 |
< |
"SimSetup:initFromBass error.\n" |
570 |
< |
"\tComponent %s, atom %s does not have a position specified.\n" |
571 |
< |
"\tThe initialization routine is unable to give a start" |
572 |
< |
" position.\n", |
523 |
< |
comp_stamps[current_comp]->getID(), |
524 |
< |
current_atom->getType() ); |
564 |
> |
for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){ |
565 |
> |
current_atom = comp_stamps[current_comp]->getAtom(k); |
566 |
> |
if (!current_atom->havePosition()){ |
567 |
> |
sprintf(painCave.errMsg, |
568 |
> |
"SimSetup:initFromBass error.\n" |
569 |
> |
"\tComponent %s, atom %s does not have a position specified.\n" |
570 |
> |
"\tThe initialization routine is unable to give a start" |
571 |
> |
" position.\n", |
572 |
> |
comp_stamps[current_comp]->getID(), current_atom->getType()); |
573 |
|
painCave.isFatal = 1; |
574 |
|
simError(); |
575 |
|
} |
576 |
|
|
577 |
< |
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
578 |
< |
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
579 |
< |
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
577 |
> |
pos[0] = x + current_atom->getPosX(); |
578 |
> |
pos[1] = y + current_atom->getPosY(); |
579 |
> |
pos[2] = z + current_atom->getPosZ(); |
580 |
|
|
581 |
< |
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
581 |
> |
info[0].atoms[current_atom_ndx]->setPos(pos); |
582 |
|
|
583 |
< |
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
583 |
> |
if (info[0].atoms[current_atom_ndx]->isDirectional()){ |
584 |
> |
dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx]; |
585 |
|
|
586 |
|
rotMat[0][0] = 1.0; |
587 |
|
rotMat[0][1] = 0.0; |
595 |
|
rotMat[2][1] = 0.0; |
596 |
|
rotMat[2][2] = 1.0; |
597 |
|
|
598 |
< |
dAtom->setA( rotMat ); |
598 |
> |
dAtom->setA(rotMat); |
599 |
|
} |
600 |
|
|
601 |
|
current_atom_ndx++; |
604 |
|
current_mol++; |
605 |
|
current_comp_mol++; |
606 |
|
|
607 |
< |
if( current_comp_mol >= components_nmol[current_comp] ){ |
559 |
< |
|
607 |
> |
if (current_comp_mol >= components_nmol[current_comp]){ |
608 |
|
current_comp_mol = 0; |
609 |
|
current_comp++; |
610 |
|
} |
611 |
|
} |
612 |
|
|
613 |
|
|
614 |
< |
void SimSetup::gatherInfo( void ){ |
615 |
< |
int i,j,k; |
614 |
> |
void SimSetup::gatherInfo(void){ |
615 |
> |
int i; |
616 |
|
|
617 |
|
ensembleCase = -1; |
618 |
|
ffCase = -1; |
619 |
|
|
572 |
– |
// get the stamps and globals; |
573 |
– |
stamps = stamps; |
574 |
– |
globals = globals; |
575 |
– |
|
620 |
|
// set the easy ones first |
621 |
< |
info->target_temp = globals->getTargetTemp(); |
622 |
< |
info->dt = globals->getDt(); |
623 |
< |
info->run_time = globals->getRunTime(); |
621 |
> |
|
622 |
> |
for (i = 0; i < nInfo; i++){ |
623 |
> |
info[i].target_temp = globals->getTargetTemp(); |
624 |
> |
info[i].dt = globals->getDt(); |
625 |
> |
info[i].run_time = globals->getRunTime(); |
626 |
> |
} |
627 |
|
n_components = globals->getNComponents(); |
628 |
|
|
629 |
|
|
630 |
|
// get the forceField |
631 |
|
|
632 |
< |
strcpy( force_field, globals->getForceField() ); |
632 |
> |
strcpy(force_field, globals->getForceField()); |
633 |
|
|
634 |
< |
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
635 |
< |
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
636 |
< |
else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
634 |
> |
if (!strcasecmp(force_field, "DUFF")){ |
635 |
> |
ffCase = FF_DUFF; |
636 |
> |
} |
637 |
> |
else if (!strcasecmp(force_field, "LJ")){ |
638 |
> |
ffCase = FF_LJ; |
639 |
> |
} |
640 |
> |
else if (!strcasecmp(force_field, "EAM")){ |
641 |
> |
ffCase = FF_EAM; |
642 |
> |
} |
643 |
> |
else if (!strcasecmp(force_field, "WATER")){ |
644 |
> |
ffCase = FF_H2O; |
645 |
> |
} |
646 |
|
else{ |
647 |
< |
sprintf( painCave.errMsg, |
648 |
< |
"SimSetup Error. Unrecognized force field -> %s\n", |
649 |
< |
force_field ); |
650 |
< |
painCave.isFatal = 1; |
595 |
< |
simError(); |
647 |
> |
sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
648 |
> |
force_field); |
649 |
> |
painCave.isFatal = 1; |
650 |
> |
simError(); |
651 |
|
} |
652 |
|
|
653 |
< |
// get the ensemble |
653 |
> |
// get the ensemble |
654 |
|
|
655 |
< |
strcpy( ensemble, globals->getEnsemble() ); |
655 |
> |
strcpy(ensemble, globals->getEnsemble()); |
656 |
|
|
657 |
< |
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
603 |
< |
else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
604 |
< |
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
605 |
< |
ensembleCase = NPTi_ENS; |
606 |
< |
else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
607 |
< |
else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS; |
608 |
< |
else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
609 |
< |
else{ |
610 |
< |
sprintf( painCave.errMsg, |
611 |
< |
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
612 |
< |
"reverting to NVE for this simulation.\n", |
613 |
< |
ensemble ); |
614 |
< |
painCave.isFatal = 0; |
615 |
< |
simError(); |
616 |
< |
strcpy( ensemble, "NVE" ); |
657 |
> |
if (!strcasecmp(ensemble, "NVE")){ |
658 |
|
ensembleCase = NVE_ENS; |
659 |
+ |
} |
660 |
+ |
else if (!strcasecmp(ensemble, "NVT")){ |
661 |
+ |
ensembleCase = NVT_ENS; |
662 |
+ |
} |
663 |
+ |
else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){ |
664 |
+ |
ensembleCase = NPTi_ENS; |
665 |
+ |
} |
666 |
+ |
else if (!strcasecmp(ensemble, "NPTf")){ |
667 |
+ |
ensembleCase = NPTf_ENS; |
668 |
+ |
} |
669 |
+ |
else if (!strcasecmp(ensemble, "NPTxyz")){ |
670 |
+ |
ensembleCase = NPTxyz_ENS; |
671 |
+ |
} |
672 |
+ |
else{ |
673 |
+ |
sprintf(painCave.errMsg, |
674 |
+ |
"SimSetup Warning. Unrecognized Ensemble -> %s \n" |
675 |
+ |
"\treverting to NVE for this simulation.\n", |
676 |
+ |
ensemble); |
677 |
+ |
painCave.isFatal = 0; |
678 |
+ |
simError(); |
679 |
+ |
strcpy(ensemble, "NVE"); |
680 |
+ |
ensembleCase = NVE_ENS; |
681 |
|
} |
619 |
– |
strcpy( info->ensemble, ensemble ); |
682 |
|
|
683 |
< |
// get the mixing rule |
683 |
> |
for (i = 0; i < nInfo; i++){ |
684 |
> |
strcpy(info[i].ensemble, ensemble); |
685 |
|
|
686 |
< |
strcpy( info->mixingRule, globals->getMixingRule() ); |
687 |
< |
info->usePBC = globals->getPBC(); |
688 |
< |
|
689 |
< |
|
686 |
> |
// get the mixing rule |
687 |
> |
|
688 |
> |
strcpy(info[i].mixingRule, globals->getMixingRule()); |
689 |
> |
info[i].usePBC = globals->getPBC(); |
690 |
> |
} |
691 |
> |
|
692 |
|
// get the components and calculate the tot_nMol and indvidual n_mol |
693 |
< |
|
693 |
> |
|
694 |
|
the_components = globals->getComponents(); |
695 |
|
components_nmol = new int[n_components]; |
696 |
|
|
697 |
|
|
698 |
< |
if( !globals->haveNMol() ){ |
698 |
> |
if (!globals->haveNMol()){ |
699 |
|
// we don't have the total number of molecules, so we assume it is |
700 |
|
// given in each component |
701 |
|
|
702 |
|
tot_nmol = 0; |
703 |
< |
for( i=0; i<n_components; i++ ){ |
704 |
< |
|
705 |
< |
if( !the_components[i]->haveNMol() ){ |
706 |
< |
// we have a problem |
707 |
< |
sprintf( painCave.errMsg, |
708 |
< |
"SimSetup Error. No global NMol or component NMol" |
709 |
< |
" given. Cannot calculate the number of atoms.\n" ); |
710 |
< |
painCave.isFatal = 1; |
646 |
< |
simError(); |
703 |
> |
for (i = 0; i < n_components; i++){ |
704 |
> |
if (!the_components[i]->haveNMol()){ |
705 |
> |
// we have a problem |
706 |
> |
sprintf(painCave.errMsg, |
707 |
> |
"SimSetup Error. No global NMol or component NMol given.\n" |
708 |
> |
"\tCannot calculate the number of atoms.\n"); |
709 |
> |
painCave.isFatal = 1; |
710 |
> |
simError(); |
711 |
|
} |
712 |
|
|
713 |
|
tot_nmol += the_components[i]->getNMol(); |
715 |
|
} |
716 |
|
} |
717 |
|
else{ |
718 |
< |
sprintf( painCave.errMsg, |
719 |
< |
"SimSetup error.\n" |
720 |
< |
"\tSorry, the ability to specify total" |
721 |
< |
" nMols and then give molfractions in the components\n" |
722 |
< |
"\tis not currently supported." |
723 |
< |
" Please give nMol in the components.\n" ); |
718 |
> |
sprintf(painCave.errMsg, |
719 |
> |
"SimSetup error.\n" |
720 |
> |
"\tSorry, the ability to specify total" |
721 |
> |
" nMols and then give molfractions in the components\n" |
722 |
> |
"\tis not currently supported." |
723 |
> |
" Please give nMol in the components.\n"); |
724 |
|
painCave.isFatal = 1; |
725 |
|
simError(); |
726 |
|
} |
727 |
|
|
728 |
< |
// set the status, sample, and thermal kick times |
729 |
< |
|
730 |
< |
if( globals->haveSampleTime() ){ |
731 |
< |
info->sampleTime = globals->getSampleTime(); |
732 |
< |
info->statusTime = info->sampleTime; |
733 |
< |
info->thermalTime = info->sampleTime; |
728 |
> |
//check whether sample time, status time, thermal time and reset time are divisble by dt |
729 |
> |
if (!isDivisible(globals->getSampleTime(), globals->getDt())){ |
730 |
> |
sprintf(painCave.errMsg, |
731 |
> |
"Sample time is not divisible by dt.\n" |
732 |
> |
"\tThis will result in samples that are not uniformly\n" |
733 |
> |
"\tdistributed in time. If this is a problem, change\n" |
734 |
> |
"\tyour sampleTime variable.\n"); |
735 |
> |
painCave.isFatal = 0; |
736 |
> |
simError(); |
737 |
|
} |
671 |
– |
else{ |
672 |
– |
info->sampleTime = globals->getRunTime(); |
673 |
– |
info->statusTime = info->sampleTime; |
674 |
– |
info->thermalTime = info->sampleTime; |
675 |
– |
} |
738 |
|
|
739 |
< |
if( globals->haveStatusTime() ){ |
740 |
< |
info->statusTime = globals->getStatusTime(); |
739 |
> |
if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){ |
740 |
> |
sprintf(painCave.errMsg, |
741 |
> |
"Status time is not divisible by dt.\n" |
742 |
> |
"\tThis will result in status reports that are not uniformly\n" |
743 |
> |
"\tdistributed in time. If this is a problem, change \n" |
744 |
> |
"\tyour statusTime variable.\n"); |
745 |
> |
painCave.isFatal = 0; |
746 |
> |
simError(); |
747 |
|
} |
748 |
|
|
749 |
< |
if( globals->haveThermalTime() ){ |
750 |
< |
info->thermalTime = globals->getThermalTime(); |
751 |
< |
} |
749 |
> |
if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){ |
750 |
> |
sprintf(painCave.errMsg, |
751 |
> |
"Thermal time is not divisible by dt.\n" |
752 |
> |
"\tThis will result in thermalizations that are not uniformly\n" |
753 |
> |
"\tdistributed in time. If this is a problem, change \n" |
754 |
> |
"\tyour thermalTime variable.\n"); |
755 |
> |
painCave.isFatal = 0; |
756 |
> |
simError(); |
757 |
> |
} |
758 |
|
|
759 |
< |
// check for the temperature set flag |
759 |
> |
if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){ |
760 |
> |
sprintf(painCave.errMsg, |
761 |
> |
"Reset time is not divisible by dt.\n" |
762 |
> |
"\tThis will result in integrator resets that are not uniformly\n" |
763 |
> |
"\tdistributed in time. If this is a problem, change\n" |
764 |
> |
"\tyour resetTime variable.\n"); |
765 |
> |
painCave.isFatal = 0; |
766 |
> |
simError(); |
767 |
> |
} |
768 |
|
|
769 |
< |
if( globals->haveTempSet() ) info->setTemp = globals->getTempSet(); |
769 |
> |
// set the status, sample, and thermal kick times |
770 |
|
|
771 |
< |
// get some of the tricky things that may still be in the globals |
771 |
> |
for (i = 0; i < nInfo; i++){ |
772 |
> |
if (globals->haveSampleTime()){ |
773 |
> |
info[i].sampleTime = globals->getSampleTime(); |
774 |
> |
info[i].statusTime = info[i].sampleTime; |
775 |
> |
info[i].thermalTime = info[i].sampleTime; |
776 |
> |
} |
777 |
> |
else{ |
778 |
> |
info[i].sampleTime = globals->getRunTime(); |
779 |
> |
info[i].statusTime = info[i].sampleTime; |
780 |
> |
info[i].thermalTime = info[i].sampleTime; |
781 |
> |
} |
782 |
|
|
783 |
< |
double boxVector[3]; |
784 |
< |
if( globals->haveBox() ){ |
693 |
< |
boxVector[0] = globals->getBox(); |
694 |
< |
boxVector[1] = globals->getBox(); |
695 |
< |
boxVector[2] = globals->getBox(); |
696 |
< |
|
697 |
< |
info->setBox( boxVector ); |
698 |
< |
} |
699 |
< |
else if( globals->haveDensity() ){ |
700 |
< |
|
701 |
< |
double vol; |
702 |
< |
vol = (double)tot_nmol / globals->getDensity(); |
703 |
< |
boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
704 |
< |
boxVector[1] = boxVector[0]; |
705 |
< |
boxVector[2] = boxVector[0]; |
706 |
< |
|
707 |
< |
info->setBox( boxVector ); |
708 |
< |
} |
709 |
< |
else{ |
710 |
< |
if( !globals->haveBoxX() ){ |
711 |
< |
sprintf( painCave.errMsg, |
712 |
< |
"SimSetup error, no periodic BoxX size given.\n" ); |
713 |
< |
painCave.isFatal = 1; |
714 |
< |
simError(); |
783 |
> |
if (globals->haveStatusTime()){ |
784 |
> |
info[i].statusTime = globals->getStatusTime(); |
785 |
|
} |
716 |
– |
boxVector[0] = globals->getBoxX(); |
786 |
|
|
787 |
< |
if( !globals->haveBoxY() ){ |
788 |
< |
sprintf( painCave.errMsg, |
720 |
< |
"SimSetup error, no periodic BoxY size given.\n" ); |
721 |
< |
painCave.isFatal = 1; |
722 |
< |
simError(); |
787 |
> |
if (globals->haveThermalTime()){ |
788 |
> |
info[i].thermalTime = globals->getThermalTime(); |
789 |
|
} |
724 |
– |
boxVector[1] = globals->getBoxY(); |
790 |
|
|
791 |
< |
if( !globals->haveBoxZ() ){ |
792 |
< |
sprintf( painCave.errMsg, |
793 |
< |
"SimSetup error, no periodic BoxZ size given.\n" ); |
794 |
< |
painCave.isFatal = 1; |
730 |
< |
simError(); |
791 |
> |
info[i].resetIntegrator = 0; |
792 |
> |
if( globals->haveResetTime() ){ |
793 |
> |
info[i].resetTime = globals->getResetTime(); |
794 |
> |
info[i].resetIntegrator = 1; |
795 |
|
} |
732 |
– |
boxVector[2] = globals->getBoxZ(); |
796 |
|
|
797 |
< |
info->setBox( boxVector ); |
735 |
< |
} |
736 |
< |
|
737 |
< |
|
797 |
> |
// check for the temperature set flag |
798 |
|
|
799 |
< |
#ifdef IS_MPI |
800 |
< |
strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" ); |
741 |
< |
MPIcheckPoint(); |
742 |
< |
#endif // is_mpi |
799 |
> |
if (globals->haveTempSet()) |
800 |
> |
info[i].setTemp = globals->getTempSet(); |
801 |
|
|
802 |
< |
} |
802 |
> |
// check for the extended State init |
803 |
|
|
804 |
< |
|
805 |
< |
void SimSetup::finalInfoCheck( void ){ |
806 |
< |
int index; |
749 |
< |
int usesDipoles; |
750 |
< |
|
751 |
< |
|
752 |
< |
// check electrostatic parameters |
753 |
< |
|
754 |
< |
index = 0; |
755 |
< |
usesDipoles = 0; |
756 |
< |
while( (index < info->n_atoms) && !usesDipoles ){ |
757 |
< |
usesDipoles = ((info->atoms)[index])->hasDipole(); |
758 |
< |
index++; |
804 |
> |
info[i].useInitXSstate = globals->getUseInitXSstate(); |
805 |
> |
info[i].orthoTolerance = globals->getOrthoBoxTolerance(); |
806 |
> |
|
807 |
|
} |
808 |
|
|
809 |
< |
#ifdef IS_MPI |
810 |
< |
int myUse = usesDipoles; |
763 |
< |
MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
764 |
< |
#endif //is_mpi |
809 |
> |
//setup seed for random number generator |
810 |
> |
int seedValue; |
811 |
|
|
812 |
< |
double theEcr, theEst; |
812 |
> |
if (globals->haveSeed()){ |
813 |
> |
seedValue = globals->getSeed(); |
814 |
|
|
815 |
< |
if (globals->getUseRF() ) { |
816 |
< |
info->useReactionField = 1; |
817 |
< |
|
818 |
< |
if( !globals->haveECR() ){ |
772 |
< |
sprintf( painCave.errMsg, |
773 |
< |
"SimSetup Warning: using default value of 1/2 the smallest " |
774 |
< |
"box length for the electrostaticCutoffRadius.\n" |
775 |
< |
"I hope you have a very fast processor!\n"); |
815 |
> |
if(seedValue / 1E9 == 0){ |
816 |
> |
sprintf(painCave.errMsg, |
817 |
> |
"Seed for sprng library should contain at least 9 digits\n" |
818 |
> |
"OOPSE will generate a seed for user\n"); |
819 |
|
painCave.isFatal = 0; |
820 |
|
simError(); |
778 |
– |
double smallest; |
779 |
– |
smallest = info->boxL[0]; |
780 |
– |
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
781 |
– |
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
782 |
– |
theEcr = 0.5 * smallest; |
783 |
– |
} else { |
784 |
– |
theEcr = globals->getECR(); |
785 |
– |
} |
821 |
|
|
822 |
< |
if( !globals->haveEST() ){ |
823 |
< |
sprintf( painCave.errMsg, |
824 |
< |
"SimSetup Warning: using default value of 0.05 * the " |
825 |
< |
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
826 |
< |
); |
827 |
< |
painCave.isFatal = 0; |
828 |
< |
simError(); |
829 |
< |
theEst = 0.05 * theEcr; |
830 |
< |
} else { |
796 |
< |
theEst= globals->getEST(); |
822 |
> |
//using seed generated by system instead of invalid seed set by user |
823 |
> |
#ifndef IS_MPI |
824 |
> |
seedValue = make_sprng_seed(); |
825 |
> |
#else |
826 |
> |
if (worldRank == 0){ |
827 |
> |
seedValue = make_sprng_seed(); |
828 |
> |
} |
829 |
> |
MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
830 |
> |
#endif |
831 |
|
} |
832 |
< |
|
833 |
< |
info->setEcr( theEcr, theEst ); |
832 |
> |
}//end of if branch of globals->haveSeed() |
833 |
> |
else{ |
834 |
|
|
835 |
< |
if(!globals->haveDielectric() ){ |
836 |
< |
sprintf( painCave.errMsg, |
837 |
< |
"SimSetup Error: You are trying to use Reaction Field without" |
838 |
< |
"setting a dielectric constant!\n" |
839 |
< |
); |
806 |
< |
painCave.isFatal = 1; |
807 |
< |
simError(); |
835 |
> |
#ifndef IS_MPI |
836 |
> |
seedValue = make_sprng_seed(); |
837 |
> |
#else |
838 |
> |
if (worldRank == 0){ |
839 |
> |
seedValue = make_sprng_seed(); |
840 |
|
} |
841 |
< |
info->dielectric = globals->getDielectric(); |
842 |
< |
} |
843 |
< |
else { |
812 |
< |
if (usesDipoles) { |
813 |
< |
|
814 |
< |
if( !globals->haveECR() ){ |
815 |
< |
sprintf( painCave.errMsg, |
816 |
< |
"SimSetup Warning: using default value of 1/2 the smallest " |
817 |
< |
"box length for the electrostaticCutoffRadius.\n" |
818 |
< |
"I hope you have a very fast processor!\n"); |
819 |
< |
painCave.isFatal = 0; |
820 |
< |
simError(); |
821 |
< |
double smallest; |
822 |
< |
smallest = info->boxL[0]; |
823 |
< |
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
824 |
< |
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
825 |
< |
theEcr = 0.5 * smallest; |
826 |
< |
} else { |
827 |
< |
theEcr = globals->getECR(); |
828 |
< |
} |
829 |
< |
|
830 |
< |
if( !globals->haveEST() ){ |
831 |
< |
sprintf( painCave.errMsg, |
832 |
< |
"SimSetup Warning: using default value of 0.05 * the " |
833 |
< |
"electrostaticCutoffRadius for the " |
834 |
< |
"electrostaticSkinThickness\n" |
835 |
< |
); |
836 |
< |
painCave.isFatal = 0; |
837 |
< |
simError(); |
838 |
< |
theEst = 0.05 * theEcr; |
839 |
< |
} else { |
840 |
< |
theEst= globals->getEST(); |
841 |
< |
} |
841 |
> |
MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
842 |
> |
#endif |
843 |
> |
}//end of globals->haveSeed() |
844 |
|
|
845 |
< |
info->setEcr( theEcr, theEst ); |
846 |
< |
} |
847 |
< |
} |
848 |
< |
|
845 |
> |
for (int i = 0; i < nInfo; i++){ |
846 |
> |
info[i].setSeed(seedValue); |
847 |
> |
} |
848 |
> |
|
849 |
|
#ifdef IS_MPI |
850 |
< |
strcpy( checkPointMsg, "post processing checks out" ); |
850 |
> |
strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
851 |
|
MPIcheckPoint(); |
852 |
|
#endif // is_mpi |
851 |
– |
|
853 |
|
} |
854 |
|
|
854 |
– |
void SimSetup::initSystemCoords( void ){ |
855 |
|
|
856 |
< |
if( globals->haveInitialConfig() ){ |
857 |
< |
|
858 |
< |
InitializeFromFile* fileInit; |
859 |
< |
#ifdef IS_MPI // is_mpi |
860 |
< |
if( worldRank == 0 ){ |
861 |
< |
#endif //is_mpi |
862 |
< |
fileInit = new InitializeFromFile( globals->getInitialConfig() ); |
856 |
> |
void SimSetup::finalInfoCheck(void){ |
857 |
> |
int index; |
858 |
> |
int usesDipoles; |
859 |
> |
int i; |
860 |
> |
|
861 |
> |
for (i = 0; i < nInfo; i++){ |
862 |
> |
// check electrostatic parameters |
863 |
> |
|
864 |
> |
index = 0; |
865 |
> |
usesDipoles = 0; |
866 |
> |
while ((index < info[i].n_atoms) && !usesDipoles){ |
867 |
> |
usesDipoles = (info[i].atoms[index])->hasDipole(); |
868 |
> |
index++; |
869 |
> |
} |
870 |
> |
|
871 |
|
#ifdef IS_MPI |
872 |
< |
}else fileInit = new InitializeFromFile( NULL ); |
873 |
< |
#endif |
874 |
< |
fileInit->readInit( info ); // default velocities on |
872 |
> |
int myUse = usesDipoles; |
873 |
> |
MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
874 |
> |
#endif //is_mpi |
875 |
|
|
876 |
< |
delete fileInit; |
869 |
< |
} |
870 |
< |
else{ |
876 |
> |
double theEcr, theEst; |
877 |
|
|
878 |
< |
#ifdef IS_MPI |
878 |
> |
if (globals->getUseRF()){ |
879 |
> |
info[i].useReactionField = 1; |
880 |
|
|
881 |
< |
// no init from bass |
881 |
> |
if (!globals->haveECR()){ |
882 |
> |
sprintf(painCave.errMsg, |
883 |
> |
"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
884 |
> |
"\tOOPSE will use a default value of 15.0 angstroms" |
885 |
> |
"\tfor the electrostaticCutoffRadius.\n"); |
886 |
> |
painCave.isFatal = 0; |
887 |
> |
simError(); |
888 |
> |
theEcr = 15.0; |
889 |
> |
} |
890 |
> |
else{ |
891 |
> |
theEcr = globals->getECR(); |
892 |
> |
} |
893 |
> |
|
894 |
> |
if (!globals->haveEST()){ |
895 |
> |
sprintf(painCave.errMsg, |
896 |
> |
"SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
897 |
> |
"\tOOPSE will use a default value of\n" |
898 |
> |
"\t0.05 * electrostaticCutoffRadius\n" |
899 |
> |
"\tfor the electrostaticSkinThickness\n"); |
900 |
> |
painCave.isFatal = 0; |
901 |
> |
simError(); |
902 |
> |
theEst = 0.05 * theEcr; |
903 |
> |
} |
904 |
> |
else{ |
905 |
> |
theEst = globals->getEST(); |
906 |
> |
} |
907 |
> |
|
908 |
> |
info[i].setDefaultEcr(theEcr, theEst); |
909 |
> |
|
910 |
> |
if (!globals->haveDielectric()){ |
911 |
> |
sprintf(painCave.errMsg, |
912 |
> |
"SimSetup Error: No Dielectric constant was set.\n" |
913 |
> |
"\tYou are trying to use Reaction Field without" |
914 |
> |
"\tsetting a dielectric constant!\n"); |
915 |
> |
painCave.isFatal = 1; |
916 |
> |
simError(); |
917 |
> |
} |
918 |
> |
info[i].dielectric = globals->getDielectric(); |
919 |
> |
} |
920 |
> |
else{ |
921 |
> |
if (usesDipoles){ |
922 |
> |
if (!globals->haveECR()){ |
923 |
> |
sprintf(painCave.errMsg, |
924 |
> |
"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
925 |
> |
"\tOOPSE will use a default value of 15.0 angstroms" |
926 |
> |
"\tfor the electrostaticCutoffRadius.\n"); |
927 |
> |
painCave.isFatal = 0; |
928 |
> |
simError(); |
929 |
> |
theEcr = 15.0; |
930 |
> |
} |
931 |
> |
else{ |
932 |
> |
theEcr = globals->getECR(); |
933 |
> |
} |
934 |
> |
|
935 |
> |
if (!globals->haveEST()){ |
936 |
> |
sprintf(painCave.errMsg, |
937 |
> |
"SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
938 |
> |
"\tOOPSE will use a default value of\n" |
939 |
> |
"\t0.05 * electrostaticCutoffRadius\n" |
940 |
> |
"\tfor the electrostaticSkinThickness\n"); |
941 |
> |
painCave.isFatal = 0; |
942 |
> |
simError(); |
943 |
> |
theEst = 0.05 * theEcr; |
944 |
> |
} |
945 |
> |
else{ |
946 |
> |
theEst = globals->getEST(); |
947 |
> |
} |
948 |
> |
|
949 |
> |
info[i].setDefaultEcr(theEcr, theEst); |
950 |
> |
} |
951 |
> |
} |
952 |
> |
} |
953 |
> |
#ifdef IS_MPI |
954 |
> |
strcpy(checkPointMsg, "post processing checks out"); |
955 |
> |
MPIcheckPoint(); |
956 |
> |
#endif // is_mpi |
957 |
> |
} |
958 |
|
|
959 |
< |
sprintf( painCave.errMsg, |
960 |
< |
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
878 |
< |
painCave.isFatal; |
879 |
< |
simError(); |
880 |
< |
|
881 |
< |
#else |
959 |
> |
void SimSetup::initSystemCoords(void){ |
960 |
> |
int i; |
961 |
|
|
962 |
< |
initFromBass(); |
962 |
> |
char* inName; |
963 |
|
|
964 |
+ |
(info[0].getConfiguration())->createArrays(info[0].n_atoms); |
965 |
|
|
966 |
+ |
for (i = 0; i < info[0].n_atoms; i++) |
967 |
+ |
info[0].atoms[i]->setCoords(); |
968 |
+ |
|
969 |
+ |
if (globals->haveInitialConfig()){ |
970 |
+ |
InitializeFromFile* fileInit; |
971 |
+ |
#ifdef IS_MPI // is_mpi |
972 |
+ |
if (worldRank == 0){ |
973 |
+ |
#endif //is_mpi |
974 |
+ |
inName = globals->getInitialConfig(); |
975 |
+ |
fileInit = new InitializeFromFile(inName); |
976 |
+ |
#ifdef IS_MPI |
977 |
+ |
} |
978 |
+ |
else |
979 |
+ |
fileInit = new InitializeFromFile(NULL); |
980 |
|
#endif |
981 |
< |
} |
981 |
> |
fileInit->readInit(info); // default velocities on |
982 |
|
|
983 |
+ |
delete fileInit; |
984 |
+ |
} |
985 |
+ |
else{ |
986 |
+ |
|
987 |
+ |
// no init from bass |
988 |
+ |
|
989 |
+ |
sprintf(painCave.errMsg, |
990 |
+ |
"Cannot intialize a simulation without an initial configuration file.\n"); |
991 |
+ |
painCave.isFatal = 1;; |
992 |
+ |
simError(); |
993 |
+ |
|
994 |
+ |
} |
995 |
+ |
|
996 |
|
#ifdef IS_MPI |
997 |
< |
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
997 |
> |
strcpy(checkPointMsg, "Successfully read in the initial configuration"); |
998 |
|
MPIcheckPoint(); |
999 |
|
#endif // is_mpi |
893 |
– |
|
1000 |
|
} |
1001 |
|
|
1002 |
|
|
1003 |
< |
void SimSetup::makeOutNames( void ){ |
1003 |
> |
void SimSetup::makeOutNames(void){ |
1004 |
> |
int k; |
1005 |
|
|
1006 |
+ |
|
1007 |
+ |
for (k = 0; k < nInfo; k++){ |
1008 |
|
#ifdef IS_MPI |
1009 |
< |
if( worldRank == 0 ){ |
1009 |
> |
if (worldRank == 0){ |
1010 |
|
#endif // is_mpi |
1011 |
< |
|
1012 |
< |
if( globals->haveFinalConfig() ){ |
1013 |
< |
strcpy( info->finalName, globals->getFinalConfig() ); |
905 |
< |
} |
906 |
< |
else{ |
907 |
< |
strcpy( info->finalName, inFileName ); |
908 |
< |
char* endTest; |
909 |
< |
int nameLength = strlen( info->finalName ); |
910 |
< |
endTest = &(info->finalName[nameLength - 5]); |
911 |
< |
if( !strcmp( endTest, ".bass" ) ){ |
912 |
< |
strcpy( endTest, ".eor" ); |
1011 |
> |
|
1012 |
> |
if (globals->haveFinalConfig()){ |
1013 |
> |
strcpy(info[k].finalName, globals->getFinalConfig()); |
1014 |
|
} |
914 |
– |
else if( !strcmp( endTest, ".BASS" ) ){ |
915 |
– |
strcpy( endTest, ".eor" ); |
916 |
– |
} |
1015 |
|
else{ |
1016 |
< |
endTest = &(info->finalName[nameLength - 4]); |
1017 |
< |
if( !strcmp( endTest, ".bss" ) ){ |
1018 |
< |
strcpy( endTest, ".eor" ); |
1019 |
< |
} |
1020 |
< |
else if( !strcmp( endTest, ".mdl" ) ){ |
1021 |
< |
strcpy( endTest, ".eor" ); |
1022 |
< |
} |
1023 |
< |
else{ |
1024 |
< |
strcat( info->finalName, ".eor" ); |
1025 |
< |
} |
1016 |
> |
strcpy(info[k].finalName, inFileName); |
1017 |
> |
char* endTest; |
1018 |
> |
int nameLength = strlen(info[k].finalName); |
1019 |
> |
endTest = &(info[k].finalName[nameLength - 5]); |
1020 |
> |
if (!strcmp(endTest, ".bass")){ |
1021 |
> |
strcpy(endTest, ".eor"); |
1022 |
> |
} |
1023 |
> |
else if (!strcmp(endTest, ".BASS")){ |
1024 |
> |
strcpy(endTest, ".eor"); |
1025 |
> |
} |
1026 |
> |
else{ |
1027 |
> |
endTest = &(info[k].finalName[nameLength - 4]); |
1028 |
> |
if (!strcmp(endTest, ".bss")){ |
1029 |
> |
strcpy(endTest, ".eor"); |
1030 |
> |
} |
1031 |
> |
else if (!strcmp(endTest, ".mdl")){ |
1032 |
> |
strcpy(endTest, ".eor"); |
1033 |
> |
} |
1034 |
> |
else{ |
1035 |
> |
strcat(info[k].finalName, ".eor"); |
1036 |
> |
} |
1037 |
> |
} |
1038 |
|
} |
1039 |
< |
} |
1040 |
< |
|
1041 |
< |
// make the sample and status out names |
1042 |
< |
|
1043 |
< |
strcpy( info->sampleName, inFileName ); |
1044 |
< |
char* endTest; |
1045 |
< |
int nameLength = strlen( info->sampleName ); |
1046 |
< |
endTest = &(info->sampleName[nameLength - 5]); |
1047 |
< |
if( !strcmp( endTest, ".bass" ) ){ |
938 |
< |
strcpy( endTest, ".dump" ); |
939 |
< |
} |
940 |
< |
else if( !strcmp( endTest, ".BASS" ) ){ |
941 |
< |
strcpy( endTest, ".dump" ); |
942 |
< |
} |
943 |
< |
else{ |
944 |
< |
endTest = &(info->sampleName[nameLength - 4]); |
945 |
< |
if( !strcmp( endTest, ".bss" ) ){ |
946 |
< |
strcpy( endTest, ".dump" ); |
1039 |
> |
|
1040 |
> |
// make the sample and status out names |
1041 |
> |
|
1042 |
> |
strcpy(info[k].sampleName, inFileName); |
1043 |
> |
char* endTest; |
1044 |
> |
int nameLength = strlen(info[k].sampleName); |
1045 |
> |
endTest = &(info[k].sampleName[nameLength - 5]); |
1046 |
> |
if (!strcmp(endTest, ".bass")){ |
1047 |
> |
strcpy(endTest, ".dump"); |
1048 |
|
} |
1049 |
< |
else if( !strcmp( endTest, ".mdl" ) ){ |
1050 |
< |
strcpy( endTest, ".dump" ); |
1049 |
> |
else if (!strcmp(endTest, ".BASS")){ |
1050 |
> |
strcpy(endTest, ".dump"); |
1051 |
|
} |
1052 |
|
else{ |
1053 |
< |
strcat( info->sampleName, ".dump" ); |
1053 |
> |
endTest = &(info[k].sampleName[nameLength - 4]); |
1054 |
> |
if (!strcmp(endTest, ".bss")){ |
1055 |
> |
strcpy(endTest, ".dump"); |
1056 |
> |
} |
1057 |
> |
else if (!strcmp(endTest, ".mdl")){ |
1058 |
> |
strcpy(endTest, ".dump"); |
1059 |
> |
} |
1060 |
> |
else{ |
1061 |
> |
strcat(info[k].sampleName, ".dump"); |
1062 |
> |
} |
1063 |
|
} |
1064 |
< |
} |
1065 |
< |
|
1066 |
< |
strcpy( info->statusName, inFileName ); |
1067 |
< |
nameLength = strlen( info->statusName ); |
1068 |
< |
endTest = &(info->statusName[nameLength - 5]); |
1069 |
< |
if( !strcmp( endTest, ".bass" ) ){ |
960 |
< |
strcpy( endTest, ".stat" ); |
961 |
< |
} |
962 |
< |
else if( !strcmp( endTest, ".BASS" ) ){ |
963 |
< |
strcpy( endTest, ".stat" ); |
964 |
< |
} |
965 |
< |
else{ |
966 |
< |
endTest = &(info->statusName[nameLength - 4]); |
967 |
< |
if( !strcmp( endTest, ".bss" ) ){ |
968 |
< |
strcpy( endTest, ".stat" ); |
1064 |
> |
|
1065 |
> |
strcpy(info[k].statusName, inFileName); |
1066 |
> |
nameLength = strlen(info[k].statusName); |
1067 |
> |
endTest = &(info[k].statusName[nameLength - 5]); |
1068 |
> |
if (!strcmp(endTest, ".bass")){ |
1069 |
> |
strcpy(endTest, ".stat"); |
1070 |
|
} |
1071 |
< |
else if( !strcmp( endTest, ".mdl" ) ){ |
1072 |
< |
strcpy( endTest, ".stat" ); |
1071 |
> |
else if (!strcmp(endTest, ".BASS")){ |
1072 |
> |
strcpy(endTest, ".stat"); |
1073 |
|
} |
1074 |
|
else{ |
1075 |
< |
strcat( info->statusName, ".stat" ); |
1075 |
> |
endTest = &(info[k].statusName[nameLength - 4]); |
1076 |
> |
if (!strcmp(endTest, ".bss")){ |
1077 |
> |
strcpy(endTest, ".stat"); |
1078 |
> |
} |
1079 |
> |
else if (!strcmp(endTest, ".mdl")){ |
1080 |
> |
strcpy(endTest, ".stat"); |
1081 |
> |
} |
1082 |
> |
else{ |
1083 |
> |
strcat(info[k].statusName, ".stat"); |
1084 |
> |
} |
1085 |
|
} |
1086 |
< |
} |
977 |
< |
|
1086 |
> |
|
1087 |
|
#ifdef IS_MPI |
979 |
– |
} |
980 |
– |
#endif // is_mpi |
1088 |
|
|
1089 |
+ |
} |
1090 |
+ |
#endif // is_mpi |
1091 |
+ |
} |
1092 |
|
} |
1093 |
|
|
1094 |
|
|
1095 |
< |
void SimSetup::sysObjectsCreation( void ){ |
1095 |
> |
void SimSetup::sysObjectsCreation(void){ |
1096 |
> |
int i, k; |
1097 |
|
|
987 |
– |
int i; |
988 |
– |
|
1098 |
|
// create the forceField |
1099 |
|
|
1100 |
|
createFF(); |
1109 |
|
|
1110 |
|
#ifdef IS_MPI |
1111 |
|
// divide the molecules among the processors |
1112 |
< |
|
1112 |
> |
|
1113 |
|
mpiMolDivide(); |
1114 |
|
#endif //is_mpi |
1115 |
< |
|
1115 |
> |
|
1116 |
|
// create the atom and SRI arrays. Also initialize Molecule Stamp ID's |
1117 |
< |
|
1117 |
> |
|
1118 |
|
makeSysArrays(); |
1119 |
|
|
1120 |
|
// make and initialize the molecules (all but atomic coordinates) |
1121 |
< |
|
1121 |
> |
|
1122 |
|
makeMolecules(); |
1014 |
– |
info->identArray = new int[info->n_atoms]; |
1015 |
– |
for(i=0; i<info->n_atoms; i++){ |
1016 |
– |
info->identArray[i] = the_atoms[i]->getIdent(); |
1017 |
– |
} |
1018 |
– |
|
1123 |
|
|
1124 |
< |
|
1124 |
> |
for (k = 0; k < nInfo; k++){ |
1125 |
> |
info[k].identArray = new int[info[k].n_atoms]; |
1126 |
> |
for (i = 0; i < info[k].n_atoms; i++){ |
1127 |
> |
info[k].identArray[i] = info[k].atoms[i]->getIdent(); |
1128 |
> |
} |
1129 |
> |
} |
1130 |
|
} |
1131 |
|
|
1132 |
|
|
1133 |
< |
void SimSetup::createFF( void ){ |
1133 |
> |
void SimSetup::createFF(void){ |
1134 |
> |
switch (ffCase){ |
1135 |
> |
case FF_DUFF: |
1136 |
> |
the_ff = new DUFF(); |
1137 |
> |
break; |
1138 |
|
|
1139 |
< |
switch( ffCase ){ |
1139 |
> |
case FF_LJ: |
1140 |
> |
the_ff = new LJFF(); |
1141 |
> |
break; |
1142 |
|
|
1143 |
< |
case FF_DUFF: |
1144 |
< |
the_ff = new DUFF(); |
1145 |
< |
break; |
1143 |
> |
case FF_EAM: |
1144 |
> |
the_ff = new EAM_FF(); |
1145 |
> |
break; |
1146 |
|
|
1147 |
< |
case FF_LJ: |
1148 |
< |
the_ff = new LJFF(); |
1149 |
< |
break; |
1147 |
> |
case FF_H2O: |
1148 |
> |
the_ff = new WATER(); |
1149 |
> |
break; |
1150 |
|
|
1151 |
< |
case FF_EAM: |
1152 |
< |
the_ff = new EAM_FF(); |
1153 |
< |
break; |
1154 |
< |
|
1155 |
< |
default: |
1041 |
< |
sprintf( painCave.errMsg, |
1042 |
< |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
1043 |
< |
painCave.isFatal = 1; |
1044 |
< |
simError(); |
1151 |
> |
default: |
1152 |
> |
sprintf(painCave.errMsg, |
1153 |
> |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
1154 |
> |
painCave.isFatal = 1; |
1155 |
> |
simError(); |
1156 |
|
} |
1157 |
|
|
1158 |
|
#ifdef IS_MPI |
1159 |
< |
strcpy( checkPointMsg, "ForceField creation successful" ); |
1159 |
> |
strcpy(checkPointMsg, "ForceField creation successful"); |
1160 |
|
MPIcheckPoint(); |
1161 |
|
#endif // is_mpi |
1051 |
– |
|
1162 |
|
} |
1163 |
|
|
1164 |
|
|
1165 |
< |
void SimSetup::compList( void ){ |
1056 |
< |
|
1165 |
> |
void SimSetup::compList(void){ |
1166 |
|
int i; |
1167 |
+ |
char* id; |
1168 |
+ |
LinkedMolStamp* headStamp = new LinkedMolStamp(); |
1169 |
+ |
LinkedMolStamp* currentStamp = NULL; |
1170 |
+ |
comp_stamps = new MoleculeStamp * [n_components]; |
1171 |
|
|
1059 |
– |
comp_stamps = new MoleculeStamp*[n_components]; |
1060 |
– |
|
1172 |
|
// make an array of molecule stamps that match the components used. |
1173 |
|
// also extract the used stamps out into a separate linked list |
1174 |
|
|
1175 |
< |
info->nComponents = n_components; |
1176 |
< |
info->componentsNmol = components_nmol; |
1177 |
< |
info->compStamps = comp_stamps; |
1178 |
< |
info->headStamp = new LinkedMolStamp(); |
1179 |
< |
|
1180 |
< |
char* id; |
1070 |
< |
LinkedMolStamp* headStamp = info->headStamp; |
1071 |
< |
LinkedMolStamp* currentStamp = NULL; |
1072 |
< |
for( i=0; i<n_components; i++ ){ |
1175 |
> |
for (i = 0; i < nInfo; i++){ |
1176 |
> |
info[i].nComponents = n_components; |
1177 |
> |
info[i].componentsNmol = components_nmol; |
1178 |
> |
info[i].compStamps = comp_stamps; |
1179 |
> |
info[i].headStamp = headStamp; |
1180 |
> |
} |
1181 |
|
|
1182 |
+ |
|
1183 |
+ |
for (i = 0; i < n_components; i++){ |
1184 |
|
id = the_components[i]->getType(); |
1185 |
|
comp_stamps[i] = NULL; |
1186 |
< |
|
1186 |
> |
|
1187 |
|
// check to make sure the component isn't already in the list |
1188 |
|
|
1189 |
< |
comp_stamps[i] = headStamp->match( id ); |
1190 |
< |
if( comp_stamps[i] == NULL ){ |
1081 |
< |
|
1189 |
> |
comp_stamps[i] = headStamp->match(id); |
1190 |
> |
if (comp_stamps[i] == NULL){ |
1191 |
|
// extract the component from the list; |
1192 |
< |
|
1193 |
< |
currentStamp = stamps->extractMolStamp( id ); |
1194 |
< |
if( currentStamp == NULL ){ |
1195 |
< |
sprintf( painCave.errMsg, |
1196 |
< |
"SimSetup error: Component \"%s\" was not found in the " |
1197 |
< |
"list of declared molecules\n", |
1198 |
< |
id ); |
1199 |
< |
painCave.isFatal = 1; |
1200 |
< |
simError(); |
1192 |
> |
|
1193 |
> |
currentStamp = stamps->extractMolStamp(id); |
1194 |
> |
if (currentStamp == NULL){ |
1195 |
> |
sprintf(painCave.errMsg, |
1196 |
> |
"SimSetup error: Component \"%s\" was not found in the " |
1197 |
> |
"list of declared molecules\n", |
1198 |
> |
id); |
1199 |
> |
painCave.isFatal = 1; |
1200 |
> |
simError(); |
1201 |
|
} |
1202 |
< |
|
1203 |
< |
headStamp->add( currentStamp ); |
1204 |
< |
comp_stamps[i] = headStamp->match( id ); |
1202 |
> |
|
1203 |
> |
headStamp->add(currentStamp); |
1204 |
> |
comp_stamps[i] = headStamp->match(id); |
1205 |
|
} |
1206 |
|
} |
1207 |
|
|
1208 |
|
#ifdef IS_MPI |
1209 |
< |
strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
1209 |
> |
strcpy(checkPointMsg, "Component stamps successfully extracted\n"); |
1210 |
|
MPIcheckPoint(); |
1211 |
|
#endif // is_mpi |
1103 |
– |
|
1104 |
– |
|
1212 |
|
} |
1213 |
|
|
1214 |
< |
void SimSetup::calcSysValues( void ){ |
1215 |
< |
int i, j, k; |
1214 |
> |
void SimSetup::calcSysValues(void){ |
1215 |
> |
int i; |
1216 |
|
|
1217 |
+ |
int* molMembershipArray; |
1218 |
|
|
1219 |
|
tot_atoms = 0; |
1220 |
|
tot_bonds = 0; |
1221 |
|
tot_bends = 0; |
1222 |
|
tot_torsions = 0; |
1223 |
< |
for( i=0; i<n_components; i++ ){ |
1224 |
< |
|
1225 |
< |
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
1226 |
< |
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
1119 |
< |
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1223 |
> |
for (i = 0; i < n_components; i++){ |
1224 |
> |
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
1225 |
> |
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
1226 |
> |
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1227 |
|
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
1228 |
|
} |
1229 |
|
|
1230 |
|
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
1231 |
+ |
molMembershipArray = new int[tot_atoms]; |
1232 |
|
|
1233 |
< |
info->n_atoms = tot_atoms; |
1234 |
< |
info->n_bonds = tot_bonds; |
1235 |
< |
info->n_bends = tot_bends; |
1236 |
< |
info->n_torsions = tot_torsions; |
1237 |
< |
info->n_SRI = tot_SRI; |
1238 |
< |
info->n_mol = tot_nmol; |
1239 |
< |
|
1240 |
< |
info->molMembershipArray = new int[tot_atoms]; |
1233 |
> |
for (i = 0; i < nInfo; i++){ |
1234 |
> |
info[i].n_atoms = tot_atoms; |
1235 |
> |
info[i].n_bonds = tot_bonds; |
1236 |
> |
info[i].n_bends = tot_bends; |
1237 |
> |
info[i].n_torsions = tot_torsions; |
1238 |
> |
info[i].n_SRI = tot_SRI; |
1239 |
> |
info[i].n_mol = tot_nmol; |
1240 |
> |
|
1241 |
> |
info[i].molMembershipArray = molMembershipArray; |
1242 |
> |
} |
1243 |
|
} |
1244 |
|
|
1135 |
– |
|
1245 |
|
#ifdef IS_MPI |
1246 |
|
|
1247 |
< |
void SimSetup::mpiMolDivide( void ){ |
1139 |
< |
|
1247 |
> |
void SimSetup::mpiMolDivide(void){ |
1248 |
|
int i, j, k; |
1249 |
|
int localMol, allMol; |
1250 |
|
int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
1251 |
|
|
1252 |
< |
mpiSim = new mpiSimulation( info ); |
1253 |
< |
|
1252 |
> |
mpiSim = new mpiSimulation(info); |
1253 |
> |
|
1254 |
|
globalIndex = mpiSim->divideLabor(); |
1255 |
|
|
1256 |
|
// set up the local variables |
1257 |
< |
|
1257 |
> |
|
1258 |
|
mol2proc = mpiSim->getMolToProcMap(); |
1259 |
|
molCompType = mpiSim->getMolComponentType(); |
1260 |
< |
|
1260 |
> |
|
1261 |
|
allMol = 0; |
1262 |
|
localMol = 0; |
1263 |
|
local_atoms = 0; |
1267 |
|
globalAtomIndex = 0; |
1268 |
|
|
1269 |
|
|
1270 |
< |
for( i=0; i<n_components; i++ ){ |
1271 |
< |
|
1272 |
< |
for( j=0; j<components_nmol[i]; j++ ){ |
1273 |
< |
|
1274 |
< |
if( mol2proc[allMol] == worldRank ){ |
1275 |
< |
|
1276 |
< |
local_atoms += comp_stamps[i]->getNAtoms(); |
1277 |
< |
local_bonds += comp_stamps[i]->getNBonds(); |
1170 |
< |
local_bends += comp_stamps[i]->getNBends(); |
1171 |
< |
local_torsions += comp_stamps[i]->getNTorsions(); |
1172 |
< |
localMol++; |
1270 |
> |
for (i = 0; i < n_components; i++){ |
1271 |
> |
for (j = 0; j < components_nmol[i]; j++){ |
1272 |
> |
if (mol2proc[allMol] == worldRank){ |
1273 |
> |
local_atoms += comp_stamps[i]->getNAtoms(); |
1274 |
> |
local_bonds += comp_stamps[i]->getNBonds(); |
1275 |
> |
local_bends += comp_stamps[i]->getNBends(); |
1276 |
> |
local_torsions += comp_stamps[i]->getNTorsions(); |
1277 |
> |
localMol++; |
1278 |
|
} |
1279 |
< |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1280 |
< |
info->molMembershipArray[globalAtomIndex] = allMol; |
1279 |
> |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ |
1280 |
> |
info[0].molMembershipArray[globalAtomIndex] = allMol; |
1281 |
|
globalAtomIndex++; |
1282 |
|
} |
1283 |
|
|
1284 |
< |
allMol++; |
1284 |
> |
allMol++; |
1285 |
|
} |
1286 |
|
} |
1287 |
|
local_SRI = local_bonds + local_bends + local_torsions; |
1288 |
< |
|
1289 |
< |
info->n_atoms = mpiSim->getMyNlocal(); |
1290 |
< |
|
1291 |
< |
if( local_atoms != info->n_atoms ){ |
1292 |
< |
sprintf( painCave.errMsg, |
1293 |
< |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1294 |
< |
" localAtom (%d) are not equal.\n", |
1295 |
< |
info->n_atoms, |
1191 |
< |
local_atoms ); |
1288 |
> |
|
1289 |
> |
info[0].n_atoms = mpiSim->getMyNlocal(); |
1290 |
> |
|
1291 |
> |
if (local_atoms != info[0].n_atoms){ |
1292 |
> |
sprintf(painCave.errMsg, |
1293 |
> |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n" |
1294 |
> |
"\tlocalAtom (%d) are not equal.\n", |
1295 |
> |
info[0].n_atoms, local_atoms); |
1296 |
|
painCave.isFatal = 1; |
1297 |
|
simError(); |
1298 |
|
} |
1299 |
|
|
1300 |
< |
info->n_bonds = local_bonds; |
1301 |
< |
info->n_bends = local_bends; |
1302 |
< |
info->n_torsions = local_torsions; |
1303 |
< |
info->n_SRI = local_SRI; |
1304 |
< |
info->n_mol = localMol; |
1300 |
> |
info[0].n_bonds = local_bonds; |
1301 |
> |
info[0].n_bends = local_bends; |
1302 |
> |
info[0].n_torsions = local_torsions; |
1303 |
> |
info[0].n_SRI = local_SRI; |
1304 |
> |
info[0].n_mol = localMol; |
1305 |
|
|
1306 |
< |
strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
1306 |
> |
strcpy(checkPointMsg, "Passed nlocal consistency check."); |
1307 |
|
MPIcheckPoint(); |
1308 |
|
} |
1309 |
< |
|
1309 |
> |
|
1310 |
|
#endif // is_mpi |
1311 |
|
|
1312 |
|
|
1313 |
< |
void SimSetup::makeSysArrays( void ){ |
1314 |
< |
int i, j, k; |
1313 |
> |
void SimSetup::makeSysArrays(void){ |
1314 |
> |
|
1315 |
> |
#ifndef IS_MPI |
1316 |
> |
int k, j; |
1317 |
> |
#endif // is_mpi |
1318 |
> |
int i, l; |
1319 |
|
|
1320 |
+ |
Atom** the_atoms; |
1321 |
+ |
Molecule* the_molecules; |
1322 |
+ |
Exclude** the_excludes; |
1323 |
|
|
1213 |
– |
// create the atom and short range interaction arrays |
1324 |
|
|
1325 |
< |
Atom::createArrays(info->n_atoms); |
1326 |
< |
the_atoms = new Atom*[info->n_atoms]; |
1217 |
< |
the_molecules = new Molecule[info->n_mol]; |
1218 |
< |
int molIndex; |
1325 |
> |
for (l = 0; l < nInfo; l++){ |
1326 |
> |
// create the atom and short range interaction arrays |
1327 |
|
|
1328 |
< |
// initialize the molecule's stampID's |
1328 |
> |
the_atoms = new Atom * [info[l].n_atoms]; |
1329 |
> |
the_molecules = new Molecule[info[l].n_mol]; |
1330 |
> |
int molIndex; |
1331 |
|
|
1332 |
+ |
// initialize the molecule's stampID's |
1333 |
+ |
|
1334 |
|
#ifdef IS_MPI |
1223 |
– |
|
1335 |
|
|
1336 |
< |
molIndex = 0; |
1337 |
< |
for(i=0; i<mpiSim->getTotNmol(); i++){ |
1338 |
< |
|
1339 |
< |
if(mol2proc[i] == worldRank ){ |
1340 |
< |
the_molecules[molIndex].setStampID( molCompType[i] ); |
1341 |
< |
the_molecules[molIndex].setMyIndex( molIndex ); |
1342 |
< |
the_molecules[molIndex].setGlobalIndex( i ); |
1343 |
< |
molIndex++; |
1336 |
> |
|
1337 |
> |
molIndex = 0; |
1338 |
> |
for (i = 0; i < mpiSim->getTotNmol(); i++){ |
1339 |
> |
if (mol2proc[i] == worldRank){ |
1340 |
> |
the_molecules[molIndex].setStampID(molCompType[i]); |
1341 |
> |
the_molecules[molIndex].setMyIndex(molIndex); |
1342 |
> |
the_molecules[molIndex].setGlobalIndex(i); |
1343 |
> |
molIndex++; |
1344 |
> |
} |
1345 |
|
} |
1234 |
– |
} |
1346 |
|
|
1347 |
|
#else // is_mpi |
1348 |
< |
|
1349 |
< |
molIndex = 0; |
1350 |
< |
globalAtomIndex = 0; |
1351 |
< |
for(i=0; i<n_components; i++){ |
1352 |
< |
for(j=0; j<components_nmol[i]; j++ ){ |
1353 |
< |
the_molecules[molIndex].setStampID( i ); |
1354 |
< |
the_molecules[molIndex].setMyIndex( molIndex ); |
1355 |
< |
the_molecules[molIndex].setGlobalIndex( molIndex ); |
1356 |
< |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1357 |
< |
info->molMembershipArray[globalAtomIndex] = molIndex; |
1358 |
< |
globalAtomIndex++; |
1348 |
> |
|
1349 |
> |
molIndex = 0; |
1350 |
> |
globalAtomIndex = 0; |
1351 |
> |
for (i = 0; i < n_components; i++){ |
1352 |
> |
for (j = 0; j < components_nmol[i]; j++){ |
1353 |
> |
the_molecules[molIndex].setStampID(i); |
1354 |
> |
the_molecules[molIndex].setMyIndex(molIndex); |
1355 |
> |
the_molecules[molIndex].setGlobalIndex(molIndex); |
1356 |
> |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ |
1357 |
> |
info[l].molMembershipArray[globalAtomIndex] = molIndex; |
1358 |
> |
globalAtomIndex++; |
1359 |
> |
} |
1360 |
> |
molIndex++; |
1361 |
|
} |
1249 |
– |
molIndex++; |
1362 |
|
} |
1251 |
– |
} |
1252 |
– |
|
1363 |
|
|
1364 |
+ |
|
1365 |
|
#endif // is_mpi |
1366 |
|
|
1367 |
|
|
1368 |
< |
if( info->n_SRI ){ |
1369 |
< |
|
1370 |
< |
Exclude::createArray(info->n_SRI); |
1371 |
< |
the_excludes = new Exclude*[info->n_SRI]; |
1372 |
< |
for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
1373 |
< |
info->globalExcludes = new int; |
1374 |
< |
info->n_exclude = info->n_SRI; |
1375 |
< |
} |
1376 |
< |
else{ |
1377 |
< |
|
1378 |
< |
Exclude::createArray( 1 ); |
1379 |
< |
the_excludes = new Exclude*; |
1380 |
< |
the_excludes[0] = new Exclude(0); |
1381 |
< |
the_excludes[0]->setPair( 0,0 ); |
1382 |
< |
info->globalExcludes = new int; |
1383 |
< |
info->globalExcludes[0] = 0; |
1384 |
< |
info->n_exclude = 0; |
1385 |
< |
} |
1368 |
> |
if (info[l].n_SRI){ |
1369 |
> |
Exclude::createArray(info[l].n_SRI); |
1370 |
> |
the_excludes = new Exclude * [info[l].n_SRI]; |
1371 |
> |
for (int ex = 0; ex < info[l].n_SRI; ex++){ |
1372 |
> |
the_excludes[ex] = new Exclude(ex); |
1373 |
> |
} |
1374 |
> |
info[l].globalExcludes = new int; |
1375 |
> |
info[l].n_exclude = info[l].n_SRI; |
1376 |
> |
} |
1377 |
> |
else{ |
1378 |
> |
Exclude::createArray(1); |
1379 |
> |
the_excludes = new Exclude * ; |
1380 |
> |
the_excludes[0] = new Exclude(0); |
1381 |
> |
the_excludes[0]->setPair(0, 0); |
1382 |
> |
info[l].globalExcludes = new int; |
1383 |
> |
info[l].globalExcludes[0] = 0; |
1384 |
> |
info[l].n_exclude = 0; |
1385 |
> |
} |
1386 |
|
|
1387 |
< |
// set the arrays into the SimInfo object |
1387 |
> |
// set the arrays into the SimInfo object |
1388 |
|
|
1389 |
< |
info->atoms = the_atoms; |
1390 |
< |
info->molecules = the_molecules; |
1391 |
< |
info->nGlobalExcludes = 0; |
1392 |
< |
info->excludes = the_excludes; |
1389 |
> |
info[l].atoms = the_atoms; |
1390 |
> |
info[l].molecules = the_molecules; |
1391 |
> |
info[l].nGlobalExcludes = 0; |
1392 |
> |
info[l].excludes = the_excludes; |
1393 |
|
|
1394 |
< |
the_ff->setSimInfo( info ); |
1395 |
< |
|
1394 |
> |
the_ff->setSimInfo(info); |
1395 |
> |
} |
1396 |
|
} |
1397 |
|
|
1398 |
< |
void SimSetup::makeIntegrator( void ){ |
1398 |
> |
void SimSetup::makeIntegrator(void){ |
1399 |
> |
int k; |
1400 |
|
|
1401 |
< |
NVT<RealIntegrator>* myNVT = NULL; |
1402 |
< |
NPTi<RealIntegrator>* myNPTi = NULL; |
1403 |
< |
NPTf<RealIntegrator>* myNPTf = NULL; |
1404 |
< |
NPTim<RealIntegrator>* myNPTim = NULL; |
1405 |
< |
NPTfm<RealIntegrator>* myNPTfm = NULL; |
1401 |
> |
NVE<RealIntegrator>* myNVE = NULL; |
1402 |
> |
NVT<RealIntegrator>* myNVT = NULL; |
1403 |
> |
NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1404 |
> |
NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
1405 |
> |
NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL; |
1406 |
> |
|
1407 |
> |
for (k = 0; k < nInfo; k++){ |
1408 |
> |
switch (ensembleCase){ |
1409 |
> |
case NVE_ENS: |
1410 |
> |
if (globals->haveZconstraints()){ |
1411 |
> |
setupZConstraint(info[k]); |
1412 |
> |
myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
1413 |
> |
} |
1414 |
> |
else{ |
1415 |
> |
myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
1416 |
> |
} |
1417 |
> |
|
1418 |
> |
info->the_integrator = myNVE; |
1419 |
> |
break; |
1420 |
|
|
1421 |
< |
switch( ensembleCase ){ |
1421 |
> |
case NVT_ENS: |
1422 |
> |
if (globals->haveZconstraints()){ |
1423 |
> |
setupZConstraint(info[k]); |
1424 |
> |
myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff); |
1425 |
> |
} |
1426 |
> |
else |
1427 |
> |
myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff); |
1428 |
|
|
1429 |
< |
case NVE_ENS: |
1298 |
< |
new NVE<RealIntegrator>( info, the_ff ); |
1299 |
< |
break; |
1429 |
> |
myNVT->setTargetTemp(globals->getTargetTemp()); |
1430 |
|
|
1431 |
< |
case NVT_ENS: |
1432 |
< |
myNVT = new NVT<RealIntegrator>( info, the_ff ); |
1433 |
< |
myNVT->setTargetTemp(globals->getTargetTemp()); |
1431 |
> |
if (globals->haveTauThermostat()) |
1432 |
> |
myNVT->setTauThermostat(globals->getTauThermostat()); |
1433 |
> |
else{ |
1434 |
> |
sprintf(painCave.errMsg, |
1435 |
> |
"SimSetup error: If you use the NVT\n" |
1436 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1437 |
> |
painCave.isFatal = 1; |
1438 |
> |
simError(); |
1439 |
> |
} |
1440 |
|
|
1441 |
< |
if (globals->haveTauThermostat()) |
1442 |
< |
myNVT->setTauThermostat(globals->getTauThermostat()); |
1441 |
> |
info->the_integrator = myNVT; |
1442 |
> |
break; |
1443 |
|
|
1444 |
< |
else { |
1445 |
< |
sprintf( painCave.errMsg, |
1446 |
< |
"SimSetup error: If you use the NVT\n" |
1447 |
< |
" ensemble, you must set tauThermostat.\n"); |
1448 |
< |
painCave.isFatal = 1; |
1449 |
< |
simError(); |
1450 |
< |
} |
1315 |
< |
break; |
1444 |
> |
case NPTi_ENS: |
1445 |
> |
if (globals->haveZconstraints()){ |
1446 |
> |
setupZConstraint(info[k]); |
1447 |
> |
myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1448 |
> |
} |
1449 |
> |
else |
1450 |
> |
myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff); |
1451 |
|
|
1452 |
< |
case NPTi_ENS: |
1318 |
< |
myNPTi = new NPTi<RealIntegrator>( info, the_ff ); |
1319 |
< |
myNPTi->setTargetTemp( globals->getTargetTemp() ); |
1452 |
> |
myNPTi->setTargetTemp(globals->getTargetTemp()); |
1453 |
|
|
1454 |
< |
if (globals->haveTargetPressure()) |
1455 |
< |
myNPTi->setTargetPressure(globals->getTargetPressure()); |
1456 |
< |
else { |
1457 |
< |
sprintf( painCave.errMsg, |
1458 |
< |
"SimSetup error: If you use a constant pressure\n" |
1459 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1460 |
< |
painCave.isFatal = 1; |
1461 |
< |
simError(); |
1462 |
< |
} |
1330 |
< |
|
1331 |
< |
if( globals->haveTauThermostat() ) |
1332 |
< |
myNPTi->setTauThermostat( globals->getTauThermostat() ); |
1333 |
< |
else{ |
1334 |
< |
sprintf( painCave.errMsg, |
1335 |
< |
"SimSetup error: If you use an NPT\n" |
1336 |
< |
" ensemble, you must set tauThermostat.\n"); |
1337 |
< |
painCave.isFatal = 1; |
1338 |
< |
simError(); |
1339 |
< |
} |
1454 |
> |
if (globals->haveTargetPressure()) |
1455 |
> |
myNPTi->setTargetPressure(globals->getTargetPressure()); |
1456 |
> |
else{ |
1457 |
> |
sprintf(painCave.errMsg, |
1458 |
> |
"SimSetup error: If you use a constant pressure\n" |
1459 |
> |
"\tensemble, you must set targetPressure in the BASS file.\n"); |
1460 |
> |
painCave.isFatal = 1; |
1461 |
> |
simError(); |
1462 |
> |
} |
1463 |
|
|
1464 |
< |
if( globals->haveTauBarostat() ) |
1465 |
< |
myNPTi->setTauBarostat( globals->getTauBarostat() ); |
1466 |
< |
else{ |
1467 |
< |
sprintf( painCave.errMsg, |
1468 |
< |
"SimSetup error: If you use an NPT\n" |
1469 |
< |
" ensemble, you must set tauBarostat.\n"); |
1470 |
< |
painCave.isFatal = 1; |
1471 |
< |
simError(); |
1472 |
< |
} |
1350 |
< |
break; |
1464 |
> |
if (globals->haveTauThermostat()) |
1465 |
> |
myNPTi->setTauThermostat(globals->getTauThermostat()); |
1466 |
> |
else{ |
1467 |
> |
sprintf(painCave.errMsg, |
1468 |
> |
"SimSetup error: If you use an NPT\n" |
1469 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1470 |
> |
painCave.isFatal = 1; |
1471 |
> |
simError(); |
1472 |
> |
} |
1473 |
|
|
1474 |
< |
case NPTf_ENS: |
1475 |
< |
myNPTf = new NPTf<RealIntegrator>( info, the_ff ); |
1476 |
< |
myNPTf->setTargetTemp( globals->getTargetTemp()); |
1474 |
> |
if (globals->haveTauBarostat()) |
1475 |
> |
myNPTi->setTauBarostat(globals->getTauBarostat()); |
1476 |
> |
else{ |
1477 |
> |
sprintf(painCave.errMsg, |
1478 |
> |
"SimSetup error: If you use an NPT\n" |
1479 |
> |
"\tensemble, you must set tauBarostat.\n"); |
1480 |
> |
painCave.isFatal = 1; |
1481 |
> |
simError(); |
1482 |
> |
} |
1483 |
|
|
1484 |
< |
if (globals->haveTargetPressure()) |
1485 |
< |
myNPTf->setTargetPressure(globals->getTargetPressure()); |
1358 |
< |
else { |
1359 |
< |
sprintf( painCave.errMsg, |
1360 |
< |
"SimSetup error: If you use a constant pressure\n" |
1361 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1362 |
< |
painCave.isFatal = 1; |
1363 |
< |
simError(); |
1364 |
< |
} |
1484 |
> |
info->the_integrator = myNPTi; |
1485 |
> |
break; |
1486 |
|
|
1487 |
< |
if( globals->haveTauThermostat() ) |
1488 |
< |
myNPTf->setTauThermostat( globals->getTauThermostat() ); |
1489 |
< |
else{ |
1490 |
< |
sprintf( painCave.errMsg, |
1491 |
< |
"SimSetup error: If you use an NPT\n" |
1492 |
< |
" ensemble, you must set tauThermostat.\n"); |
1493 |
< |
painCave.isFatal = 1; |
1373 |
< |
simError(); |
1374 |
< |
} |
1487 |
> |
case NPTf_ENS: |
1488 |
> |
if (globals->haveZconstraints()){ |
1489 |
> |
setupZConstraint(info[k]); |
1490 |
> |
myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1491 |
> |
} |
1492 |
> |
else |
1493 |
> |
myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff); |
1494 |
|
|
1495 |
< |
if( globals->haveTauBarostat() ) |
1377 |
< |
myNPTf->setTauBarostat( globals->getTauBarostat() ); |
1378 |
< |
else{ |
1379 |
< |
sprintf( painCave.errMsg, |
1380 |
< |
"SimSetup error: If you use an NPT\n" |
1381 |
< |
" ensemble, you must set tauBarostat.\n"); |
1382 |
< |
painCave.isFatal = 1; |
1383 |
< |
simError(); |
1384 |
< |
} |
1385 |
< |
break; |
1386 |
< |
|
1387 |
< |
case NPTim_ENS: |
1388 |
< |
myNPTim = new NPTim<RealIntegrator>( info, the_ff ); |
1389 |
< |
myNPTim->setTargetTemp( globals->getTargetTemp()); |
1495 |
> |
myNPTf->setTargetTemp(globals->getTargetTemp()); |
1496 |
|
|
1497 |
< |
if (globals->haveTargetPressure()) |
1498 |
< |
myNPTim->setTargetPressure(globals->getTargetPressure()); |
1499 |
< |
else { |
1500 |
< |
sprintf( painCave.errMsg, |
1501 |
< |
"SimSetup error: If you use a constant pressure\n" |
1502 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1503 |
< |
painCave.isFatal = 1; |
1504 |
< |
simError(); |
1505 |
< |
} |
1400 |
< |
|
1401 |
< |
if( globals->haveTauThermostat() ) |
1402 |
< |
myNPTim->setTauThermostat( globals->getTauThermostat() ); |
1403 |
< |
else{ |
1404 |
< |
sprintf( painCave.errMsg, |
1405 |
< |
"SimSetup error: If you use an NPT\n" |
1406 |
< |
" ensemble, you must set tauThermostat.\n"); |
1407 |
< |
painCave.isFatal = 1; |
1408 |
< |
simError(); |
1409 |
< |
} |
1497 |
> |
if (globals->haveTargetPressure()) |
1498 |
> |
myNPTf->setTargetPressure(globals->getTargetPressure()); |
1499 |
> |
else{ |
1500 |
> |
sprintf(painCave.errMsg, |
1501 |
> |
"SimSetup error: If you use a constant pressure\n" |
1502 |
> |
"\tensemble, you must set targetPressure in the BASS file.\n"); |
1503 |
> |
painCave.isFatal = 1; |
1504 |
> |
simError(); |
1505 |
> |
} |
1506 |
|
|
1507 |
< |
if( globals->haveTauBarostat() ) |
1508 |
< |
myNPTim->setTauBarostat( globals->getTauBarostat() ); |
1413 |
< |
else{ |
1414 |
< |
sprintf( painCave.errMsg, |
1415 |
< |
"SimSetup error: If you use an NPT\n" |
1416 |
< |
" ensemble, you must set tauBarostat.\n"); |
1417 |
< |
painCave.isFatal = 1; |
1418 |
< |
simError(); |
1419 |
< |
} |
1420 |
< |
break; |
1507 |
> |
if (globals->haveTauThermostat()) |
1508 |
> |
myNPTf->setTauThermostat(globals->getTauThermostat()); |
1509 |
|
|
1510 |
< |
case NPTfm_ENS: |
1511 |
< |
myNPTfm = new NPTfm<RealIntegrator>( info, the_ff ); |
1512 |
< |
myNPTfm->setTargetTemp( globals->getTargetTemp()); |
1510 |
> |
else{ |
1511 |
> |
sprintf(painCave.errMsg, |
1512 |
> |
"SimSetup error: If you use an NPT\n" |
1513 |
> |
"\tensemble, you must set tauThermostat.\n"); |
1514 |
> |
painCave.isFatal = 1; |
1515 |
> |
simError(); |
1516 |
> |
} |
1517 |
|
|
1518 |
< |
if (globals->haveTargetPressure()) |
1519 |
< |
myNPTfm->setTargetPressure(globals->getTargetPressure()); |
1428 |
< |
else { |
1429 |
< |
sprintf( painCave.errMsg, |
1430 |
< |
"SimSetup error: If you use a constant pressure\n" |
1431 |
< |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1432 |
< |
painCave.isFatal = 1; |
1433 |
< |
simError(); |
1434 |
< |
} |
1435 |
< |
|
1436 |
< |
if( globals->haveTauThermostat() ) |
1437 |
< |
myNPTfm->setTauThermostat( globals->getTauThermostat() ); |
1438 |
< |
else{ |
1439 |
< |
sprintf( painCave.errMsg, |
1440 |
< |
"SimSetup error: If you use an NPT\n" |
1441 |
< |
" ensemble, you must set tauThermostat.\n"); |
1442 |
< |
painCave.isFatal = 1; |
1443 |
< |
simError(); |
1444 |
< |
} |
1518 |
> |
if (globals->haveTauBarostat()) |
1519 |
> |
myNPTf->setTauBarostat(globals->getTauBarostat()); |
1520 |
|
|
1521 |
< |
if( globals->haveTauBarostat() ) |
1522 |
< |
myNPTfm->setTauBarostat( globals->getTauBarostat() ); |
1523 |
< |
else{ |
1524 |
< |
sprintf( painCave.errMsg, |
1525 |
< |
"SimSetup error: If you use an NPT\n" |
1526 |
< |
" ensemble, you must set tauBarostat.\n"); |
1527 |
< |
painCave.isFatal = 1; |
1453 |
< |
simError(); |
1454 |
< |
} |
1455 |
< |
break; |
1521 |
> |
else{ |
1522 |
> |
sprintf(painCave.errMsg, |
1523 |
> |
"SimSetup error: If you use an NPT\n" |
1524 |
> |
"\tensemble, you must set tauBarostat.\n"); |
1525 |
> |
painCave.isFatal = 1; |
1526 |
> |
simError(); |
1527 |
> |
} |
1528 |
|
|
1529 |
< |
default: |
1530 |
< |
sprintf( painCave.errMsg, |
1459 |
< |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1460 |
< |
painCave.isFatal = 1; |
1461 |
< |
simError(); |
1462 |
< |
} |
1529 |
> |
info->the_integrator = myNPTf; |
1530 |
> |
break; |
1531 |
|
|
1532 |
+ |
case NPTxyz_ENS: |
1533 |
+ |
if (globals->haveZconstraints()){ |
1534 |
+ |
setupZConstraint(info[k]); |
1535 |
+ |
myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1536 |
+ |
} |
1537 |
+ |
else |
1538 |
+ |
myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff); |
1539 |
+ |
|
1540 |
+ |
myNPTxyz->setTargetTemp(globals->getTargetTemp()); |
1541 |
+ |
|
1542 |
+ |
if (globals->haveTargetPressure()) |
1543 |
+ |
myNPTxyz->setTargetPressure(globals->getTargetPressure()); |
1544 |
+ |
else{ |
1545 |
+ |
sprintf(painCave.errMsg, |
1546 |
+ |
"SimSetup error: If you use a constant pressure\n" |
1547 |
+ |
"\tensemble, you must set targetPressure in the BASS file.\n"); |
1548 |
+ |
painCave.isFatal = 1; |
1549 |
+ |
simError(); |
1550 |
+ |
} |
1551 |
+ |
|
1552 |
+ |
if (globals->haveTauThermostat()) |
1553 |
+ |
myNPTxyz->setTauThermostat(globals->getTauThermostat()); |
1554 |
+ |
else{ |
1555 |
+ |
sprintf(painCave.errMsg, |
1556 |
+ |
"SimSetup error: If you use an NPT\n" |
1557 |
+ |
"\tensemble, you must set tauThermostat.\n"); |
1558 |
+ |
painCave.isFatal = 1; |
1559 |
+ |
simError(); |
1560 |
+ |
} |
1561 |
+ |
|
1562 |
+ |
if (globals->haveTauBarostat()) |
1563 |
+ |
myNPTxyz->setTauBarostat(globals->getTauBarostat()); |
1564 |
+ |
else{ |
1565 |
+ |
sprintf(painCave.errMsg, |
1566 |
+ |
"SimSetup error: If you use an NPT\n" |
1567 |
+ |
"\tensemble, you must set tauBarostat.\n"); |
1568 |
+ |
painCave.isFatal = 1; |
1569 |
+ |
simError(); |
1570 |
+ |
} |
1571 |
+ |
|
1572 |
+ |
info->the_integrator = myNPTxyz; |
1573 |
+ |
break; |
1574 |
+ |
|
1575 |
+ |
default: |
1576 |
+ |
sprintf(painCave.errMsg, |
1577 |
+ |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1578 |
+ |
painCave.isFatal = 1; |
1579 |
+ |
simError(); |
1580 |
+ |
} |
1581 |
+ |
} |
1582 |
|
} |
1583 |
|
|
1584 |
< |
void SimSetup::initFortran( void ){ |
1584 |
> |
void SimSetup::initFortran(void){ |
1585 |
> |
info[0].refreshSim(); |
1586 |
|
|
1587 |
< |
info->refreshSim(); |
1588 |
< |
|
1470 |
< |
if( !strcmp( info->mixingRule, "standard") ){ |
1471 |
< |
the_ff->initForceField( LB_MIXING_RULE ); |
1587 |
> |
if (!strcmp(info[0].mixingRule, "standard")){ |
1588 |
> |
the_ff->initForceField(LB_MIXING_RULE); |
1589 |
|
} |
1590 |
< |
else if( !strcmp( info->mixingRule, "explicit") ){ |
1591 |
< |
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
1590 |
> |
else if (!strcmp(info[0].mixingRule, "explicit")){ |
1591 |
> |
the_ff->initForceField(EXPLICIT_MIXING_RULE); |
1592 |
|
} |
1593 |
|
else{ |
1594 |
< |
sprintf( painCave.errMsg, |
1595 |
< |
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1479 |
< |
info->mixingRule ); |
1594 |
> |
sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1595 |
> |
info[0].mixingRule); |
1596 |
|
painCave.isFatal = 1; |
1597 |
|
simError(); |
1598 |
|
} |
1599 |
|
|
1600 |
|
|
1601 |
|
#ifdef IS_MPI |
1602 |
< |
strcpy( checkPointMsg, |
1487 |
< |
"Successfully intialized the mixingRule for Fortran." ); |
1602 |
> |
strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); |
1603 |
|
MPIcheckPoint(); |
1604 |
|
#endif // is_mpi |
1605 |
+ |
} |
1606 |
|
|
1607 |
+ |
void SimSetup::setupZConstraint(SimInfo& theInfo){ |
1608 |
+ |
int nZConstraints; |
1609 |
+ |
ZconStamp** zconStamp; |
1610 |
+ |
|
1611 |
+ |
if (globals->haveZconstraintTime()){ |
1612 |
+ |
//add sample time of z-constraint into SimInfo's property list |
1613 |
+ |
DoubleData* zconsTimeProp = new DoubleData(); |
1614 |
+ |
zconsTimeProp->setID(ZCONSTIME_ID); |
1615 |
+ |
zconsTimeProp->setData(globals->getZconsTime()); |
1616 |
+ |
theInfo.addProperty(zconsTimeProp); |
1617 |
+ |
} |
1618 |
+ |
else{ |
1619 |
+ |
sprintf(painCave.errMsg, |
1620 |
+ |
"ZConstraint error: If you use a ZConstraint,\n" |
1621 |
+ |
"\tyou must set zconsTime.\n"); |
1622 |
+ |
painCave.isFatal = 1; |
1623 |
+ |
simError(); |
1624 |
+ |
} |
1625 |
+ |
|
1626 |
+ |
//push zconsTol into siminfo, if user does not specify |
1627 |
+ |
//value for zconsTol, a default value will be used |
1628 |
+ |
DoubleData* zconsTol = new DoubleData(); |
1629 |
+ |
zconsTol->setID(ZCONSTOL_ID); |
1630 |
+ |
if (globals->haveZconsTol()){ |
1631 |
+ |
zconsTol->setData(globals->getZconsTol()); |
1632 |
+ |
} |
1633 |
+ |
else{ |
1634 |
+ |
double defaultZConsTol = 0.01; |
1635 |
+ |
sprintf(painCave.errMsg, |
1636 |
+ |
"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n" |
1637 |
+ |
"\tOOPSE will use a default value of %f.\n" |
1638 |
+ |
"\tTo set the tolerance, use the zconsTol variable.\n", |
1639 |
+ |
defaultZConsTol); |
1640 |
+ |
painCave.isFatal = 0; |
1641 |
+ |
simError(); |
1642 |
+ |
|
1643 |
+ |
zconsTol->setData(defaultZConsTol); |
1644 |
+ |
} |
1645 |
+ |
theInfo.addProperty(zconsTol); |
1646 |
+ |
|
1647 |
+ |
//set Force Subtraction Policy |
1648 |
+ |
StringData* zconsForcePolicy = new StringData(); |
1649 |
+ |
zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); |
1650 |
+ |
|
1651 |
+ |
if (globals->haveZconsForcePolicy()){ |
1652 |
+ |
zconsForcePolicy->setData(globals->getZconsForcePolicy()); |
1653 |
+ |
} |
1654 |
+ |
else{ |
1655 |
+ |
sprintf(painCave.errMsg, |
1656 |
+ |
"ZConstraint Warning: No force subtraction policy was set.\n" |
1657 |
+ |
"\tOOPSE will use PolicyByMass.\n" |
1658 |
+ |
"\tTo set the policy, use the zconsForcePolicy variable.\n"); |
1659 |
+ |
painCave.isFatal = 0; |
1660 |
+ |
simError(); |
1661 |
+ |
zconsForcePolicy->setData("BYMASS"); |
1662 |
+ |
} |
1663 |
+ |
|
1664 |
+ |
theInfo.addProperty(zconsForcePolicy); |
1665 |
+ |
|
1666 |
+ |
//Determine the name of ouput file and add it into SimInfo's property list |
1667 |
+ |
//Be careful, do not use inFileName, since it is a pointer which |
1668 |
+ |
//point to a string at master node, and slave nodes do not contain that string |
1669 |
+ |
|
1670 |
+ |
string zconsOutput(theInfo.finalName); |
1671 |
+ |
|
1672 |
+ |
zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1673 |
+ |
|
1674 |
+ |
StringData* zconsFilename = new StringData(); |
1675 |
+ |
zconsFilename->setID(ZCONSFILENAME_ID); |
1676 |
+ |
zconsFilename->setData(zconsOutput); |
1677 |
+ |
|
1678 |
+ |
theInfo.addProperty(zconsFilename); |
1679 |
+ |
|
1680 |
+ |
//setup index, pos and other parameters of z-constraint molecules |
1681 |
+ |
nZConstraints = globals->getNzConstraints(); |
1682 |
+ |
theInfo.nZconstraints = nZConstraints; |
1683 |
+ |
|
1684 |
+ |
zconStamp = globals->getZconStamp(); |
1685 |
+ |
ZConsParaItem tempParaItem; |
1686 |
+ |
|
1687 |
+ |
ZConsParaData* zconsParaData = new ZConsParaData(); |
1688 |
+ |
zconsParaData->setID(ZCONSPARADATA_ID); |
1689 |
+ |
|
1690 |
+ |
for (int i = 0; i < nZConstraints; i++){ |
1691 |
+ |
tempParaItem.havingZPos = zconStamp[i]->haveZpos(); |
1692 |
+ |
tempParaItem.zPos = zconStamp[i]->getZpos(); |
1693 |
+ |
tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); |
1694 |
+ |
tempParaItem.kRatio = zconStamp[i]->getKratio(); |
1695 |
+ |
|
1696 |
+ |
zconsParaData->addItem(tempParaItem); |
1697 |
+ |
} |
1698 |
+ |
|
1699 |
+ |
//check the uniqueness of index |
1700 |
+ |
if(!zconsParaData->isIndexUnique()){ |
1701 |
+ |
sprintf(painCave.errMsg, |
1702 |
+ |
"ZConstraint Error: molIndex is not unique!\n"); |
1703 |
+ |
painCave.isFatal = 1; |
1704 |
+ |
simError(); |
1705 |
+ |
} |
1706 |
+ |
|
1707 |
+ |
//sort the parameters by index of molecules |
1708 |
+ |
zconsParaData->sortByIndex(); |
1709 |
+ |
|
1710 |
+ |
//push data into siminfo, therefore, we can retrieve later |
1711 |
+ |
theInfo.addProperty(zconsParaData); |
1712 |
|
} |
1713 |
+ |
|
1714 |
+ |
void SimSetup::makeMinimizer(){ |
1715 |
+ |
|
1716 |
+ |
OOPSEMinimizerBase* myOOPSEMinimizerBase; |
1717 |
+ |
ObjFunctor1 * objFunc; |
1718 |
+ |
OutputFunctor* outputFunc; |
1719 |
+ |
ConcreteNLModel1* nlp; |
1720 |
+ |
MinimizerParameterSet* param; |
1721 |
+ |
ConjugateMinimizerBase* minimizer; |
1722 |
+ |
int dim; |
1723 |
+ |
|
1724 |
+ |
for (int i = 0; i < nInfo; i++){ |
1725 |
+ |
//creat |
1726 |
+ |
myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff); |
1727 |
+ |
|
1728 |
+ |
//creat the object functor; |
1729 |
+ |
objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase> |
1730 |
+ |
(myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient); |
1731 |
+ |
|
1732 |
+ |
//creat output functor; |
1733 |
+ |
outputFunc = new ClassMemOutputFunctor<OOPSEMinimizerBase> |
1734 |
+ |
(myOOPSEMinimizerBase, &OOPSEMinimizerBase::output); |
1735 |
+ |
|
1736 |
+ |
//creat nonlinear model |
1737 |
+ |
dim = myOOPSEMinimizerBase->getDim(); |
1738 |
+ |
nlp = new ConcreteNLModel1(dim, objFunc); |
1739 |
+ |
|
1740 |
+ |
//prepare parameter set for minimizer |
1741 |
+ |
param = new MinimizerParameterSet(); |
1742 |
+ |
param->setDefaultParameter(); |
1743 |
+ |
|
1744 |
+ |
if (globals->haveMinimizer()){ |
1745 |
+ |
param->setFTol(globals->getMinFTol()); |
1746 |
+ |
} |
1747 |
+ |
|
1748 |
+ |
if (globals->haveMinGTol()){ |
1749 |
+ |
param->setGTol(globals->getMinGTol()); |
1750 |
+ |
} |
1751 |
+ |
|
1752 |
+ |
if (globals->haveMinMaxIter()){ |
1753 |
+ |
param->setMaxIteration(globals->getMinMaxIter()); |
1754 |
+ |
} |
1755 |
+ |
|
1756 |
+ |
if (globals->haveMinWriteFrq()){ |
1757 |
+ |
param->setMaxIteration(globals->getMinMaxIter()); |
1758 |
+ |
} |
1759 |
+ |
|
1760 |
+ |
if (globals->haveMinWriteFrq()){ |
1761 |
+ |
param->setWriteFrq(globals->getMinWriteFrq()); |
1762 |
+ |
} |
1763 |
+ |
|
1764 |
+ |
if (globals->haveMinResetFrq()){ |
1765 |
+ |
param->setResetFrq(globals->getMinResetFrq()); |
1766 |
+ |
} |
1767 |
+ |
|
1768 |
+ |
if (globals->haveMinLSMaxIter()){ |
1769 |
+ |
param->setLineSearchMaxIteration(globals->getMinLSMaxIter()); |
1770 |
+ |
} |
1771 |
+ |
|
1772 |
+ |
if (globals->haveMinLSTol()){ |
1773 |
+ |
param->setLineSearchTol(globals->getMinLSTol()); |
1774 |
+ |
} |
1775 |
+ |
|
1776 |
+ |
//creat the minimizer |
1777 |
+ |
minimizer = new PRCGMinimizer(nlp, param); |
1778 |
+ |
minimizer->setLineSearchStrategy(nlp, GoldenSection); |
1779 |
+ |
minimizer->setOutputFunctor(outputFunc); |
1780 |
+ |
|
1781 |
+ |
//store the minimizer into simInfo |
1782 |
+ |
info[i].the_minimizer = minimizer; |
1783 |
+ |
info[i].has_minimizer = true; |
1784 |
+ |
} |
1785 |
+ |
|
1786 |
+ |
} |