# | Line 1 | Line 1 | |
---|---|---|
1 | #include <algorithm> | |
2 | < | #include <cstdlib> |
2 | > | #include <stdlib.h> |
3 | #include <iostream> | |
4 | < | #include <cmath> |
4 | > | #include <math.h> |
5 | #include <string> | |
6 | < | |
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 "RigidBody.hpp" |
13 | + | //#include "ConjugateMinimizer.hpp" |
14 | + | #include "OOPSEMinimizer.hpp" |
15 | ||
16 | #ifdef IS_MPI | |
17 | #include "mpiBASS.h" | |
# | Line 21 | Line 24 | |
24 | #define NVT_ENS 1 | |
25 | #define NPTi_ENS 2 | |
26 | #define NPTf_ENS 3 | |
27 | < | #define NPTim_ENS 4 |
25 | < | #define NPTfm_ENS 5 |
27 | > | #define NPTxyz_ENS 4 |
28 | ||
27 | – | #define FF_DUFF 0 |
28 | – | #define FF_LJ 1 |
29 | – | #define FF_EAM 2 |
29 | ||
30 | + | #define FF_DUFF 0 |
31 | + | #define FF_LJ 1 |
32 | + | #define FF_EAM 2 |
33 | + | #define FF_H2O 3 |
34 | + | |
35 | using namespace std; | |
36 | ||
37 | + | /** |
38 | + | * Check whether dividend is divisble by divisor or not |
39 | + | */ |
40 | + | bool isDivisible(double dividend, double divisor){ |
41 | + | double tolerance = 0.000001; |
42 | + | double quotient; |
43 | + | double diff; |
44 | + | int intQuotient; |
45 | + | |
46 | + | quotient = dividend / divisor; |
47 | + | |
48 | + | if (quotient < 0) |
49 | + | quotient = -quotient; |
50 | + | |
51 | + | intQuotient = int (quotient + tolerance); |
52 | + | |
53 | + | diff = fabs(fabs(dividend) - intQuotient * fabs(divisor)); |
54 | + | |
55 | + | if (diff <= tolerance) |
56 | + | return true; |
57 | + | else |
58 | + | return false; |
59 | + | } |
60 | + | |
61 | SimSetup::SimSetup(){ | |
62 | ||
63 | + | initSuspend = false; |
64 | isInfoArray = 0; | |
65 | nInfo = 1; | |
66 | < | |
66 | > | |
67 | stamps = new MakeStamps(); | |
68 | globals = new Globals(); | |
69 | < | |
70 | < | |
69 | > | |
70 | > | |
71 | #ifdef IS_MPI | |
72 | < | strcpy( checkPointMsg, "SimSetup creation successful" ); |
72 | > | strcpy(checkPointMsg, "SimSetup creation successful"); |
73 | MPIcheckPoint(); | |
74 | #endif // IS_MPI | |
75 | } | |
# | Line 50 | Line 79 | SimSetup::~SimSetup(){ | |
79 | delete globals; | |
80 | } | |
81 | ||
82 | < | void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) { |
83 | < | info = the_info; |
84 | < | nInfo = theNinfo; |
85 | < | isInfoArray = 1; |
82 | > | void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){ |
83 | > | info = the_info; |
84 | > | nInfo = theNinfo; |
85 | > | isInfoArray = 1; |
86 | > | initSuspend = true; |
87 | } | |
88 | ||
89 | ||
90 | < | void SimSetup::parseFile( char* fileName ){ |
61 | < | |
90 | > | void SimSetup::parseFile(char* fileName){ |
91 | #ifdef IS_MPI | |
92 | < | if( worldRank == 0 ){ |
92 | > | if (worldRank == 0){ |
93 | #endif // is_mpi | |
94 | < | |
94 | > | |
95 | inFileName = fileName; | |
96 | < | set_interface_stamps( stamps, globals ); |
97 | < | |
96 | > | set_interface_stamps(stamps, globals); |
97 | > | |
98 | #ifdef IS_MPI | |
99 | mpiEventInit(); | |
100 | #endif | |
101 | ||
102 | < | yacc_BASS( fileName ); |
102 | > | yacc_BASS(fileName); |
103 | ||
104 | #ifdef IS_MPI | |
105 | throwMPIEvent(NULL); | |
106 | } | |
107 | < | else receiveParse(); |
107 | > | else{ |
108 | > | receiveParse(); |
109 | > | } |
110 | #endif | |
111 | ||
112 | } | |
113 | ||
114 | #ifdef IS_MPI | |
115 | void SimSetup::receiveParse(void){ | |
116 | < | |
117 | < | set_interface_stamps( stamps, globals ); |
118 | < | mpiEventInit(); |
119 | < | MPIcheckPoint(); |
89 | < | mpiEventLoop(); |
90 | < | |
116 | > | set_interface_stamps(stamps, globals); |
117 | > | mpiEventInit(); |
118 | > | MPIcheckPoint(); |
119 | > | mpiEventLoop(); |
120 | } | |
121 | ||
122 | #endif // is_mpi | |
123 | ||
124 | void SimSetup::createSim(void){ | |
125 | ||
97 | – | int i, j, k, globalAtomIndex; |
98 | – | |
126 | // gather all of the information from the Bass file | |
127 | ||
101 | – | std::cerr << "gathering info\n"; |
102 | – | |
128 | gatherInfo(); | |
129 | ||
130 | // creation of complex system objects | |
131 | ||
107 | – | std::cerr << "creating system objects\n"; |
108 | – | |
132 | sysObjectsCreation(); | |
133 | ||
134 | // check on the post processing info | |
112 | – | |
113 | – | std::cerr << "performing final info check.\n"; |
135 | ||
136 | finalInfoCheck(); | |
137 | ||
138 | // initialize the system coordinates | |
139 | ||
140 | < | std::cerr << "about to init coords\n"; |
140 | > | if ( !initSuspend ){ |
141 | > | initSystemCoords(); |
142 | ||
143 | < | if( !isInfoArray ) initSystemCoords(); |
143 | > | if( !(globals->getUseInitTime()) ) |
144 | > | info[0].currentTime = 0.0; |
145 | > | } |
146 | ||
147 | // make the output filenames | |
148 | ||
149 | makeOutNames(); | |
126 | – | |
127 | – | // make the integrator |
150 | ||
129 | – | makeIntegrator(); |
130 | – | |
151 | #ifdef IS_MPI | |
152 | mpiSim->mpiRefresh(); | |
153 | #endif | |
# | Line 136 | Line 156 | void SimSetup::createSim(void){ | |
156 | ||
157 | initFortran(); | |
158 | ||
159 | + | if (globals->haveMinimizer()) |
160 | + | // make minimizer |
161 | + | makeMinimizer(); |
162 | + | else |
163 | + | // make the integrator |
164 | + | makeIntegrator(); |
165 | ||
140 | – | |
166 | } | |
167 | ||
168 | ||
169 | < | void SimSetup::makeMolecules( void ){ |
170 | < | |
171 | < | int k,l; |
172 | < | int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
169 | > | void SimSetup::makeMolecules(void){ |
170 | > | int i, j, k; |
171 | > | int exI, exJ, exK, exL, slI, slJ; |
172 | > | int tempI, tempJ, tempK, tempL; |
173 | > | int molI; |
174 | > | int stampID, atomOffset, rbOffset; |
175 | molInit molInfo; | |
176 | DirectionalAtom* dAtom; | |
177 | + | RigidBody* myRB; |
178 | + | StuntDouble* mySD; |
179 | LinkedAssign* extras; | |
180 | LinkedAssign* current_extra; | |
181 | AtomStamp* currentAtom; | |
182 | BondStamp* currentBond; | |
183 | BendStamp* currentBend; | |
184 | TorsionStamp* currentTorsion; | |
185 | + | RigidBodyStamp* currentRigidBody; |
186 | ||
187 | bond_pair* theBonds; | |
188 | bend_set* theBends; | |
189 | torsion_set* theTorsions; | |
190 | ||
191 | < | |
191 | > | set<int> skipList; |
192 | > | |
193 | > | double phi, theta, psi; |
194 | > | char* molName; |
195 | > | char rbName[100]; |
196 | > | |
197 | //init the forceField paramters | |
198 | ||
199 | the_ff->readParams(); | |
200 | ||
166 | – | |
201 | // init the atoms | |
202 | ||
203 | < | double ux, uy, uz, u, uSqr; |
170 | < | |
171 | < | for(k=0; k<nInfo; k++){ |
172 | < | |
173 | < | the_ff->setSimInfo( &(info[k]) ); |
203 | > | int nMembers, nNew, rb1, rb2; |
204 | ||
205 | + | for (k = 0; k < nInfo; k++){ |
206 | + | the_ff->setSimInfo(&(info[k])); |
207 | + | |
208 | atomOffset = 0; | |
209 | < | excludeOffset = 0; |
210 | < | for(i=0; i<info[k].n_mol; i++){ |
178 | < | |
209 | > | |
210 | > | for (i = 0; i < info[k].n_mol; i++){ |
211 | stampID = info[k].molecules[i].getStampID(); | |
212 | + | molName = comp_stamps[stampID]->getID(); |
213 | ||
214 | < | molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
215 | < | molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
216 | < | molInfo.nBends = comp_stamps[stampID]->getNBends(); |
214 | > | molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
215 | > | molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
216 | > | molInfo.nBends = comp_stamps[stampID]->getNBends(); |
217 | molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); | |
218 | < | molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; |
218 | > | molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies(); |
219 | ||
220 | molInfo.myAtoms = &(info[k].atoms[atomOffset]); | |
188 | – | molInfo.myExcludes = &(info[k].excludes[excludeOffset]); |
189 | – | molInfo.myBonds = new Bond*[molInfo.nBonds]; |
190 | – | molInfo.myBends = new Bend*[molInfo.nBends]; |
191 | – | molInfo.myTorsions = new Torsion*[molInfo.nTorsions]; |
221 | ||
222 | + | if (molInfo.nBonds > 0) |
223 | + | molInfo.myBonds = new (Bond *) [molInfo.nBonds]; |
224 | + | else |
225 | + | molInfo.myBonds = NULL; |
226 | + | |
227 | + | if (molInfo.nBends > 0) |
228 | + | molInfo.myBends = new (Bend *) [molInfo.nBends]; |
229 | + | else |
230 | + | molInfo.myBends = NULL; |
231 | + | |
232 | + | if (molInfo.nTorsions > 0) |
233 | + | molInfo.myTorsions = new (Torsion *) [molInfo.nTorsions]; |
234 | + | else |
235 | + | molInfo.myTorsions = NULL; |
236 | + | |
237 | theBonds = new bond_pair[molInfo.nBonds]; | |
238 | theBends = new bend_set[molInfo.nBends]; | |
239 | theTorsions = new torsion_set[molInfo.nTorsions]; | |
240 | < | |
240 | > | |
241 | // make the Atoms | |
242 | < | |
243 | < | for(j=0; j<molInfo.nAtoms; j++){ |
244 | < | |
245 | < | currentAtom = comp_stamps[stampID]->getAtom( j ); |
246 | < | if( currentAtom->haveOrientation() ){ |
247 | < | |
248 | < | dAtom = new DirectionalAtom( (j + atomOffset), |
249 | < | info[k].getConfiguration() ); |
250 | < | info[k].n_oriented++; |
251 | < | molInfo.myAtoms[j] = dAtom; |
252 | < | |
253 | < | ux = currentAtom->getOrntX(); |
254 | < | uy = currentAtom->getOrntY(); |
255 | < | uz = currentAtom->getOrntZ(); |
256 | < | |
257 | < | uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
258 | < | |
259 | < | u = sqrt( uSqr ); |
260 | < | ux = ux / u; |
261 | < | uy = uy / u; |
262 | < | uz = uz / u; |
263 | < | |
264 | < | dAtom->setSUx( ux ); |
265 | < | dAtom->setSUy( uy ); |
266 | < | dAtom->setSUz( uz ); |
267 | < | } |
268 | < | else{ |
269 | < | molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset), |
226 | < | info[k].getConfiguration() ); |
227 | < | } |
228 | < | molInfo.myAtoms[j]->setType( currentAtom->getType() ); |
229 | < | |
242 | > | |
243 | > | for (j = 0; j < molInfo.nAtoms; j++){ |
244 | > | currentAtom = comp_stamps[stampID]->getAtom(j); |
245 | > | |
246 | > | if (currentAtom->haveOrientation()){ |
247 | > | dAtom = new DirectionalAtom((j + atomOffset), |
248 | > | info[k].getConfiguration()); |
249 | > | info[k].n_oriented++; |
250 | > | molInfo.myAtoms[j] = dAtom; |
251 | > | |
252 | > | // Directional Atoms have standard unit vectors which are oriented |
253 | > | // in space using the three Euler angles. We assume the standard |
254 | > | // unit vector was originally along the z axis below. |
255 | > | |
256 | > | phi = currentAtom->getEulerPhi() * M_PI / 180.0; |
257 | > | theta = currentAtom->getEulerTheta() * M_PI / 180.0; |
258 | > | psi = currentAtom->getEulerPsi()* M_PI / 180.0; |
259 | > | |
260 | > | dAtom->setUnitFrameFromEuler(phi, theta, psi); |
261 | > | |
262 | > | } |
263 | > | else{ |
264 | > | |
265 | > | molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration()); |
266 | > | |
267 | > | } |
268 | > | |
269 | > | molInfo.myAtoms[j]->setType(currentAtom->getType()); |
270 | #ifdef IS_MPI | |
271 | < | |
272 | < | molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
273 | < | |
271 | > | |
272 | > | molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]); |
273 | > | |
274 | #endif // is_mpi | |
275 | } | |
276 | < | |
277 | < | // make the bonds |
278 | < | for(j=0; j<molInfo.nBonds; j++){ |
279 | < | |
280 | < | currentBond = comp_stamps[stampID]->getBond( j ); |
281 | < | theBonds[j].a = currentBond->getA() + atomOffset; |
282 | < | theBonds[j].b = currentBond->getB() + atomOffset; |
283 | < | |
284 | < | exI = theBonds[j].a; |
285 | < | exJ = theBonds[j].b; |
286 | < | |
287 | < | // exclude_I must always be the smaller of the pair |
288 | < | if( exI > exJ ){ |
289 | < | tempEx = exI; |
290 | < | exI = exJ; |
291 | < | exJ = tempEx; |
292 | < | } |
293 | < | #ifdef IS_MPI |
294 | < | tempEx = exI; |
295 | < | exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
296 | < | tempEx = exJ; |
257 | < | exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
258 | < | |
259 | < | info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
260 | < | #else // isn't MPI |
261 | < | |
262 | < | info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
263 | < | #endif //is_mpi |
264 | < | } |
265 | < | excludeOffset += molInfo.nBonds; |
266 | < | |
276 | > | |
277 | > | // make the bonds |
278 | > | for (j = 0; j < molInfo.nBonds; j++){ |
279 | > | currentBond = comp_stamps[stampID]->getBond(j); |
280 | > | theBonds[j].a = currentBond->getA() + atomOffset; |
281 | > | theBonds[j].b = currentBond->getB() + atomOffset; |
282 | > | |
283 | > | tempI = theBonds[j].a; |
284 | > | tempJ = theBonds[j].b; |
285 | > | |
286 | > | #ifdef IS_MPI |
287 | > | exI = info[k].atoms[tempI]->getGlobalIndex() + 1; |
288 | > | exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1; |
289 | > | #else |
290 | > | exI = tempI + 1; |
291 | > | exJ = tempJ + 1; |
292 | > | #endif |
293 | > | |
294 | > | info[k].excludes->addPair(exI, exJ); |
295 | > | } |
296 | > | |
297 | //make the bends | |
298 | < | for(j=0; j<molInfo.nBends; j++){ |
299 | < | |
300 | < | currentBend = comp_stamps[stampID]->getBend( j ); |
301 | < | theBends[j].a = currentBend->getA() + atomOffset; |
302 | < | theBends[j].b = currentBend->getB() + atomOffset; |
303 | < | theBends[j].c = currentBend->getC() + atomOffset; |
304 | < | |
305 | < | if( currentBend->haveExtras() ){ |
306 | < | |
307 | < | extras = currentBend->getExtras(); |
308 | < | current_extra = extras; |
309 | < | |
310 | < | while( current_extra != NULL ){ |
311 | < | if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
312 | < | |
313 | < | switch( current_extra->getType() ){ |
314 | < | |
315 | < | case 0: |
316 | < | theBends[j].ghost = |
317 | < | current_extra->getInt() + atomOffset; |
318 | < | theBends[j].isGhost = 1; |
319 | < | break; |
320 | < | |
321 | < | case 1: |
322 | < | theBends[j].ghost = |
323 | < | (int)current_extra->getDouble() + atomOffset; |
324 | < | theBends[j].isGhost = 1; |
325 | < | break; |
326 | < | |
327 | < | default: |
328 | < | sprintf( painCave.errMsg, |
329 | < | "SimSetup Error: ghostVectorSource was neither a " |
330 | < | "double nor an int.\n" |
331 | < | "-->Bend[%d] in %s\n", |
332 | < | j, comp_stamps[stampID]->getID() ); |
333 | < | painCave.isFatal = 1; |
334 | < | simError(); |
335 | < | } |
336 | < | } |
337 | < | |
338 | < | else{ |
339 | < | |
340 | < | sprintf( painCave.errMsg, |
341 | < | "SimSetup Error: unhandled bend assignment:\n" |
342 | < | " -->%s in Bend[%d] in %s\n", |
343 | < | current_extra->getlhs(), |
344 | < | j, comp_stamps[stampID]->getID() ); |
345 | < | painCave.isFatal = 1; |
346 | < | simError(); |
347 | < | } |
348 | < | |
349 | < | current_extra = current_extra->getNext(); |
320 | < | } |
321 | < | } |
322 | < | |
323 | < | if( !theBends[j].isGhost ){ |
324 | < | |
325 | < | exI = theBends[j].a; |
326 | < | exJ = theBends[j].c; |
327 | < | } |
328 | < | else{ |
329 | < | |
330 | < | exI = theBends[j].a; |
331 | < | exJ = theBends[j].b; |
332 | < | } |
333 | < | |
334 | < | // exclude_I must always be the smaller of the pair |
335 | < | if( exI > exJ ){ |
336 | < | tempEx = exI; |
337 | < | exI = exJ; |
338 | < | exJ = tempEx; |
339 | < | } |
298 | > | for (j = 0; j < molInfo.nBends; j++){ |
299 | > | currentBend = comp_stamps[stampID]->getBend(j); |
300 | > | theBends[j].a = currentBend->getA() + atomOffset; |
301 | > | theBends[j].b = currentBend->getB() + atomOffset; |
302 | > | theBends[j].c = currentBend->getC() + atomOffset; |
303 | > | |
304 | > | if (currentBend->haveExtras()){ |
305 | > | extras = currentBend->getExtras(); |
306 | > | current_extra = extras; |
307 | > | |
308 | > | while (current_extra != NULL){ |
309 | > | if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){ |
310 | > | switch (current_extra->getType()){ |
311 | > | case 0: |
312 | > | theBends[j].ghost = current_extra->getInt() + atomOffset; |
313 | > | theBends[j].isGhost = 1; |
314 | > | break; |
315 | > | |
316 | > | case 1: |
317 | > | theBends[j].ghost = (int) current_extra->getDouble() + |
318 | > | atomOffset; |
319 | > | theBends[j].isGhost = 1; |
320 | > | break; |
321 | > | |
322 | > | default: |
323 | > | sprintf(painCave.errMsg, |
324 | > | "SimSetup Error: ghostVectorSource was neither a " |
325 | > | "double nor an int.\n" |
326 | > | "-->Bend[%d] in %s\n", |
327 | > | j, comp_stamps[stampID]->getID()); |
328 | > | painCave.isFatal = 1; |
329 | > | simError(); |
330 | > | } |
331 | > | } |
332 | > | else{ |
333 | > | sprintf(painCave.errMsg, |
334 | > | "SimSetup Error: unhandled bend assignment:\n" |
335 | > | " -->%s in Bend[%d] in %s\n", |
336 | > | current_extra->getlhs(), j, comp_stamps[stampID]->getID()); |
337 | > | painCave.isFatal = 1; |
338 | > | simError(); |
339 | > | } |
340 | > | |
341 | > | current_extra = current_extra->getNext(); |
342 | > | } |
343 | > | } |
344 | > | |
345 | > | if (theBends[j].isGhost) { |
346 | > | |
347 | > | tempI = theBends[j].a; |
348 | > | tempJ = theBends[j].b; |
349 | > | |
350 | #ifdef IS_MPI | |
351 | < | tempEx = exI; |
352 | < | exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
353 | < | tempEx = exJ; |
354 | < | exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
355 | < | |
356 | < | info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
357 | < | #else // isn't MPI |
358 | < | info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
359 | < | #endif //is_mpi |
351 | > | exI = info[k].atoms[tempI]->getGlobalIndex() + 1; |
352 | > | exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1; |
353 | > | #else |
354 | > | exI = tempI + 1; |
355 | > | exJ = tempJ + 1; |
356 | > | #endif |
357 | > | info[k].excludes->addPair(exI, exJ); |
358 | > | |
359 | > | } else { |
360 | > | |
361 | > | tempI = theBends[j].a; |
362 | > | tempJ = theBends[j].b; |
363 | > | tempK = theBends[j].c; |
364 | > | |
365 | > | #ifdef IS_MPI |
366 | > | exI = info[k].atoms[tempI]->getGlobalIndex() + 1; |
367 | > | exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1; |
368 | > | exK = info[k].atoms[tempK]->getGlobalIndex() + 1; |
369 | > | #else |
370 | > | exI = tempI + 1; |
371 | > | exJ = tempJ + 1; |
372 | > | exK = tempK + 1; |
373 | > | #endif |
374 | > | |
375 | > | info[k].excludes->addPair(exI, exK); |
376 | > | info[k].excludes->addPair(exI, exJ); |
377 | > | info[k].excludes->addPair(exJ, exK); |
378 | > | } |
379 | } | |
380 | < | excludeOffset += molInfo.nBends; |
381 | < | |
382 | < | for(j=0; j<molInfo.nTorsions; j++){ |
383 | < | |
384 | < | currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
385 | < | theTorsions[j].a = currentTorsion->getA() + atomOffset; |
386 | < | theTorsions[j].b = currentTorsion->getB() + atomOffset; |
387 | < | theTorsions[j].c = currentTorsion->getC() + atomOffset; |
388 | < | theTorsions[j].d = currentTorsion->getD() + atomOffset; |
389 | < | |
390 | < | exI = theTorsions[j].a; |
391 | < | exJ = theTorsions[j].d; |
392 | < | |
364 | < | // exclude_I must always be the smaller of the pair |
365 | < | if( exI > exJ ){ |
366 | < | tempEx = exI; |
367 | < | exI = exJ; |
368 | < | exJ = tempEx; |
369 | < | } |
380 | > | |
381 | > | for (j = 0; j < molInfo.nTorsions; j++){ |
382 | > | currentTorsion = comp_stamps[stampID]->getTorsion(j); |
383 | > | theTorsions[j].a = currentTorsion->getA() + atomOffset; |
384 | > | theTorsions[j].b = currentTorsion->getB() + atomOffset; |
385 | > | theTorsions[j].c = currentTorsion->getC() + atomOffset; |
386 | > | theTorsions[j].d = currentTorsion->getD() + atomOffset; |
387 | > | |
388 | > | tempI = theTorsions[j].a; |
389 | > | tempJ = theTorsions[j].b; |
390 | > | tempK = theTorsions[j].c; |
391 | > | tempL = theTorsions[j].d; |
392 | > | |
393 | #ifdef IS_MPI | |
394 | < | tempEx = exI; |
395 | < | exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
396 | < | tempEx = exJ; |
397 | < | exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
398 | < | |
399 | < | info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
400 | < | #else // isn't MPI |
401 | < | info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
402 | < | #endif //is_mpi |
394 | > | exI = info[k].atoms[tempI]->getGlobalIndex() + 1; |
395 | > | exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1; |
396 | > | exK = info[k].atoms[tempK]->getGlobalIndex() + 1; |
397 | > | exL = info[k].atoms[tempL]->getGlobalIndex() + 1; |
398 | > | #else |
399 | > | exI = tempI + 1; |
400 | > | exJ = tempJ + 1; |
401 | > | exK = tempK + 1; |
402 | > | exL = tempL + 1; |
403 | > | #endif |
404 | > | |
405 | > | info[k].excludes->addPair(exI, exJ); |
406 | > | info[k].excludes->addPair(exI, exK); |
407 | > | info[k].excludes->addPair(exI, exL); |
408 | > | info[k].excludes->addPair(exJ, exK); |
409 | > | info[k].excludes->addPair(exJ, exL); |
410 | > | info[k].excludes->addPair(exK, exL); |
411 | } | |
412 | < | excludeOffset += molInfo.nTorsions; |
412 | > | |
413 | ||
414 | + | molInfo.myRigidBodies.clear(); |
415 | ||
416 | < | // send the arrays off to the forceField for init. |
417 | < | |
418 | < | the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms ); |
419 | < | the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds ); |
420 | < | the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends ); |
421 | < | the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions ); |
416 | > | for (j = 0; j < molInfo.nRigidBodies; j++){ |
417 | > | |
418 | > | currentRigidBody = comp_stamps[stampID]->getRigidBody(j); |
419 | > | nMembers = currentRigidBody->getNMembers(); |
420 | > | |
421 | > | // Create the Rigid Body: |
422 | > | |
423 | > | myRB = new RigidBody(); |
424 | > | |
425 | > | sprintf(rbName,"%s_RB_%d", molName, j); |
426 | > | myRB->setType(rbName); |
427 | > | |
428 | > | for (rb1 = 0; rb1 < nMembers; rb1++) { |
429 | > | |
430 | > | // molI is atom numbering inside this molecule |
431 | > | molI = currentRigidBody->getMember(rb1); |
432 | > | |
433 | > | // tempI is atom numbering on local processor |
434 | > | tempI = molI + atomOffset; |
435 | > | |
436 | > | // currentAtom is the AtomStamp (which we need for |
437 | > | // rigid body reference positions) |
438 | > | currentAtom = comp_stamps[stampID]->getAtom(molI); |
439 | > | |
440 | > | // When we add to the rigid body, add the atom itself and |
441 | > | // the stamp info: |
442 | > | |
443 | > | myRB->addAtom(info[k].atoms[tempI], currentAtom); |
444 | > | |
445 | > | // Add this atom to the Skip List for the integrators |
446 | > | #ifdef IS_MPI |
447 | > | slI = info[k].atoms[tempI]->getGlobalIndex(); |
448 | > | #else |
449 | > | slI = tempI; |
450 | > | #endif |
451 | > | skipList.insert(slI); |
452 | > | |
453 | > | } |
454 | > | |
455 | > | for(rb1 = 0; rb1 < nMembers - 1; rb1++) { |
456 | > | for(rb2 = rb1+1; rb2 < nMembers; rb2++) { |
457 | > | |
458 | > | tempI = currentRigidBody->getMember(rb1); |
459 | > | tempJ = currentRigidBody->getMember(rb2); |
460 | > | |
461 | > | // Some explanation is required here. |
462 | > | // Fortran indexing starts at 1, while c indexing starts at 0 |
463 | > | // Also, in parallel computations, the GlobalIndex is |
464 | > | // used for the exclude list: |
465 | > | |
466 | > | #ifdef IS_MPI |
467 | > | exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1; |
468 | > | exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1; |
469 | > | #else |
470 | > | exI = molInfo.myAtoms[tempI]->getIndex() + 1; |
471 | > | exJ = molInfo.myAtoms[tempJ]->getIndex() + 1; |
472 | > | #endif |
473 | > | |
474 | > | info[k].excludes->addPair(exI, exJ); |
475 | > | |
476 | > | } |
477 | > | } |
478 | > | |
479 | > | molInfo.myRigidBodies.push_back(myRB); |
480 | > | info[k].rigidBodies.push_back(myRB); |
481 | > | } |
482 | ||
483 | + | |
484 | + | // After this is all set up, scan through the atoms to |
485 | + | // see if they can be added to the integrableObjects: |
486 | + | |
487 | + | molInfo.myIntegrableObjects.clear(); |
488 | ||
392 | – | info[k].molecules[i].initialize( molInfo ); |
489 | ||
490 | + | for (j = 0; j < molInfo.nAtoms; j++){ |
491 | + | |
492 | + | #ifdef IS_MPI |
493 | + | slJ = molInfo.myAtoms[j]->getGlobalIndex(); |
494 | + | #else |
495 | + | slJ = j+atomOffset; |
496 | + | #endif |
497 | + | |
498 | + | // if they aren't on the skip list, then they can be integrated |
499 | + | |
500 | + | if (skipList.find(slJ) == skipList.end()) { |
501 | + | mySD = (StuntDouble *) molInfo.myAtoms[j]; |
502 | + | info[k].integrableObjects.push_back(mySD); |
503 | + | molInfo.myIntegrableObjects.push_back(mySD); |
504 | + | } |
505 | + | } |
506 | + | |
507 | + | // all rigid bodies are integrated: |
508 | + | |
509 | + | for (j = 0; j < molInfo.nRigidBodies; j++) { |
510 | + | mySD = (StuntDouble *) molInfo.myRigidBodies[j]; |
511 | + | info[k].integrableObjects.push_back(mySD); |
512 | + | molInfo.myIntegrableObjects.push_back(mySD); |
513 | + | } |
514 | + | |
515 | ||
516 | + | // send the arrays off to the forceField for init. |
517 | + | |
518 | + | the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms); |
519 | + | the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds); |
520 | + | the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends); |
521 | + | the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions, |
522 | + | theTorsions); |
523 | + | |
524 | + | info[k].molecules[i].initialize(molInfo); |
525 | + | |
526 | + | |
527 | atomOffset += molInfo.nAtoms; | |
528 | delete[] theBonds; | |
529 | delete[] theBends; | |
530 | delete[] theTorsions; | |
531 | < | } |
531 | > | } |
532 | } | |
533 | < | |
533 | > | |
534 | #ifdef IS_MPI | |
535 | < | sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
535 | > | sprintf(checkPointMsg, "all molecules initialized succesfully"); |
536 | MPIcheckPoint(); | |
537 | #endif // is_mpi | |
538 | < | |
538 | > | |
539 | // clean up the forcefield | |
540 | ||
541 | < | the_ff->calcRcut(); |
541 | > | if (!globals->haveLJrcut()){ |
542 | > | |
543 | > | the_ff->calcRcut(); |
544 | > | |
545 | > | } else { |
546 | > | |
547 | > | the_ff->setRcut( globals->getLJrcut() ); |
548 | > | } |
549 | > | |
550 | the_ff->cleanMe(); | |
411 | – | |
551 | } | |
552 | ||
553 | < | void SimSetup::initFromBass( void ){ |
415 | < | |
553 | > | void SimSetup::initFromBass(void){ |
554 | int i, j, k; | |
555 | int n_cells; | |
556 | double cellx, celly, cellz; | |
# | Line 426 | Line 564 | void SimSetup::initFromBass( void ){ | |
564 | vel[1] = 0.0; | |
565 | vel[2] = 0.0; | |
566 | ||
567 | < | temp1 = (double)tot_nmol / 4.0; |
568 | < | temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
569 | < | temp3 = ceil( temp2 ); |
567 | > | temp1 = (double) tot_nmol / 4.0; |
568 | > | temp2 = pow(temp1, (1.0 / 3.0)); |
569 | > | temp3 = ceil(temp2); |
570 | ||
571 | < | have_extra =0; |
572 | < | if( temp2 < temp3 ){ // we have a non-complete lattice |
573 | < | have_extra =1; |
571 | > | have_extra = 0; |
572 | > | if (temp2 < temp3){ |
573 | > | // we have a non-complete lattice |
574 | > | have_extra = 1; |
575 | ||
576 | < | n_cells = (int)temp3 - 1; |
576 | > | n_cells = (int) temp3 - 1; |
577 | cellx = info[0].boxL[0] / temp3; | |
578 | celly = info[0].boxL[1] / temp3; | |
579 | cellz = info[0].boxL[2] / temp3; | |
580 | < | n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
581 | < | temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
582 | < | n_per_extra = (int)ceil( temp1 ); |
580 | > | n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells); |
581 | > | temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0)); |
582 | > | n_per_extra = (int) ceil(temp1); |
583 | ||
584 | < | if( n_per_extra > 4){ |
585 | < | sprintf( painCave.errMsg, |
586 | < | "SimSetup error. There has been an error in constructing" |
587 | < | " the non-complete lattice.\n" ); |
584 | > | if (n_per_extra > 4){ |
585 | > | sprintf(painCave.errMsg, |
586 | > | "SimSetup error. There has been an error in constructing" |
587 | > | " the non-complete lattice.\n"); |
588 | painCave.isFatal = 1; | |
589 | simError(); | |
590 | } | |
591 | } | |
592 | else{ | |
593 | < | n_cells = (int)temp3; |
593 | > | n_cells = (int) temp3; |
594 | cellx = info[0].boxL[0] / temp3; | |
595 | celly = info[0].boxL[1] / temp3; | |
596 | cellz = info[0].boxL[2] / temp3; | |
# | Line 462 | Line 601 | void SimSetup::initFromBass( void ){ | |
601 | current_comp = 0; | |
602 | current_atom_ndx = 0; | |
603 | ||
604 | < | for( i=0; i < n_cells ; i++ ){ |
605 | < | for( j=0; j < n_cells; j++ ){ |
606 | < | for( k=0; k < n_cells; k++ ){ |
604 | > | for (i = 0; i < n_cells ; i++){ |
605 | > | for (j = 0; j < n_cells; j++){ |
606 | > | for (k = 0; k < n_cells; k++){ |
607 | > | makeElement(i * cellx, j * celly, k * cellz); |
608 | ||
609 | < | makeElement( i * cellx, |
470 | < | j * celly, |
471 | < | k * cellz ); |
609 | > | makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz); |
610 | ||
611 | < | makeElement( i * cellx + 0.5 * cellx, |
474 | < | j * celly + 0.5 * celly, |
475 | < | k * cellz ); |
611 | > | makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz); |
612 | ||
613 | < | makeElement( i * cellx, |
478 | < | j * celly + 0.5 * celly, |
479 | < | k * cellz + 0.5 * cellz ); |
480 | < | |
481 | < | makeElement( i * cellx + 0.5 * cellx, |
482 | < | j * celly, |
483 | < | k * cellz + 0.5 * cellz ); |
613 | > | makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz); |
614 | } | |
615 | } | |
616 | } | |
617 | ||
618 | < | if( have_extra ){ |
618 | > | if (have_extra){ |
619 | done = 0; | |
620 | ||
621 | int start_ndx; | |
622 | < | for( i=0; i < (n_cells+1) && !done; i++ ){ |
623 | < | for( j=0; j < (n_cells+1) && !done; j++ ){ |
622 | > | for (i = 0; i < (n_cells + 1) && !done; i++){ |
623 | > | for (j = 0; j < (n_cells + 1) && !done; j++){ |
624 | > | if (i < n_cells){ |
625 | > | if (j < n_cells){ |
626 | > | start_ndx = n_cells; |
627 | > | } |
628 | > | else |
629 | > | start_ndx = 0; |
630 | > | } |
631 | > | else |
632 | > | start_ndx = 0; |
633 | ||
634 | < | if( i < n_cells ){ |
634 | > | for (k = start_ndx; k < (n_cells + 1) && !done; k++){ |
635 | > | makeElement(i * cellx, j * celly, k * cellz); |
636 | > | done = (current_mol >= tot_nmol); |
637 | ||
638 | < | if( j < n_cells ){ |
639 | < | start_ndx = n_cells; |
640 | < | } |
641 | < | else start_ndx = 0; |
642 | < | } |
502 | < | else start_ndx = 0; |
638 | > | if (!done && n_per_extra > 1){ |
639 | > | makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, |
640 | > | k * cellz); |
641 | > | done = (current_mol >= tot_nmol); |
642 | > | } |
643 | ||
644 | < | for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
644 | > | if (!done && n_per_extra > 2){ |
645 | > | makeElement(i * cellx, j * celly + 0.5 * celly, |
646 | > | k * cellz + 0.5 * cellz); |
647 | > | done = (current_mol >= tot_nmol); |
648 | > | } |
649 | ||
650 | < | makeElement( i * cellx, |
651 | < | j * celly, |
652 | < | k * cellz ); |
653 | < | done = ( current_mol >= tot_nmol ); |
654 | < | |
655 | < | if( !done && n_per_extra > 1 ){ |
512 | < | makeElement( i * cellx + 0.5 * cellx, |
513 | < | j * celly + 0.5 * celly, |
514 | < | k * cellz ); |
515 | < | done = ( current_mol >= tot_nmol ); |
516 | < | } |
517 | < | |
518 | < | if( !done && n_per_extra > 2){ |
519 | < | makeElement( i * cellx, |
520 | < | j * celly + 0.5 * celly, |
521 | < | k * cellz + 0.5 * cellz ); |
522 | < | done = ( current_mol >= tot_nmol ); |
523 | < | } |
524 | < | |
525 | < | if( !done && n_per_extra > 3){ |
526 | < | makeElement( i * cellx + 0.5 * cellx, |
527 | < | j * celly, |
528 | < | k * cellz + 0.5 * cellz ); |
529 | < | done = ( current_mol >= tot_nmol ); |
530 | < | } |
531 | < | } |
650 | > | if (!done && n_per_extra > 3){ |
651 | > | makeElement(i * cellx + 0.5 * cellx, j * celly, |
652 | > | k * cellz + 0.5 * cellz); |
653 | > | done = (current_mol >= tot_nmol); |
654 | > | } |
655 | > | } |
656 | } | |
657 | } | |
658 | } | |
659 | ||
660 | < | for( i=0; i<info[0].n_atoms; i++ ){ |
661 | < | info[0].atoms[i]->setVel( vel ); |
660 | > | for (i = 0; i < info[0].n_atoms; i++){ |
661 | > | info[0].atoms[i]->setVel(vel); |
662 | } | |
663 | } | |
664 | ||
665 | < | void SimSetup::makeElement( double x, double y, double z ){ |
542 | < | |
665 | > | void SimSetup::makeElement(double x, double y, double z){ |
666 | int k; | |
667 | AtomStamp* current_atom; | |
668 | DirectionalAtom* dAtom; | |
669 | double rotMat[3][3]; | |
670 | double pos[3]; | |
671 | ||
672 | < | for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
673 | < | |
674 | < | current_atom = comp_stamps[current_comp]->getAtom( k ); |
675 | < | if( !current_atom->havePosition() ){ |
676 | < | sprintf( painCave.errMsg, |
677 | < | "SimSetup:initFromBass error.\n" |
678 | < | "\tComponent %s, atom %s does not have a position specified.\n" |
679 | < | "\tThe initialization routine is unable to give a start" |
680 | < | " position.\n", |
558 | < | comp_stamps[current_comp]->getID(), |
559 | < | current_atom->getType() ); |
672 | > | for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){ |
673 | > | current_atom = comp_stamps[current_comp]->getAtom(k); |
674 | > | if (!current_atom->havePosition()){ |
675 | > | sprintf(painCave.errMsg, |
676 | > | "SimSetup:initFromBass error.\n" |
677 | > | "\tComponent %s, atom %s does not have a position specified.\n" |
678 | > | "\tThe initialization routine is unable to give a start" |
679 | > | " position.\n", |
680 | > | comp_stamps[current_comp]->getID(), current_atom->getType()); |
681 | painCave.isFatal = 1; | |
682 | simError(); | |
683 | } | |
684 | < | |
684 | > | |
685 | pos[0] = x + current_atom->getPosX(); | |
686 | pos[1] = y + current_atom->getPosY(); | |
687 | pos[2] = z + current_atom->getPosZ(); | |
688 | < | |
689 | < | info[0].atoms[current_atom_ndx]->setPos( pos ); |
688 | > | |
689 | > | info[0].atoms[current_atom_ndx]->setPos(pos); |
690 | ||
691 | < | if( info[0].atoms[current_atom_ndx]->isDirectional() ){ |
691 | > | if (info[0].atoms[current_atom_ndx]->isDirectional()){ |
692 | > | dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx]; |
693 | ||
572 | – | dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx]; |
573 | – | |
694 | rotMat[0][0] = 1.0; | |
695 | rotMat[0][1] = 0.0; | |
696 | rotMat[0][2] = 0.0; | |
# | Line 583 | Line 703 | void SimSetup::makeElement( double x, double y, double | |
703 | rotMat[2][1] = 0.0; | |
704 | rotMat[2][2] = 1.0; | |
705 | ||
706 | < | dAtom->setA( rotMat ); |
706 | > | dAtom->setA(rotMat); |
707 | } | |
708 | ||
709 | current_atom_ndx++; | |
# | Line 592 | Line 712 | void SimSetup::makeElement( double x, double y, double | |
712 | current_mol++; | |
713 | current_comp_mol++; | |
714 | ||
715 | < | if( current_comp_mol >= components_nmol[current_comp] ){ |
596 | < | |
715 | > | if (current_comp_mol >= components_nmol[current_comp]){ |
716 | current_comp_mol = 0; | |
717 | current_comp++; | |
718 | } | |
719 | } | |
720 | ||
721 | ||
722 | < | void SimSetup::gatherInfo( void ){ |
723 | < | int i,j,k; |
722 | > | void SimSetup::gatherInfo(void){ |
723 | > | int i; |
724 | ||
725 | ensembleCase = -1; | |
726 | ffCase = -1; | |
727 | ||
728 | // set the easy ones first | |
729 | ||
730 | < | for( i=0; i<nInfo; i++){ |
730 | > | for (i = 0; i < nInfo; i++){ |
731 | info[i].target_temp = globals->getTargetTemp(); | |
732 | info[i].dt = globals->getDt(); | |
733 | info[i].run_time = globals->getRunTime(); | |
# | Line 618 | Line 737 | void SimSetup::gatherInfo( void ){ | |
737 | ||
738 | // get the forceField | |
739 | ||
740 | < | strcpy( force_field, globals->getForceField() ); |
740 | > | strcpy(force_field, globals->getForceField()); |
741 | ||
742 | < | if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
743 | < | else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
744 | < | else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
742 | > | if (!strcasecmp(force_field, "DUFF")){ |
743 | > | ffCase = FF_DUFF; |
744 | > | } |
745 | > | else if (!strcasecmp(force_field, "LJ")){ |
746 | > | ffCase = FF_LJ; |
747 | > | } |
748 | > | else if (!strcasecmp(force_field, "EAM")){ |
749 | > | ffCase = FF_EAM; |
750 | > | } |
751 | > | else if (!strcasecmp(force_field, "WATER")){ |
752 | > | ffCase = FF_H2O; |
753 | > | } |
754 | else{ | |
755 | < | sprintf( painCave.errMsg, |
756 | < | "SimSetup Error. Unrecognized force field -> %s\n", |
757 | < | force_field ); |
758 | < | painCave.isFatal = 1; |
631 | < | simError(); |
755 | > | sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
756 | > | force_field); |
757 | > | painCave.isFatal = 1; |
758 | > | simError(); |
759 | } | |
760 | ||
761 | < | // get the ensemble |
761 | > | // get the ensemble |
762 | ||
763 | < | strcpy( ensemble, globals->getEnsemble() ); |
763 | > | strcpy(ensemble, globals->getEnsemble()); |
764 | ||
765 | < | if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
766 | < | else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
767 | < | else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
765 | > | if (!strcasecmp(ensemble, "NVE")){ |
766 | > | ensembleCase = NVE_ENS; |
767 | > | } |
768 | > | else if (!strcasecmp(ensemble, "NVT")){ |
769 | > | ensembleCase = NVT_ENS; |
770 | > | } |
771 | > | else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){ |
772 | ensembleCase = NPTi_ENS; | |
773 | < | else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
774 | < | else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS; |
775 | < | else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
773 | > | } |
774 | > | else if (!strcasecmp(ensemble, "NPTf")){ |
775 | > | ensembleCase = NPTf_ENS; |
776 | > | } |
777 | > | else if (!strcasecmp(ensemble, "NPTxyz")){ |
778 | > | ensembleCase = NPTxyz_ENS; |
779 | > | } |
780 | else{ | |
781 | < | sprintf( painCave.errMsg, |
782 | < | "SimSetup Warning. Unrecognized Ensemble -> %s, " |
783 | < | "reverting to NVE for this simulation.\n", |
784 | < | ensemble ); |
785 | < | painCave.isFatal = 0; |
786 | < | simError(); |
787 | < | strcpy( ensemble, "NVE" ); |
788 | < | ensembleCase = NVE_ENS; |
781 | > | sprintf(painCave.errMsg, |
782 | > | "SimSetup Warning. Unrecognized Ensemble -> %s \n" |
783 | > | "\treverting to NVE for this simulation.\n", |
784 | > | ensemble); |
785 | > | painCave.isFatal = 0; |
786 | > | simError(); |
787 | > | strcpy(ensemble, "NVE"); |
788 | > | ensembleCase = NVE_ENS; |
789 | } | |
655 | – | |
656 | – | for(i=0; i<nInfo; i++){ |
657 | – | |
658 | – | strcpy( info[i].ensemble, ensemble ); |
790 | ||
791 | + | for (i = 0; i < nInfo; i++){ |
792 | + | strcpy(info[i].ensemble, ensemble); |
793 | + | |
794 | // get the mixing rule | |
795 | ||
796 | < | strcpy( info[i].mixingRule, globals->getMixingRule() ); |
796 | > | strcpy(info[i].mixingRule, globals->getMixingRule()); |
797 | info[i].usePBC = globals->getPBC(); | |
798 | } | |
799 | < | |
799 | > | |
800 | // get the components and calculate the tot_nMol and indvidual n_mol | |
801 | < | |
801 | > | |
802 | the_components = globals->getComponents(); | |
803 | components_nmol = new int[n_components]; | |
804 | ||
805 | ||
806 | < | if( !globals->haveNMol() ){ |
806 | > | if (!globals->haveNMol()){ |
807 | // we don't have the total number of molecules, so we assume it is | |
808 | // given in each component | |
809 | ||
810 | tot_nmol = 0; | |
811 | < | for( i=0; i<n_components; i++ ){ |
812 | < | |
813 | < | if( !the_components[i]->haveNMol() ){ |
814 | < | // we have a problem |
815 | < | sprintf( painCave.errMsg, |
816 | < | "SimSetup Error. No global NMol or component NMol" |
817 | < | " given. Cannot calculate the number of atoms.\n" ); |
818 | < | painCave.isFatal = 1; |
685 | < | simError(); |
811 | > | for (i = 0; i < n_components; i++){ |
812 | > | if (!the_components[i]->haveNMol()){ |
813 | > | // we have a problem |
814 | > | sprintf(painCave.errMsg, |
815 | > | "SimSetup Error. No global NMol or component NMol given.\n" |
816 | > | "\tCannot calculate the number of atoms.\n"); |
817 | > | painCave.isFatal = 1; |
818 | > | simError(); |
819 | } | |
820 | ||
821 | tot_nmol += the_components[i]->getNMol(); | |
# | Line 690 | Line 823 | void SimSetup::gatherInfo( void ){ | |
823 | } | |
824 | } | |
825 | else{ | |
826 | < | sprintf( painCave.errMsg, |
827 | < | "SimSetup error.\n" |
828 | < | "\tSorry, the ability to specify total" |
829 | < | " nMols and then give molfractions in the components\n" |
830 | < | "\tis not currently supported." |
831 | < | " Please give nMol in the components.\n" ); |
826 | > | sprintf(painCave.errMsg, |
827 | > | "SimSetup error.\n" |
828 | > | "\tSorry, the ability to specify total" |
829 | > | " nMols and then give molfractions in the components\n" |
830 | > | "\tis not currently supported." |
831 | > | " Please give nMol in the components.\n"); |
832 | painCave.isFatal = 1; | |
833 | simError(); | |
834 | } | |
835 | ||
836 | + | //check whether sample time, status time, thermal time and reset time are divisble by dt |
837 | + | if (globals->haveSampleTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){ |
838 | + | sprintf(painCave.errMsg, |
839 | + | "Sample time is not divisible by dt.\n" |
840 | + | "\tThis will result in samples that are not uniformly\n" |
841 | + | "\tdistributed in time. If this is a problem, change\n" |
842 | + | "\tyour sampleTime variable.\n"); |
843 | + | painCave.isFatal = 0; |
844 | + | simError(); |
845 | + | } |
846 | + | |
847 | + | if (globals->haveStatusTime() && !isDivisible(globals->getStatusTime(), globals->getDt())){ |
848 | + | sprintf(painCave.errMsg, |
849 | + | "Status time is not divisible by dt.\n" |
850 | + | "\tThis will result in status reports that are not uniformly\n" |
851 | + | "\tdistributed in time. If this is a problem, change \n" |
852 | + | "\tyour statusTime variable.\n"); |
853 | + | painCave.isFatal = 0; |
854 | + | simError(); |
855 | + | } |
856 | + | |
857 | + | if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){ |
858 | + | sprintf(painCave.errMsg, |
859 | + | "Thermal time is not divisible by dt.\n" |
860 | + | "\tThis will result in thermalizations that are not uniformly\n" |
861 | + | "\tdistributed in time. If this is a problem, change \n" |
862 | + | "\tyour thermalTime variable.\n"); |
863 | + | painCave.isFatal = 0; |
864 | + | simError(); |
865 | + | } |
866 | + | |
867 | + | if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){ |
868 | + | sprintf(painCave.errMsg, |
869 | + | "Reset time is not divisible by dt.\n" |
870 | + | "\tThis will result in integrator resets that are not uniformly\n" |
871 | + | "\tdistributed in time. If this is a problem, change\n" |
872 | + | "\tyour resetTime variable.\n"); |
873 | + | painCave.isFatal = 0; |
874 | + | simError(); |
875 | + | } |
876 | + | |
877 | // set the status, sample, and thermal kick times | |
704 | – | |
705 | – | for(i=0; i<nInfo; i++){ |
878 | ||
879 | < | if( globals->haveSampleTime() ){ |
879 | > | for (i = 0; i < nInfo; i++){ |
880 | > | if (globals->haveSampleTime()){ |
881 | info[i].sampleTime = globals->getSampleTime(); | |
882 | info[i].statusTime = info[i].sampleTime; | |
710 | – | info[i].thermalTime = info[i].sampleTime; |
883 | } | |
884 | else{ | |
885 | info[i].sampleTime = globals->getRunTime(); | |
886 | info[i].statusTime = info[i].sampleTime; | |
715 | – | info[i].thermalTime = info[i].sampleTime; |
887 | } | |
888 | < | |
889 | < | if( globals->haveStatusTime() ){ |
888 | > | |
889 | > | if (globals->haveStatusTime()){ |
890 | info[i].statusTime = globals->getStatusTime(); | |
891 | } | |
892 | < | |
893 | < | if( globals->haveThermalTime() ){ |
892 | > | |
893 | > | if (globals->haveThermalTime()){ |
894 | info[i].thermalTime = globals->getThermalTime(); | |
895 | + | } else { |
896 | + | info[i].thermalTime = globals->getRunTime(); |
897 | } | |
898 | ||
899 | + | info[i].resetIntegrator = 0; |
900 | + | if( globals->haveResetTime() ){ |
901 | + | info[i].resetTime = globals->getResetTime(); |
902 | + | info[i].resetIntegrator = 1; |
903 | + | } |
904 | + | |
905 | // check for the temperature set flag | |
906 | + | |
907 | + | if (globals->haveTempSet()) |
908 | + | info[i].setTemp = globals->getTempSet(); |
909 | ||
910 | < | if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet(); |
910 | > | // check for the extended State init |
911 | > | |
912 | > | info[i].useInitXSstate = globals->getUseInitXSstate(); |
913 | > | info[i].orthoTolerance = globals->getOrthoBoxTolerance(); |
914 | > | info[i].useMolecularCutoffs = globals->getUseMolecularCutoffs(); |
915 | > | |
916 | ||
730 | – | // get some of the tricky things that may still be in the globals |
731 | – | |
732 | – | double boxVector[3]; |
733 | – | if( globals->haveBox() ){ |
734 | – | boxVector[0] = globals->getBox(); |
735 | – | boxVector[1] = globals->getBox(); |
736 | – | boxVector[2] = globals->getBox(); |
737 | – | |
738 | – | info[i].setBox( boxVector ); |
739 | – | } |
740 | – | else if( globals->haveDensity() ){ |
741 | – | |
742 | – | double vol; |
743 | – | vol = (double)tot_nmol / globals->getDensity(); |
744 | – | boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
745 | – | boxVector[1] = boxVector[0]; |
746 | – | boxVector[2] = boxVector[0]; |
747 | – | |
748 | – | info[i].setBox( boxVector ); |
917 | } | |
918 | < | else{ |
919 | < | if( !globals->haveBoxX() ){ |
920 | < | sprintf( painCave.errMsg, |
921 | < | "SimSetup error, no periodic BoxX size given.\n" ); |
922 | < | painCave.isFatal = 1; |
923 | < | simError(); |
918 | > | |
919 | > | //setup seed for random number generator |
920 | > | int seedValue; |
921 | > | |
922 | > | if (globals->haveSeed()){ |
923 | > | seedValue = globals->getSeed(); |
924 | > | |
925 | > | if(seedValue / 1E9 == 0){ |
926 | > | sprintf(painCave.errMsg, |
927 | > | "Seed for sprng library should contain at least 9 digits\n" |
928 | > | "OOPSE will generate a seed for user\n"); |
929 | > | painCave.isFatal = 0; |
930 | > | simError(); |
931 | > | |
932 | > | //using seed generated by system instead of invalid seed set by user |
933 | > | #ifndef IS_MPI |
934 | > | seedValue = make_sprng_seed(); |
935 | > | #else |
936 | > | if (worldRank == 0){ |
937 | > | seedValue = make_sprng_seed(); |
938 | } | |
939 | < | boxVector[0] = globals->getBoxX(); |
940 | < | |
759 | < | if( !globals->haveBoxY() ){ |
760 | < | sprintf( painCave.errMsg, |
761 | < | "SimSetup error, no periodic BoxY size given.\n" ); |
762 | < | painCave.isFatal = 1; |
763 | < | simError(); |
764 | < | } |
765 | < | boxVector[1] = globals->getBoxY(); |
766 | < | |
767 | < | if( !globals->haveBoxZ() ){ |
768 | < | sprintf( painCave.errMsg, |
769 | < | "SimSetup error, no periodic BoxZ size given.\n" ); |
770 | < | painCave.isFatal = 1; |
771 | < | simError(); |
772 | < | } |
773 | < | boxVector[2] = globals->getBoxZ(); |
774 | < | |
775 | < | info[i].setBox( boxVector ); |
939 | > | MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
940 | > | #endif |
941 | } | |
942 | + | }//end of if branch of globals->haveSeed() |
943 | + | else{ |
944 | + | |
945 | + | #ifndef IS_MPI |
946 | + | seedValue = make_sprng_seed(); |
947 | + | #else |
948 | + | if (worldRank == 0){ |
949 | + | seedValue = make_sprng_seed(); |
950 | + | } |
951 | + | MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); |
952 | + | #endif |
953 | + | }//end of globals->haveSeed() |
954 | ||
955 | + | for (int i = 0; i < nInfo; i++){ |
956 | + | info[i].setSeed(seedValue); |
957 | } | |
958 | < | |
958 | > | |
959 | #ifdef IS_MPI | |
960 | < | strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" ); |
960 | > | strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
961 | MPIcheckPoint(); | |
962 | #endif // is_mpi | |
784 | – | |
963 | } | |
964 | ||
965 | ||
966 | < | void SimSetup::finalInfoCheck( void ){ |
966 | > | void SimSetup::finalInfoCheck(void){ |
967 | int index; | |
968 | int usesDipoles; | |
969 | + | int usesCharges; |
970 | int i; | |
971 | ||
972 | < | for(i=0; i<nInfo; i++){ |
972 | > | for (i = 0; i < nInfo; i++){ |
973 | // check electrostatic parameters | |
974 | < | |
974 | > | |
975 | index = 0; | |
976 | usesDipoles = 0; | |
977 | < | while( (index < info[i].n_atoms) && !usesDipoles ){ |
977 | > | while ((index < info[i].n_atoms) && !usesDipoles){ |
978 | usesDipoles = (info[i].atoms[index])->hasDipole(); | |
979 | index++; | |
980 | } | |
981 | < | |
981 | > | index = 0; |
982 | > | usesCharges = 0; |
983 | > | while ((index < info[i].n_atoms) && !usesCharges){ |
984 | > | usesCharges= (info[i].atoms[index])->hasCharge(); |
985 | > | index++; |
986 | > | } |
987 | #ifdef IS_MPI | |
988 | int myUse = usesDipoles; | |
989 | < | MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
989 | > | MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); |
990 | #endif //is_mpi | |
991 | < | |
991 | > | |
992 | double theEcr, theEst; | |
993 | < | |
994 | < | if (globals->getUseRF() ) { |
993 | > | |
994 | > | if (globals->getUseRF()){ |
995 | info[i].useReactionField = 1; | |
996 | < | |
997 | < | if( !globals->haveECR() ){ |
998 | < | sprintf( painCave.errMsg, |
999 | < | "SimSetup Warning: using default value of 1/2 the smallest " |
1000 | < | "box length for the electrostaticCutoffRadius.\n" |
1001 | < | "I hope you have a very fast processor!\n"); |
1002 | < | painCave.isFatal = 0; |
1003 | < | simError(); |
1004 | < | double smallest; |
821 | < | smallest = info[i].boxL[0]; |
822 | < | if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1]; |
823 | < | if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2]; |
824 | < | theEcr = 0.5 * smallest; |
825 | < | } else { |
826 | < | theEcr = globals->getECR(); |
996 | > | |
997 | > | if (!globals->haveECR()){ |
998 | > | sprintf(painCave.errMsg, |
999 | > | "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
1000 | > | "\tOOPSE will use a default value of 15.0 angstroms" |
1001 | > | "\tfor the electrostaticCutoffRadius.\n"); |
1002 | > | painCave.isFatal = 0; |
1003 | > | simError(); |
1004 | > | theEcr = 15.0; |
1005 | } | |
1006 | < | |
1007 | < | if( !globals->haveEST() ){ |
830 | < | sprintf( painCave.errMsg, |
831 | < | "SimSetup Warning: using default value of 0.05 * the " |
832 | < | "electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
833 | < | ); |
834 | < | painCave.isFatal = 0; |
835 | < | simError(); |
836 | < | theEst = 0.05 * theEcr; |
837 | < | } else { |
838 | < | theEst= globals->getEST(); |
1006 | > | else{ |
1007 | > | theEcr = globals->getECR(); |
1008 | } | |
1009 | < | |
1010 | < | info[i].setEcr( theEcr, theEst ); |
1011 | < | |
1012 | < | if(!globals->haveDielectric() ){ |
1013 | < | sprintf( painCave.errMsg, |
1014 | < | "SimSetup Error: You are trying to use Reaction Field without" |
1015 | < | "setting a dielectric constant!\n" |
1016 | < | ); |
1017 | < | painCave.isFatal = 1; |
1018 | < | simError(); |
1009 | > | |
1010 | > | if (!globals->haveEST()){ |
1011 | > | sprintf(painCave.errMsg, |
1012 | > | "SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
1013 | > | "\tOOPSE will use a default value of\n" |
1014 | > | "\t0.05 * electrostaticCutoffRadius\n" |
1015 | > | "\tfor the electrostaticSkinThickness\n"); |
1016 | > | painCave.isFatal = 0; |
1017 | > | simError(); |
1018 | > | theEst = 0.05 * theEcr; |
1019 | } | |
1020 | < | info[i].dielectric = globals->getDielectric(); |
1021 | < | } |
1022 | < | else { |
1023 | < | if (usesDipoles) { |
1024 | < | |
1025 | < | if( !globals->haveECR() ){ |
1026 | < | sprintf( painCave.errMsg, |
1027 | < | "SimSetup Warning: using default value of 1/2 the smallest " |
1028 | < | "box length for the electrostaticCutoffRadius.\n" |
1029 | < | "I hope you have a very fast processor!\n"); |
1020 | > | else{ |
1021 | > | theEst = globals->getEST(); |
1022 | > | } |
1023 | > | |
1024 | > | info[i].setDefaultEcr(theEcr, theEst); |
1025 | > | |
1026 | > | if (!globals->haveDielectric()){ |
1027 | > | sprintf(painCave.errMsg, |
1028 | > | "SimSetup Error: No Dielectric constant was set.\n" |
1029 | > | "\tYou are trying to use Reaction Field without" |
1030 | > | "\tsetting a dielectric constant!\n"); |
1031 | > | painCave.isFatal = 1; |
1032 | > | simError(); |
1033 | > | } |
1034 | > | info[i].dielectric = globals->getDielectric(); |
1035 | > | } |
1036 | > | else{ |
1037 | > | if (usesDipoles || usesCharges){ |
1038 | > | if (!globals->haveECR()){ |
1039 | > | sprintf(painCave.errMsg, |
1040 | > | "SimSetup Warning: No value was set for electrostaticCutoffRadius.\n" |
1041 | > | "\tOOPSE will use a default value of 15.0 angstroms" |
1042 | > | "\tfor the electrostaticCutoffRadius.\n"); |
1043 | painCave.isFatal = 0; | |
1044 | simError(); | |
1045 | < | double smallest; |
1046 | < | smallest = info[i].boxL[0]; |
1047 | < | if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1]; |
1048 | < | if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2]; |
1049 | < | theEcr = 0.5 * smallest; |
868 | < | } else { |
869 | < | theEcr = globals->getECR(); |
870 | < | } |
1045 | > | theEcr = 15.0; |
1046 | > | } |
1047 | > | else{ |
1048 | > | theEcr = globals->getECR(); |
1049 | > | } |
1050 | ||
1051 | < | if( !globals->haveEST() ){ |
1052 | < | sprintf( painCave.errMsg, |
1053 | < | "SimSetup Warning: using default value of 0.05 * the " |
1054 | < | "electrostaticCutoffRadius for the " |
1055 | < | "electrostaticSkinThickness\n" |
1056 | < | ); |
1057 | < | painCave.isFatal = 0; |
1058 | < | simError(); |
1059 | < | theEst = 0.05 * theEcr; |
1060 | < | } else { |
1061 | < | theEst= globals->getEST(); |
1062 | < | } |
1063 | < | |
1064 | < | info[i].setEcr( theEcr, theEst ); |
1051 | > | if (!globals->haveEST()){ |
1052 | > | sprintf(painCave.errMsg, |
1053 | > | "SimSetup Warning: No value was set for electrostaticSkinThickness.\n" |
1054 | > | "\tOOPSE will use a default value of\n" |
1055 | > | "\t0.05 * electrostaticCutoffRadius\n" |
1056 | > | "\tfor the electrostaticSkinThickness\n"); |
1057 | > | painCave.isFatal = 0; |
1058 | > | simError(); |
1059 | > | theEst = 0.05 * theEcr; |
1060 | > | } |
1061 | > | else{ |
1062 | > | theEst = globals->getEST(); |
1063 | > | } |
1064 | > | |
1065 | > | info[i].setDefaultEcr(theEcr, theEst); |
1066 | } | |
1067 | < | } |
1067 | > | } |
1068 | } | |
889 | – | |
1069 | #ifdef IS_MPI | |
1070 | < | strcpy( checkPointMsg, "post processing checks out" ); |
1070 | > | strcpy(checkPointMsg, "post processing checks out"); |
1071 | MPIcheckPoint(); | |
1072 | #endif // is_mpi | |
894 | – | |
1073 | } | |
896 | – | |
897 | – | void SimSetup::initSystemCoords( void ){ |
898 | – | int i; |
1074 | ||
1075 | + | void SimSetup::initSystemCoords(void){ |
1076 | + | int i; |
1077 | + | |
1078 | char* inName; | |
1079 | ||
1080 | < | std::cerr << "Setting atom Coords\n"; |
1080 | > | (info[0].getConfiguration())->createArrays(info[0].n_atoms); |
1081 | ||
1082 | < | (info[0].getConfiguration())->createArrays( info[0].n_atoms ); |
1083 | < | |
1084 | < | for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords(); |
1085 | < | |
908 | < | if( globals->haveInitialConfig() ){ |
909 | < | |
1082 | > | for (i = 0; i < info[0].n_atoms; i++) |
1083 | > | info[0].atoms[i]->setCoords(); |
1084 | > | |
1085 | > | if (globals->haveInitialConfig()){ |
1086 | InitializeFromFile* fileInit; | |
1087 | #ifdef IS_MPI // is_mpi | |
1088 | < | if( worldRank == 0 ){ |
1088 | > | if (worldRank == 0){ |
1089 | #endif //is_mpi | |
1090 | inName = globals->getInitialConfig(); | |
1091 | < | fileInit = new InitializeFromFile( inName ); |
1091 | > | fileInit = new InitializeFromFile(inName); |
1092 | #ifdef IS_MPI | |
1093 | < | }else fileInit = new InitializeFromFile( NULL ); |
1093 | > | } |
1094 | > | else |
1095 | > | fileInit = new InitializeFromFile(NULL); |
1096 | #endif | |
1097 | < | fileInit->readInit( info ); // default velocities on |
1098 | < | |
1097 | > | fileInit->readInit(info); // default velocities on |
1098 | > | |
1099 | delete fileInit; | |
1100 | } | |
1101 | else{ | |
1102 | ||
925 | – | #ifdef IS_MPI |
926 | – | |
1103 | // no init from bass | |
1104 | ||
1105 | < | sprintf( painCave.errMsg, |
1106 | < | "Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
1107 | < | painCave.isFatal; |
1105 | > | sprintf(painCave.errMsg, |
1106 | > | "Cannot intialize a simulation without an initial configuration file.\n"); |
1107 | > | painCave.isFatal = 1;; |
1108 | simError(); | |
1109 | ||
934 | – | #else |
935 | – | |
936 | – | initFromBass(); |
937 | – | |
938 | – | |
939 | – | #endif |
1110 | } | |
1111 | < | |
1111 | > | |
1112 | #ifdef IS_MPI | |
1113 | < | strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
1113 | > | strcpy(checkPointMsg, "Successfully read in the initial configuration"); |
1114 | MPIcheckPoint(); | |
1115 | #endif // is_mpi | |
946 | – | |
1116 | } | |
1117 | ||
1118 | ||
1119 | < | void SimSetup::makeOutNames( void ){ |
951 | < | |
1119 | > | void SimSetup::makeOutNames(void){ |
1120 | int k; | |
1121 | ||
954 | – | |
955 | – | for(k=0; k<nInfo; k++){ |
1122 | ||
1123 | + | for (k = 0; k < nInfo; k++){ |
1124 | #ifdef IS_MPI | |
1125 | < | if( worldRank == 0 ){ |
1125 | > | if (worldRank == 0){ |
1126 | #endif // is_mpi | |
1127 | < | |
1128 | < | if( globals->haveFinalConfig() ){ |
1129 | < | strcpy( info[k].finalName, globals->getFinalConfig() ); |
1127 | > | |
1128 | > | if (globals->haveFinalConfig()){ |
1129 | > | strcpy(info[k].finalName, globals->getFinalConfig()); |
1130 | } | |
1131 | else{ | |
1132 | < | strcpy( info[k].finalName, inFileName ); |
1133 | < | char* endTest; |
1134 | < | int nameLength = strlen( info[k].finalName ); |
1135 | < | endTest = &(info[k].finalName[nameLength - 5]); |
1136 | < | if( !strcmp( endTest, ".bass" ) ){ |
1137 | < | strcpy( endTest, ".eor" ); |
1138 | < | } |
1139 | < | else if( !strcmp( endTest, ".BASS" ) ){ |
1140 | < | strcpy( endTest, ".eor" ); |
1141 | < | } |
1142 | < | else{ |
1143 | < | endTest = &(info[k].finalName[nameLength - 4]); |
1144 | < | if( !strcmp( endTest, ".bss" ) ){ |
1145 | < | strcpy( endTest, ".eor" ); |
1146 | < | } |
1147 | < | else if( !strcmp( endTest, ".mdl" ) ){ |
1148 | < | strcpy( endTest, ".eor" ); |
1149 | < | } |
1150 | < | else{ |
1151 | < | strcat( info[k].finalName, ".eor" ); |
1152 | < | } |
1153 | < | } |
1132 | > | strcpy(info[k].finalName, inFileName); |
1133 | > | char* endTest; |
1134 | > | int nameLength = strlen(info[k].finalName); |
1135 | > | endTest = &(info[k].finalName[nameLength - 5]); |
1136 | > | if (!strcmp(endTest, ".bass")){ |
1137 | > | strcpy(endTest, ".eor"); |
1138 | > | } |
1139 | > | else if (!strcmp(endTest, ".BASS")){ |
1140 | > | strcpy(endTest, ".eor"); |
1141 | > | } |
1142 | > | else{ |
1143 | > | endTest = &(info[k].finalName[nameLength - 4]); |
1144 | > | if (!strcmp(endTest, ".bss")){ |
1145 | > | strcpy(endTest, ".eor"); |
1146 | > | } |
1147 | > | else if (!strcmp(endTest, ".mdl")){ |
1148 | > | strcpy(endTest, ".eor"); |
1149 | > | } |
1150 | > | else{ |
1151 | > | strcat(info[k].finalName, ".eor"); |
1152 | > | } |
1153 | > | } |
1154 | } | |
1155 | < | |
1155 | > | |
1156 | // make the sample and status out names | |
1157 | < | |
1158 | < | strcpy( info[k].sampleName, inFileName ); |
1157 | > | |
1158 | > | strcpy(info[k].sampleName, inFileName); |
1159 | char* endTest; | |
1160 | < | int nameLength = strlen( info[k].sampleName ); |
1160 | > | int nameLength = strlen(info[k].sampleName); |
1161 | endTest = &(info[k].sampleName[nameLength - 5]); | |
1162 | < | if( !strcmp( endTest, ".bass" ) ){ |
1163 | < | strcpy( endTest, ".dump" ); |
1162 | > | if (!strcmp(endTest, ".bass")){ |
1163 | > | strcpy(endTest, ".dump"); |
1164 | } | |
1165 | < | else if( !strcmp( endTest, ".BASS" ) ){ |
1166 | < | strcpy( endTest, ".dump" ); |
1165 | > | else if (!strcmp(endTest, ".BASS")){ |
1166 | > | strcpy(endTest, ".dump"); |
1167 | } | |
1168 | else{ | |
1169 | < | endTest = &(info[k].sampleName[nameLength - 4]); |
1170 | < | if( !strcmp( endTest, ".bss" ) ){ |
1171 | < | strcpy( endTest, ".dump" ); |
1172 | < | } |
1173 | < | else if( !strcmp( endTest, ".mdl" ) ){ |
1174 | < | strcpy( endTest, ".dump" ); |
1175 | < | } |
1176 | < | else{ |
1177 | < | strcat( info[k].sampleName, ".dump" ); |
1178 | < | } |
1012 | < | } |
1013 | < | |
1014 | < | strcpy( info[k].statusName, inFileName ); |
1015 | < | nameLength = strlen( info[k].statusName ); |
1016 | < | endTest = &(info[k].statusName[nameLength - 5]); |
1017 | < | if( !strcmp( endTest, ".bass" ) ){ |
1018 | < | strcpy( endTest, ".stat" ); |
1019 | < | } |
1020 | < | else if( !strcmp( endTest, ".BASS" ) ){ |
1021 | < | strcpy( endTest, ".stat" ); |
1169 | > | endTest = &(info[k].sampleName[nameLength - 4]); |
1170 | > | if (!strcmp(endTest, ".bss")){ |
1171 | > | strcpy(endTest, ".dump"); |
1172 | > | } |
1173 | > | else if (!strcmp(endTest, ".mdl")){ |
1174 | > | strcpy(endTest, ".dump"); |
1175 | > | } |
1176 | > | else{ |
1177 | > | strcat(info[k].sampleName, ".dump"); |
1178 | > | } |
1179 | } | |
1180 | + | |
1181 | + | strcpy(info[k].statusName, inFileName); |
1182 | + | nameLength = strlen(info[k].statusName); |
1183 | + | endTest = &(info[k].statusName[nameLength - 5]); |
1184 | + | if (!strcmp(endTest, ".bass")){ |
1185 | + | strcpy(endTest, ".stat"); |
1186 | + | } |
1187 | + | else if (!strcmp(endTest, ".BASS")){ |
1188 | + | strcpy(endTest, ".stat"); |
1189 | + | } |
1190 | else{ | |
1191 | < | endTest = &(info[k].statusName[nameLength - 4]); |
1192 | < | if( !strcmp( endTest, ".bss" ) ){ |
1193 | < | strcpy( endTest, ".stat" ); |
1194 | < | } |
1195 | < | else if( !strcmp( endTest, ".mdl" ) ){ |
1196 | < | strcpy( endTest, ".stat" ); |
1197 | < | } |
1198 | < | else{ |
1199 | < | strcat( info[k].statusName, ".stat" ); |
1200 | < | } |
1191 | > | endTest = &(info[k].statusName[nameLength - 4]); |
1192 | > | if (!strcmp(endTest, ".bss")){ |
1193 | > | strcpy(endTest, ".stat"); |
1194 | > | } |
1195 | > | else if (!strcmp(endTest, ".mdl")){ |
1196 | > | strcpy(endTest, ".stat"); |
1197 | > | } |
1198 | > | else{ |
1199 | > | strcat(info[k].statusName, ".stat"); |
1200 | > | } |
1201 | } | |
1202 | < | |
1202 | > | |
1203 | #ifdef IS_MPI | |
1204 | + | |
1205 | } | |
1206 | #endif // is_mpi | |
1207 | } | |
1208 | } | |
1209 | ||
1210 | ||
1211 | < | void SimSetup::sysObjectsCreation( void ){ |
1212 | < | |
1213 | < | int i,k; |
1046 | < | |
1211 | > | void SimSetup::sysObjectsCreation(void){ |
1212 | > | int i, k; |
1213 | > | |
1214 | // create the forceField | |
1215 | ||
1216 | createFF(); | |
# | Line 1058 | Line 1225 | void SimSetup::sysObjectsCreation( void ){ | |
1225 | ||
1226 | #ifdef IS_MPI | |
1227 | // divide the molecules among the processors | |
1228 | < | |
1228 | > | |
1229 | mpiMolDivide(); | |
1230 | #endif //is_mpi | |
1231 | < | |
1231 | > | |
1232 | // create the atom and SRI arrays. Also initialize Molecule Stamp ID's | |
1233 | < | |
1233 | > | |
1234 | makeSysArrays(); | |
1235 | ||
1236 | // make and initialize the molecules (all but atomic coordinates) | |
1237 | < | |
1237 | > | |
1238 | makeMolecules(); | |
1239 | < | |
1240 | < | for(k=0; k<nInfo; k++){ |
1239 | > | |
1240 | > | for (k = 0; k < nInfo; k++){ |
1241 | info[k].identArray = new int[info[k].n_atoms]; | |
1242 | < | for(i=0; i<info[k].n_atoms; i++){ |
1242 | > | for (i = 0; i < info[k].n_atoms; i++){ |
1243 | info[k].identArray[i] = info[k].atoms[i]->getIdent(); | |
1244 | } | |
1245 | } | |
1246 | } | |
1247 | ||
1248 | ||
1249 | < | void SimSetup::createFF( void ){ |
1249 | > | void SimSetup::createFF(void){ |
1250 | > | switch (ffCase){ |
1251 | > | case FF_DUFF: |
1252 | > | the_ff = new DUFF(); |
1253 | > | break; |
1254 | ||
1255 | < | switch( ffCase ){ |
1255 | > | case FF_LJ: |
1256 | > | the_ff = new LJFF(); |
1257 | > | break; |
1258 | ||
1259 | < | case FF_DUFF: |
1260 | < | the_ff = new DUFF(); |
1261 | < | break; |
1259 | > | case FF_EAM: |
1260 | > | the_ff = new EAM_FF(); |
1261 | > | break; |
1262 | ||
1263 | < | case FF_LJ: |
1264 | < | the_ff = new LJFF(); |
1265 | < | break; |
1263 | > | case FF_H2O: |
1264 | > | the_ff = new WATER(); |
1265 | > | break; |
1266 | ||
1267 | < | case FF_EAM: |
1268 | < | the_ff = new EAM_FF(); |
1269 | < | break; |
1270 | < | |
1271 | < | default: |
1099 | < | sprintf( painCave.errMsg, |
1100 | < | "SimSetup Error. Unrecognized force field in case statement.\n"); |
1101 | < | painCave.isFatal = 1; |
1102 | < | simError(); |
1267 | > | default: |
1268 | > | sprintf(painCave.errMsg, |
1269 | > | "SimSetup Error. Unrecognized force field in case statement.\n"); |
1270 | > | painCave.isFatal = 1; |
1271 | > | simError(); |
1272 | } | |
1273 | ||
1274 | #ifdef IS_MPI | |
1275 | < | strcpy( checkPointMsg, "ForceField creation successful" ); |
1275 | > | strcpy(checkPointMsg, "ForceField creation successful"); |
1276 | MPIcheckPoint(); | |
1277 | #endif // is_mpi | |
1109 | – | |
1278 | } | |
1279 | ||
1280 | ||
1281 | < | void SimSetup::compList( void ){ |
1114 | < | |
1281 | > | void SimSetup::compList(void){ |
1282 | int i; | |
1283 | char* id; | |
1284 | LinkedMolStamp* headStamp = new LinkedMolStamp(); | |
1285 | LinkedMolStamp* currentStamp = NULL; | |
1286 | < | comp_stamps = new MoleculeStamp*[n_components]; |
1287 | < | |
1286 | > | comp_stamps = new MoleculeStamp * [n_components]; |
1287 | > | |
1288 | // make an array of molecule stamps that match the components used. | |
1289 | // also extract the used stamps out into a separate linked list | |
1290 | < | |
1291 | < | for(i=0; i<nInfo; i++){ |
1290 | > | |
1291 | > | for (i = 0; i < nInfo; i++){ |
1292 | info[i].nComponents = n_components; | |
1293 | info[i].componentsNmol = components_nmol; | |
1294 | info[i].compStamps = comp_stamps; | |
1295 | info[i].headStamp = headStamp; | |
1296 | } | |
1130 | – | |
1297 | ||
1132 | – | for( i=0; i<n_components; i++ ){ |
1298 | ||
1299 | + | for (i = 0; i < n_components; i++){ |
1300 | id = the_components[i]->getType(); | |
1301 | comp_stamps[i] = NULL; | |
1302 | < | |
1302 | > | |
1303 | // check to make sure the component isn't already in the list | |
1304 | ||
1305 | < | comp_stamps[i] = headStamp->match( id ); |
1306 | < | if( comp_stamps[i] == NULL ){ |
1141 | < | |
1305 | > | comp_stamps[i] = headStamp->match(id); |
1306 | > | if (comp_stamps[i] == NULL){ |
1307 | // extract the component from the list; | |
1308 | < | |
1309 | < | currentStamp = stamps->extractMolStamp( id ); |
1310 | < | if( currentStamp == NULL ){ |
1311 | < | sprintf( painCave.errMsg, |
1312 | < | "SimSetup error: Component \"%s\" was not found in the " |
1313 | < | "list of declared molecules\n", |
1314 | < | id ); |
1315 | < | painCave.isFatal = 1; |
1316 | < | simError(); |
1308 | > | |
1309 | > | currentStamp = stamps->extractMolStamp(id); |
1310 | > | if (currentStamp == NULL){ |
1311 | > | sprintf(painCave.errMsg, |
1312 | > | "SimSetup error: Component \"%s\" was not found in the " |
1313 | > | "list of declared molecules\n", |
1314 | > | id); |
1315 | > | painCave.isFatal = 1; |
1316 | > | simError(); |
1317 | } | |
1318 | < | |
1319 | < | headStamp->add( currentStamp ); |
1320 | < | comp_stamps[i] = headStamp->match( id ); |
1318 | > | |
1319 | > | headStamp->add(currentStamp); |
1320 | > | comp_stamps[i] = headStamp->match(id); |
1321 | } | |
1322 | } | |
1323 | ||
1324 | #ifdef IS_MPI | |
1325 | < | strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
1325 | > | strcpy(checkPointMsg, "Component stamps successfully extracted\n"); |
1326 | MPIcheckPoint(); | |
1327 | #endif // is_mpi | |
1328 | + | } |
1329 | ||
1330 | + | void SimSetup::calcSysValues(void){ |
1331 | + | int i; |
1332 | ||
1333 | < | } |
1333 | > | int* molMembershipArray; |
1334 | ||
1167 | – | void SimSetup::calcSysValues( void ){ |
1168 | – | int i, j, k; |
1169 | – | |
1170 | – | int *molMembershipArray; |
1171 | – | |
1335 | tot_atoms = 0; | |
1336 | tot_bonds = 0; | |
1337 | tot_bends = 0; | |
1338 | tot_torsions = 0; | |
1339 | < | for( i=0; i<n_components; i++ ){ |
1340 | < | |
1341 | < | tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
1342 | < | tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
1343 | < | tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1339 | > | tot_rigid = 0; |
1340 | > | for (i = 0; i < n_components; i++){ |
1341 | > | tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
1342 | > | tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
1343 | > | tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1344 | tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); | |
1345 | + | tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies(); |
1346 | } | |
1347 | ||
1348 | tot_SRI = tot_bonds + tot_bends + tot_torsions; | |
1349 | molMembershipArray = new int[tot_atoms]; | |
1350 | < | |
1351 | < | for(i=0; i<nInfo; i++){ |
1350 | > | |
1351 | > | for (i = 0; i < nInfo; i++){ |
1352 | info[i].n_atoms = tot_atoms; | |
1353 | info[i].n_bonds = tot_bonds; | |
1354 | info[i].n_bends = tot_bends; | |
1355 | info[i].n_torsions = tot_torsions; | |
1356 | info[i].n_SRI = tot_SRI; | |
1357 | info[i].n_mol = tot_nmol; | |
1358 | < | |
1358 | > | |
1359 | info[i].molMembershipArray = molMembershipArray; | |
1360 | < | } |
1360 | > | } |
1361 | } | |
1362 | ||
1363 | #ifdef IS_MPI | |
1364 | ||
1365 | < | void SimSetup::mpiMolDivide( void ){ |
1202 | < | |
1365 | > | void SimSetup::mpiMolDivide(void){ |
1366 | int i, j, k; | |
1367 | int localMol, allMol; | |
1368 | int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; | |
1369 | + | int local_rigid; |
1370 | + | vector<int> globalMolIndex; |
1371 | ||
1372 | < | mpiSim = new mpiSimulation( info ); |
1208 | < | |
1209 | < | globalIndex = mpiSim->divideLabor(); |
1372 | > | mpiSim = new mpiSimulation(info); |
1373 | ||
1374 | + | mpiSim->divideLabor(); |
1375 | + | globalAtomIndex = mpiSim->getGlobalAtomIndex(); |
1376 | + | //globalMolIndex = mpiSim->getGlobalMolIndex(); |
1377 | + | |
1378 | // set up the local variables | |
1379 | < | |
1379 | > | |
1380 | mol2proc = mpiSim->getMolToProcMap(); | |
1381 | molCompType = mpiSim->getMolComponentType(); | |
1382 | < | |
1382 | > | |
1383 | allMol = 0; | |
1384 | localMol = 0; | |
1385 | local_atoms = 0; | |
1386 | local_bonds = 0; | |
1387 | local_bends = 0; | |
1388 | local_torsions = 0; | |
1389 | < | globalAtomIndex = 0; |
1389 | > | local_rigid = 0; |
1390 | > | globalAtomCounter = 0; |
1391 | ||
1392 | < | |
1393 | < | for( i=0; i<n_components; i++ ){ |
1394 | < | |
1395 | < | for( j=0; j<components_nmol[i]; j++ ){ |
1396 | < | |
1397 | < | if( mol2proc[allMol] == worldRank ){ |
1398 | < | |
1399 | < | local_atoms += comp_stamps[i]->getNAtoms(); |
1400 | < | local_bonds += comp_stamps[i]->getNBonds(); |
1233 | < | local_bends += comp_stamps[i]->getNBends(); |
1234 | < | local_torsions += comp_stamps[i]->getNTorsions(); |
1235 | < | localMol++; |
1392 | > | for (i = 0; i < n_components; i++){ |
1393 | > | for (j = 0; j < components_nmol[i]; j++){ |
1394 | > | if (mol2proc[allMol] == worldRank){ |
1395 | > | local_atoms += comp_stamps[i]->getNAtoms(); |
1396 | > | local_bonds += comp_stamps[i]->getNBonds(); |
1397 | > | local_bends += comp_stamps[i]->getNBends(); |
1398 | > | local_torsions += comp_stamps[i]->getNTorsions(); |
1399 | > | local_rigid += comp_stamps[i]->getNRigidBodies(); |
1400 | > | localMol++; |
1401 | } | |
1402 | < | for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1403 | < | info[0].molMembershipArray[globalAtomIndex] = allMol; |
1404 | < | globalAtomIndex++; |
1402 | > | for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ |
1403 | > | info[0].molMembershipArray[globalAtomCounter] = allMol; |
1404 | > | globalAtomCounter++; |
1405 | } | |
1406 | ||
1407 | < | allMol++; |
1407 | > | allMol++; |
1408 | } | |
1409 | } | |
1410 | local_SRI = local_bonds + local_bends + local_torsions; | |
1411 | < | |
1411 | > | |
1412 | info[0].n_atoms = mpiSim->getMyNlocal(); | |
1413 | ||
1414 | < | if( local_atoms != info[0].n_atoms ){ |
1415 | < | sprintf( painCave.errMsg, |
1416 | < | "SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1417 | < | " localAtom (%d) are not equal.\n", |
1418 | < | info[0].n_atoms, |
1419 | < | local_atoms ); |
1414 | > | |
1415 | > | if (local_atoms != info[0].n_atoms){ |
1416 | > | sprintf(painCave.errMsg, |
1417 | > | "SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n" |
1418 | > | "\tlocalAtom (%d) are not equal.\n", |
1419 | > | info[0].n_atoms, local_atoms); |
1420 | painCave.isFatal = 1; | |
1421 | simError(); | |
1422 | } | |
# | Line 1262 | Line 1427 | void SimSetup::mpiMolDivide( void ){ | |
1427 | info[0].n_SRI = local_SRI; | |
1428 | info[0].n_mol = localMol; | |
1429 | ||
1430 | < | strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
1430 | > | strcpy(checkPointMsg, "Passed nlocal consistency check."); |
1431 | MPIcheckPoint(); | |
1432 | } | |
1433 | < | |
1433 | > | |
1434 | #endif // is_mpi | |
1435 | ||
1436 | ||
1437 | < | void SimSetup::makeSysArrays( void ){ |
1438 | < | int i, j, k, l; |
1437 | > | void SimSetup::makeSysArrays(void){ |
1438 | > | |
1439 | > | #ifndef IS_MPI |
1440 | > | int k, j; |
1441 | > | #endif // is_mpi |
1442 | > | int i, l; |
1443 | ||
1444 | Atom** the_atoms; | |
1445 | Molecule* the_molecules; | |
1277 | – | Exclude** the_excludes; |
1446 | ||
1447 | < | |
1280 | < | for(l=0; l<nInfo; l++){ |
1281 | < | |
1447 | > | for (l = 0; l < nInfo; l++){ |
1448 | // create the atom and short range interaction arrays | |
1449 | < | |
1450 | < | the_atoms = new Atom*[info[l].n_atoms]; |
1449 | > | |
1450 | > | the_atoms = new Atom * [info[l].n_atoms]; |
1451 | the_molecules = new Molecule[info[l].n_mol]; | |
1452 | int molIndex; | |
1453 | ||
1454 | // initialize the molecule's stampID's | |
1455 | < | |
1455 | > | |
1456 | #ifdef IS_MPI | |
1457 | < | |
1458 | < | |
1457 | > | |
1458 | > | |
1459 | molIndex = 0; | |
1460 | < | for(i=0; i<mpiSim->getTotNmol(); i++){ |
1461 | < | |
1462 | < | if(mol2proc[i] == worldRank ){ |
1463 | < | the_molecules[molIndex].setStampID( molCompType[i] ); |
1464 | < | the_molecules[molIndex].setMyIndex( molIndex ); |
1465 | < | the_molecules[molIndex].setGlobalIndex( i ); |
1300 | < | molIndex++; |
1460 | > | for (i = 0; i < mpiSim->getTotNmol(); i++){ |
1461 | > | if (mol2proc[i] == worldRank){ |
1462 | > | the_molecules[molIndex].setStampID(molCompType[i]); |
1463 | > | the_molecules[molIndex].setMyIndex(molIndex); |
1464 | > | the_molecules[molIndex].setGlobalIndex(i); |
1465 | > | molIndex++; |
1466 | } | |
1467 | } | |
1468 | < | |
1468 | > | |
1469 | #else // is_mpi | |
1470 | < | |
1470 | > | |
1471 | molIndex = 0; | |
1472 | < | globalAtomIndex = 0; |
1473 | < | for(i=0; i<n_components; i++){ |
1474 | < | for(j=0; j<components_nmol[i]; j++ ){ |
1475 | < | the_molecules[molIndex].setStampID( i ); |
1476 | < | the_molecules[molIndex].setMyIndex( molIndex ); |
1477 | < | the_molecules[molIndex].setGlobalIndex( molIndex ); |
1478 | < | for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1479 | < | info[l].molMembershipArray[globalAtomIndex] = molIndex; |
1480 | < | globalAtomIndex++; |
1481 | < | } |
1482 | < | molIndex++; |
1472 | > | globalAtomCounter = 0; |
1473 | > | for (i = 0; i < n_components; i++){ |
1474 | > | for (j = 0; j < components_nmol[i]; j++){ |
1475 | > | the_molecules[molIndex].setStampID(i); |
1476 | > | the_molecules[molIndex].setMyIndex(molIndex); |
1477 | > | the_molecules[molIndex].setGlobalIndex(molIndex); |
1478 | > | for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ |
1479 | > | info[l].molMembershipArray[globalAtomCounter] = molIndex; |
1480 | > | globalAtomCounter++; |
1481 | > | } |
1482 | > | molIndex++; |
1483 | } | |
1484 | } | |
1320 | – | |
1321 | – | |
1322 | – | #endif // is_mpi |
1485 | ||
1486 | ||
1487 | < | if( info[l].n_SRI ){ |
1487 | > | #endif // is_mpi |
1488 | > | |
1489 | > | info[l].globalExcludes = new int; |
1490 | > | info[l].globalExcludes[0] = 0; |
1491 | ||
1327 | – | Exclude::createArray(info[l].n_SRI); |
1328 | – | the_excludes = new Exclude*[info[l].n_SRI]; |
1329 | – | for( int ex=0; ex<info[l].n_SRI; ex++){ |
1330 | – | the_excludes[ex] = new Exclude(ex); |
1331 | – | } |
1332 | – | info[l].globalExcludes = new int; |
1333 | – | info[l].n_exclude = info[l].n_SRI; |
1334 | – | } |
1335 | – | else{ |
1336 | – | |
1337 | – | Exclude::createArray( 1 ); |
1338 | – | the_excludes = new Exclude*; |
1339 | – | the_excludes[0] = new Exclude(0); |
1340 | – | the_excludes[0]->setPair( 0,0 ); |
1341 | – | info[l].globalExcludes = new int; |
1342 | – | info[l].globalExcludes[0] = 0; |
1343 | – | info[l].n_exclude = 0; |
1344 | – | } |
1345 | – | |
1492 | // set the arrays into the SimInfo object | |
1493 | ||
1494 | info[l].atoms = the_atoms; | |
1495 | info[l].molecules = the_molecules; | |
1496 | info[l].nGlobalExcludes = 0; | |
1351 | – | info[l].excludes = the_excludes; |
1497 | ||
1498 | < | the_ff->setSimInfo( info ); |
1354 | < | |
1498 | > | the_ff->setSimInfo(info); |
1499 | } | |
1500 | } | |
1501 | ||
1502 | < | void SimSetup::makeIntegrator( void ){ |
1359 | < | |
1502 | > | void SimSetup::makeIntegrator(void){ |
1503 | int k; | |
1504 | ||
1505 | < | NVT<RealIntegrator>* myNVT = NULL; |
1506 | < | NPTi<RealIntegrator>* myNPTi = NULL; |
1507 | < | NPTf<RealIntegrator>* myNPTf = NULL; |
1508 | < | NPTim<RealIntegrator>* myNPTim = NULL; |
1509 | < | NPTfm<RealIntegrator>* myNPTfm = NULL; |
1510 | < | |
1511 | < | for(k=0; k<nInfo; k++){ |
1512 | < | |
1513 | < | switch( ensembleCase ){ |
1514 | < | |
1515 | < | case NVE_ENS: |
1516 | < | if (globals->haveZconstraints()){ |
1517 | < | setupZConstraint(info[k]); |
1518 | < | new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff ); |
1505 | > | NVE<RealIntegrator>* myNVE = NULL; |
1506 | > | NVT<RealIntegrator>* myNVT = NULL; |
1507 | > | NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1508 | > | NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
1509 | > | NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL; |
1510 | > | |
1511 | > | for (k = 0; k < nInfo; k++){ |
1512 | > | switch (ensembleCase){ |
1513 | > | case NVE_ENS: |
1514 | > | if (globals->haveZconstraints()){ |
1515 | > | setupZConstraint(info[k]); |
1516 | > | myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff); |
1517 | > | } |
1518 | > | else{ |
1519 | > | myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff); |
1520 | } | |
1521 | + | |
1522 | + | info->the_integrator = myNVE; |
1523 | + | break; |
1524 | ||
1525 | < | else |
1526 | < | new NVE<RealIntegrator>( &(info[k]), the_ff ); |
1527 | < | break; |
1528 | < | |
1529 | < | case NVT_ENS: |
1530 | < | if (globals->haveZconstraints()){ |
1531 | < | setupZConstraint(info[k]); |
1385 | < | myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff ); |
1386 | < | } |
1387 | < | else |
1388 | < | myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff ); |
1525 | > | case NVT_ENS: |
1526 | > | if (globals->haveZconstraints()){ |
1527 | > | setupZConstraint(info[k]); |
1528 | > | myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff); |
1529 | > | } |
1530 | > | else |
1531 | > | myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff); |
1532 | ||
1533 | < | myNVT->setTargetTemp(globals->getTargetTemp()); |
1391 | < | |
1392 | < | if (globals->haveTauThermostat()) |
1393 | < | myNVT->setTauThermostat(globals->getTauThermostat()); |
1394 | < | |
1395 | < | else { |
1396 | < | sprintf( painCave.errMsg, |
1397 | < | "SimSetup error: If you use the NVT\n" |
1398 | < | " ensemble, you must set tauThermostat.\n"); |
1399 | < | painCave.isFatal = 1; |
1400 | < | simError(); |
1401 | < | } |
1402 | < | break; |
1403 | < | |
1404 | < | case NPTi_ENS: |
1405 | < | if (globals->haveZconstraints()){ |
1406 | < | setupZConstraint(info[k]); |
1407 | < | myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff ); |
1408 | < | } |
1409 | < | else |
1410 | < | myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff ); |
1533 | > | myNVT->setTargetTemp(globals->getTargetTemp()); |
1534 | ||
1535 | < | myNPTi->setTargetTemp( globals->getTargetTemp() ); |
1536 | < | |
1537 | < | if (globals->haveTargetPressure()) |
1538 | < | myNPTi->setTargetPressure(globals->getTargetPressure()); |
1539 | < | else { |
1540 | < | sprintf( painCave.errMsg, |
1541 | < | "SimSetup error: If you use a constant pressure\n" |
1542 | < | " ensemble, you must set targetPressure in the BASS file.\n"); |
1543 | < | painCave.isFatal = 1; |
1421 | < | simError(); |
1422 | < | } |
1423 | < | |
1424 | < | if( globals->haveTauThermostat() ) |
1425 | < | myNPTi->setTauThermostat( globals->getTauThermostat() ); |
1426 | < | else{ |
1427 | < | sprintf( painCave.errMsg, |
1428 | < | "SimSetup error: If you use an NPT\n" |
1429 | < | " ensemble, you must set tauThermostat.\n"); |
1430 | < | painCave.isFatal = 1; |
1431 | < | simError(); |
1432 | < | } |
1433 | < | |
1434 | < | if( globals->haveTauBarostat() ) |
1435 | < | myNPTi->setTauBarostat( globals->getTauBarostat() ); |
1436 | < | else{ |
1437 | < | sprintf( painCave.errMsg, |
1438 | < | "SimSetup error: If you use an NPT\n" |
1439 | < | " ensemble, you must set tauBarostat.\n"); |
1440 | < | painCave.isFatal = 1; |
1441 | < | simError(); |
1442 | < | } |
1443 | < | break; |
1444 | < | |
1445 | < | case NPTf_ENS: |
1446 | < | if (globals->haveZconstraints()){ |
1447 | < | setupZConstraint(info[k]); |
1448 | < | myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff ); |
1449 | < | } |
1450 | < | else |
1451 | < | myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff ); |
1535 | > | if (globals->haveTauThermostat()) |
1536 | > | myNVT->setTauThermostat(globals->getTauThermostat()); |
1537 | > | else{ |
1538 | > | sprintf(painCave.errMsg, |
1539 | > | "SimSetup error: If you use the NVT\n" |
1540 | > | "\tensemble, you must set tauThermostat.\n"); |
1541 | > | painCave.isFatal = 1; |
1542 | > | simError(); |
1543 | > | } |
1544 | ||
1545 | < | myNPTf->setTargetTemp( globals->getTargetTemp()); |
1546 | < | |
1455 | < | if (globals->haveTargetPressure()) |
1456 | < | myNPTf->setTargetPressure(globals->getTargetPressure()); |
1457 | < | else { |
1458 | < | sprintf( painCave.errMsg, |
1459 | < | "SimSetup error: If you use a constant pressure\n" |
1460 | < | " ensemble, you must set targetPressure in the BASS file.\n"); |
1461 | < | painCave.isFatal = 1; |
1462 | < | simError(); |
1463 | < | } |
1464 | < | |
1465 | < | if( globals->haveTauThermostat() ) |
1466 | < | myNPTf->setTauThermostat( globals->getTauThermostat() ); |
1467 | < | else{ |
1468 | < | sprintf( painCave.errMsg, |
1469 | < | "SimSetup error: If you use an NPT\n" |
1470 | < | " ensemble, you must set tauThermostat.\n"); |
1471 | < | painCave.isFatal = 1; |
1472 | < | simError(); |
1473 | < | } |
1474 | < | |
1475 | < | if( globals->haveTauBarostat() ) |
1476 | < | myNPTf->setTauBarostat( globals->getTauBarostat() ); |
1477 | < | else{ |
1478 | < | sprintf( painCave.errMsg, |
1479 | < | "SimSetup error: If you use an NPT\n" |
1480 | < | " ensemble, you must set tauBarostat.\n"); |
1481 | < | painCave.isFatal = 1; |
1482 | < | simError(); |
1483 | < | } |
1484 | < | break; |
1485 | < | |
1486 | < | case NPTim_ENS: |
1487 | < | if (globals->haveZconstraints()){ |
1488 | < | setupZConstraint(info[k]); |
1489 | < | myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff ); |
1490 | < | } |
1491 | < | else |
1492 | < | myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff ); |
1545 | > | info->the_integrator = myNVT; |
1546 | > | break; |
1547 | ||
1548 | < | myNPTim->setTargetTemp( globals->getTargetTemp()); |
1549 | < | |
1550 | < | if (globals->haveTargetPressure()) |
1551 | < | myNPTim->setTargetPressure(globals->getTargetPressure()); |
1552 | < | else { |
1553 | < | sprintf( painCave.errMsg, |
1554 | < | "SimSetup error: If you use a constant pressure\n" |
1501 | < | " ensemble, you must set targetPressure in the BASS file.\n"); |
1502 | < | painCave.isFatal = 1; |
1503 | < | simError(); |
1504 | < | } |
1505 | < | |
1506 | < | if( globals->haveTauThermostat() ) |
1507 | < | myNPTim->setTauThermostat( globals->getTauThermostat() ); |
1508 | < | else{ |
1509 | < | sprintf( painCave.errMsg, |
1510 | < | "SimSetup error: If you use an NPT\n" |
1511 | < | " ensemble, you must set tauThermostat.\n"); |
1512 | < | painCave.isFatal = 1; |
1513 | < | simError(); |
1514 | < | } |
1515 | < | |
1516 | < | if( globals->haveTauBarostat() ) |
1517 | < | myNPTim->setTauBarostat( globals->getTauBarostat() ); |
1518 | < | else{ |
1519 | < | sprintf( painCave.errMsg, |
1520 | < | "SimSetup error: If you use an NPT\n" |
1521 | < | " ensemble, you must set tauBarostat.\n"); |
1522 | < | painCave.isFatal = 1; |
1523 | < | simError(); |
1524 | < | } |
1525 | < | break; |
1526 | < | |
1527 | < | case NPTfm_ENS: |
1528 | < | if (globals->haveZconstraints()){ |
1529 | < | setupZConstraint(info[k]); |
1530 | < | myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff ); |
1531 | < | } |
1532 | < | else |
1533 | < | myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff ); |
1548 | > | case NPTi_ENS: |
1549 | > | if (globals->haveZconstraints()){ |
1550 | > | setupZConstraint(info[k]); |
1551 | > | myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1552 | > | } |
1553 | > | else |
1554 | > | myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff); |
1555 | ||
1556 | < | myNPTfm->setTargetTemp( globals->getTargetTemp()); |
1557 | < | |
1558 | < | if (globals->haveTargetPressure()) |
1559 | < | myNPTfm->setTargetPressure(globals->getTargetPressure()); |
1560 | < | else { |
1561 | < | sprintf( painCave.errMsg, |
1562 | < | "SimSetup error: If you use a constant pressure\n" |
1563 | < | " ensemble, you must set targetPressure in the BASS file.\n"); |
1564 | < | painCave.isFatal = 1; |
1565 | < | simError(); |
1566 | < | } |
1567 | < | |
1568 | < | if( globals->haveTauThermostat() ) |
1569 | < | myNPTfm->setTauThermostat( globals->getTauThermostat() ); |
1570 | < | else{ |
1571 | < | sprintf( painCave.errMsg, |
1572 | < | "SimSetup error: If you use an NPT\n" |
1573 | < | " ensemble, you must set tauThermostat.\n"); |
1574 | < | painCave.isFatal = 1; |
1575 | < | simError(); |
1576 | < | } |
1577 | < | |
1578 | < | if( globals->haveTauBarostat() ) |
1579 | < | myNPTfm->setTauBarostat( globals->getTauBarostat() ); |
1580 | < | else{ |
1581 | < | sprintf( painCave.errMsg, |
1582 | < | "SimSetup error: If you use an NPT\n" |
1583 | < | " ensemble, you must set tauBarostat.\n"); |
1584 | < | painCave.isFatal = 1; |
1585 | < | simError(); |
1586 | < | } |
1587 | < | break; |
1588 | < | |
1589 | < | default: |
1590 | < | sprintf( painCave.errMsg, |
1591 | < | "SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1592 | < | painCave.isFatal = 1; |
1593 | < | simError(); |
1556 | > | myNPTi->setTargetTemp(globals->getTargetTemp()); |
1557 | > | |
1558 | > | if (globals->haveTargetPressure()) |
1559 | > | myNPTi->setTargetPressure(globals->getTargetPressure()); |
1560 | > | else{ |
1561 | > | sprintf(painCave.errMsg, |
1562 | > | "SimSetup error: If you use a constant pressure\n" |
1563 | > | "\tensemble, you must set targetPressure in the BASS file.\n"); |
1564 | > | painCave.isFatal = 1; |
1565 | > | simError(); |
1566 | > | } |
1567 | > | |
1568 | > | if (globals->haveTauThermostat()) |
1569 | > | myNPTi->setTauThermostat(globals->getTauThermostat()); |
1570 | > | else{ |
1571 | > | sprintf(painCave.errMsg, |
1572 | > | "SimSetup error: If you use an NPT\n" |
1573 | > | "\tensemble, you must set tauThermostat.\n"); |
1574 | > | painCave.isFatal = 1; |
1575 | > | simError(); |
1576 | > | } |
1577 | > | |
1578 | > | if (globals->haveTauBarostat()) |
1579 | > | myNPTi->setTauBarostat(globals->getTauBarostat()); |
1580 | > | else{ |
1581 | > | sprintf(painCave.errMsg, |
1582 | > | "SimSetup error: If you use an NPT\n" |
1583 | > | "\tensemble, you must set tauBarostat.\n"); |
1584 | > | painCave.isFatal = 1; |
1585 | > | simError(); |
1586 | > | } |
1587 | > | |
1588 | > | info->the_integrator = myNPTi; |
1589 | > | break; |
1590 | > | |
1591 | > | case NPTf_ENS: |
1592 | > | if (globals->haveZconstraints()){ |
1593 | > | setupZConstraint(info[k]); |
1594 | > | myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1595 | > | } |
1596 | > | else |
1597 | > | myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff); |
1598 | > | |
1599 | > | myNPTf->setTargetTemp(globals->getTargetTemp()); |
1600 | > | |
1601 | > | if (globals->haveTargetPressure()) |
1602 | > | myNPTf->setTargetPressure(globals->getTargetPressure()); |
1603 | > | else{ |
1604 | > | sprintf(painCave.errMsg, |
1605 | > | "SimSetup error: If you use a constant pressure\n" |
1606 | > | "\tensemble, you must set targetPressure in the BASS file.\n"); |
1607 | > | painCave.isFatal = 1; |
1608 | > | simError(); |
1609 | > | } |
1610 | > | |
1611 | > | if (globals->haveTauThermostat()) |
1612 | > | myNPTf->setTauThermostat(globals->getTauThermostat()); |
1613 | > | |
1614 | > | else{ |
1615 | > | sprintf(painCave.errMsg, |
1616 | > | "SimSetup error: If you use an NPT\n" |
1617 | > | "\tensemble, you must set tauThermostat.\n"); |
1618 | > | painCave.isFatal = 1; |
1619 | > | simError(); |
1620 | > | } |
1621 | > | |
1622 | > | if (globals->haveTauBarostat()) |
1623 | > | myNPTf->setTauBarostat(globals->getTauBarostat()); |
1624 | > | |
1625 | > | else{ |
1626 | > | sprintf(painCave.errMsg, |
1627 | > | "SimSetup error: If you use an NPT\n" |
1628 | > | "\tensemble, you must set tauBarostat.\n"); |
1629 | > | painCave.isFatal = 1; |
1630 | > | simError(); |
1631 | > | } |
1632 | > | |
1633 | > | info->the_integrator = myNPTf; |
1634 | > | break; |
1635 | > | |
1636 | > | case NPTxyz_ENS: |
1637 | > | if (globals->haveZconstraints()){ |
1638 | > | setupZConstraint(info[k]); |
1639 | > | myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff); |
1640 | > | } |
1641 | > | else |
1642 | > | myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff); |
1643 | > | |
1644 | > | myNPTxyz->setTargetTemp(globals->getTargetTemp()); |
1645 | > | |
1646 | > | if (globals->haveTargetPressure()) |
1647 | > | myNPTxyz->setTargetPressure(globals->getTargetPressure()); |
1648 | > | else{ |
1649 | > | sprintf(painCave.errMsg, |
1650 | > | "SimSetup error: If you use a constant pressure\n" |
1651 | > | "\tensemble, you must set targetPressure in the BASS file.\n"); |
1652 | > | painCave.isFatal = 1; |
1653 | > | simError(); |
1654 | > | } |
1655 | > | |
1656 | > | if (globals->haveTauThermostat()) |
1657 | > | myNPTxyz->setTauThermostat(globals->getTauThermostat()); |
1658 | > | else{ |
1659 | > | sprintf(painCave.errMsg, |
1660 | > | "SimSetup error: If you use an NPT\n" |
1661 | > | "\tensemble, you must set tauThermostat.\n"); |
1662 | > | painCave.isFatal = 1; |
1663 | > | simError(); |
1664 | > | } |
1665 | > | |
1666 | > | if (globals->haveTauBarostat()) |
1667 | > | myNPTxyz->setTauBarostat(globals->getTauBarostat()); |
1668 | > | else{ |
1669 | > | sprintf(painCave.errMsg, |
1670 | > | "SimSetup error: If you use an NPT\n" |
1671 | > | "\tensemble, you must set tauBarostat.\n"); |
1672 | > | painCave.isFatal = 1; |
1673 | > | simError(); |
1674 | > | } |
1675 | > | |
1676 | > | info->the_integrator = myNPTxyz; |
1677 | > | break; |
1678 | > | |
1679 | > | default: |
1680 | > | sprintf(painCave.errMsg, |
1681 | > | "SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1682 | > | painCave.isFatal = 1; |
1683 | > | simError(); |
1684 | } | |
1685 | } | |
1686 | } | |
1687 | ||
1688 | < | void SimSetup::initFortran( void ){ |
1578 | < | |
1688 | > | void SimSetup::initFortran(void){ |
1689 | info[0].refreshSim(); | |
1690 | < | |
1691 | < | if( !strcmp( info[0].mixingRule, "standard") ){ |
1692 | < | the_ff->initForceField( LB_MIXING_RULE ); |
1690 | > | |
1691 | > | if (!strcmp(info[0].mixingRule, "standard")){ |
1692 | > | the_ff->initForceField(LB_MIXING_RULE); |
1693 | } | |
1694 | < | else if( !strcmp( info[0].mixingRule, "explicit") ){ |
1695 | < | the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
1694 | > | else if (!strcmp(info[0].mixingRule, "explicit")){ |
1695 | > | the_ff->initForceField(EXPLICIT_MIXING_RULE); |
1696 | } | |
1697 | else{ | |
1698 | < | sprintf( painCave.errMsg, |
1699 | < | "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1590 | < | info[0].mixingRule ); |
1698 | > | sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1699 | > | info[0].mixingRule); |
1700 | painCave.isFatal = 1; | |
1701 | simError(); | |
1702 | } | |
1703 | ||
1704 | ||
1705 | #ifdef IS_MPI | |
1706 | < | strcpy( checkPointMsg, |
1598 | < | "Successfully intialized the mixingRule for Fortran." ); |
1706 | > | strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); |
1707 | MPIcheckPoint(); | |
1708 | #endif // is_mpi | |
1601 | – | |
1709 | } | |
1710 | ||
1711 | < | void SimSetup::setupZConstraint(SimInfo& theInfo) |
1712 | < | { |
1713 | < | int nZConstraints; |
1607 | < | ZconStamp** zconStamp; |
1608 | < | |
1609 | < | if(globals->haveZconstraintTime()){ |
1610 | < | |
1611 | < | //add sample time of z-constraint into SimInfo's property list |
1612 | < | DoubleData* zconsTimeProp = new DoubleData(); |
1613 | < | zconsTimeProp->setID(ZCONSTIME_ID); |
1614 | < | zconsTimeProp->setData(globals->getZconsTime()); |
1615 | < | theInfo.addProperty(zconsTimeProp); |
1616 | < | } |
1617 | < | else{ |
1618 | < | sprintf( painCave.errMsg, |
1619 | < | "ZConstraint error: If you use an ZConstraint\n" |
1620 | < | " , you must set sample time.\n"); |
1621 | < | painCave.isFatal = 1; |
1622 | < | simError(); |
1623 | < | } |
1711 | > | void SimSetup::setupZConstraint(SimInfo& theInfo){ |
1712 | > | int nZConstraints; |
1713 | > | ZconStamp** zconStamp; |
1714 | ||
1715 | < | // |
1716 | < | nZConstraints = globals->getNzConstraints(); |
1717 | < | zconStamp = globals->getZconStamp(); |
1718 | < | ZConsParaItem tempParaItem; |
1715 | > | if (globals->haveZconstraintTime()){ |
1716 | > | //add sample time of z-constraint into SimInfo's property list |
1717 | > | DoubleData* zconsTimeProp = new DoubleData(); |
1718 | > | zconsTimeProp->setID(ZCONSTIME_ID); |
1719 | > | zconsTimeProp->setData(globals->getZconsTime()); |
1720 | > | theInfo.addProperty(zconsTimeProp); |
1721 | > | } |
1722 | > | else{ |
1723 | > | sprintf(painCave.errMsg, |
1724 | > | "ZConstraint error: If you use a ZConstraint,\n" |
1725 | > | "\tyou must set zconsTime.\n"); |
1726 | > | painCave.isFatal = 1; |
1727 | > | simError(); |
1728 | > | } |
1729 | ||
1730 | < | ZConsParaData* zconsParaData = new ZConsParaData(); |
1731 | < | zconsParaData->setID(ZCONSPARADATA_ID); |
1732 | < | |
1733 | < | for(int i = 0; i < nZConstraints; i++){ |
1730 | > | //push zconsTol into siminfo, if user does not specify |
1731 | > | //value for zconsTol, a default value will be used |
1732 | > | DoubleData* zconsTol = new DoubleData(); |
1733 | > | zconsTol->setID(ZCONSTOL_ID); |
1734 | > | if (globals->haveZconsTol()){ |
1735 | > | zconsTol->setData(globals->getZconsTol()); |
1736 | > | } |
1737 | > | else{ |
1738 | > | double defaultZConsTol = 0.01; |
1739 | > | sprintf(painCave.errMsg, |
1740 | > | "ZConstraint Warning: Tolerance for z-constraint method is not specified.\n" |
1741 | > | "\tOOPSE will use a default value of %f.\n" |
1742 | > | "\tTo set the tolerance, use the zconsTol variable.\n", |
1743 | > | defaultZConsTol); |
1744 | > | painCave.isFatal = 0; |
1745 | > | simError(); |
1746 | > | |
1747 | > | zconsTol->setData(defaultZConsTol); |
1748 | > | } |
1749 | > | theInfo.addProperty(zconsTol); |
1750 | > | |
1751 | > | //set Force Subtraction Policy |
1752 | > | StringData* zconsForcePolicy = new StringData(); |
1753 | > | zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); |
1754 | > | |
1755 | > | if (globals->haveZconsForcePolicy()){ |
1756 | > | zconsForcePolicy->setData(globals->getZconsForcePolicy()); |
1757 | > | } |
1758 | > | else{ |
1759 | > | sprintf(painCave.errMsg, |
1760 | > | "ZConstraint Warning: No force subtraction policy was set.\n" |
1761 | > | "\tOOPSE will use PolicyByMass.\n" |
1762 | > | "\tTo set the policy, use the zconsForcePolicy variable.\n"); |
1763 | > | painCave.isFatal = 0; |
1764 | > | simError(); |
1765 | > | zconsForcePolicy->setData("BYMASS"); |
1766 | > | } |
1767 | > | |
1768 | > | theInfo.addProperty(zconsForcePolicy); |
1769 | > | |
1770 | > | //set zcons gap |
1771 | > | DoubleData* zconsGap = new DoubleData(); |
1772 | > | zconsGap->setID(ZCONSGAP_ID); |
1773 | > | |
1774 | > | if (globals->haveZConsGap()){ |
1775 | > | zconsGap->setData(globals->getZconsGap()); |
1776 | > | theInfo.addProperty(zconsGap); |
1777 | > | } |
1778 | > | |
1779 | > | //set zcons fixtime |
1780 | > | DoubleData* zconsFixtime = new DoubleData(); |
1781 | > | zconsFixtime->setID(ZCONSFIXTIME_ID); |
1782 | > | |
1783 | > | if (globals->haveZConsFixTime()){ |
1784 | > | zconsFixtime->setData(globals->getZconsFixtime()); |
1785 | > | theInfo.addProperty(zconsFixtime); |
1786 | > | } |
1787 | > | |
1788 | > | //set zconsUsingSMD |
1789 | > | IntData* zconsUsingSMD = new IntData(); |
1790 | > | zconsUsingSMD->setID(ZCONSUSINGSMD_ID); |
1791 | > | |
1792 | > | if (globals->haveZConsUsingSMD()){ |
1793 | > | zconsUsingSMD->setData(globals->getZconsUsingSMD()); |
1794 | > | theInfo.addProperty(zconsUsingSMD); |
1795 | > | } |
1796 | > | |
1797 | > | //Determine the name of ouput file and add it into SimInfo's property list |
1798 | > | //Be careful, do not use inFileName, since it is a pointer which |
1799 | > | //point to a string at master node, and slave nodes do not contain that string |
1800 | > | |
1801 | > | string zconsOutput(theInfo.finalName); |
1802 | > | |
1803 | > | zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1804 | > | |
1805 | > | StringData* zconsFilename = new StringData(); |
1806 | > | zconsFilename->setID(ZCONSFILENAME_ID); |
1807 | > | zconsFilename->setData(zconsOutput); |
1808 | > | |
1809 | > | theInfo.addProperty(zconsFilename); |
1810 | > | |
1811 | > | //setup index, pos and other parameters of z-constraint molecules |
1812 | > | nZConstraints = globals->getNzConstraints(); |
1813 | > | theInfo.nZconstraints = nZConstraints; |
1814 | > | |
1815 | > | zconStamp = globals->getZconStamp(); |
1816 | > | ZConsParaItem tempParaItem; |
1817 | > | |
1818 | > | ZConsParaData* zconsParaData = new ZConsParaData(); |
1819 | > | zconsParaData->setID(ZCONSPARADATA_ID); |
1820 | > | |
1821 | > | for (int i = 0; i < nZConstraints; i++){ |
1822 | tempParaItem.havingZPos = zconStamp[i]->haveZpos(); | |
1823 | tempParaItem.zPos = zconStamp[i]->getZpos(); | |
1824 | tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); | |
1825 | tempParaItem.kRatio = zconStamp[i]->getKratio(); | |
1826 | < | |
1826 | > | tempParaItem.havingCantVel = zconStamp[i]->haveCantVel(); |
1827 | > | tempParaItem.cantVel = zconStamp[i]->getCantVel(); |
1828 | zconsParaData->addItem(tempParaItem); | |
1829 | + | } |
1830 | + | |
1831 | + | //check the uniqueness of index |
1832 | + | if(!zconsParaData->isIndexUnique()){ |
1833 | + | sprintf(painCave.errMsg, |
1834 | + | "ZConstraint Error: molIndex is not unique!\n"); |
1835 | + | painCave.isFatal = 1; |
1836 | + | simError(); |
1837 | + | } |
1838 | + | |
1839 | + | //sort the parameters by index of molecules |
1840 | + | zconsParaData->sortByIndex(); |
1841 | + | |
1842 | + | //push data into siminfo, therefore, we can retrieve later |
1843 | + | theInfo.addProperty(zconsParaData); |
1844 | + | } |
1845 | + | |
1846 | + | void SimSetup::makeMinimizer(){ |
1847 | + | |
1848 | + | OOPSEMinimizer* myOOPSEMinimizer; |
1849 | + | MinimizerParameterSet* param; |
1850 | + | char minimizerName[100]; |
1851 | + | |
1852 | + | for (int i = 0; i < nInfo; i++){ |
1853 | + | |
1854 | + | //prepare parameter set for minimizer |
1855 | + | param = new MinimizerParameterSet(); |
1856 | + | param->setDefaultParameter(); |
1857 | + | |
1858 | + | if (globals->haveMinimizer()){ |
1859 | + | param->setFTol(globals->getMinFTol()); |
1860 | } | |
1861 | ||
1862 | < | //sort the parameters by index of molecules |
1863 | < | zconsParaData->sortByIndex(); |
1864 | < | |
1645 | < | //push data into siminfo, therefore, we can retrieve later |
1646 | < | theInfo.addProperty(zconsParaData); |
1862 | > | if (globals->haveMinGTol()){ |
1863 | > | param->setGTol(globals->getMinGTol()); |
1864 | > | } |
1865 | ||
1866 | < | //push zconsTol into siminfo, if user does not specify |
1867 | < | //value for zconsTol, a default value will be used |
1650 | < | DoubleData* zconsTol = new DoubleData(); |
1651 | < | zconsTol->setID(ZCONSTOL_ID); |
1652 | < | if(globals->haveZconsTol()){ |
1653 | < | zconsTol->setData(globals->getZconsTol()); |
1866 | > | if (globals->haveMinMaxIter()){ |
1867 | > | param->setMaxIteration(globals->getMinMaxIter()); |
1868 | } | |
1655 | – | else{ |
1656 | – | double defaultZConsTol = 1E-6; |
1657 | – | sprintf( painCave.errMsg, |
1658 | – | "ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n" |
1659 | – | " , default value %f is used.\n", defaultZConsTol); |
1660 | – | painCave.isFatal = 0; |
1661 | – | simError(); |
1869 | ||
1870 | < | zconsTol->setData(defaultZConsTol); |
1871 | < | } |
1872 | < | theInfo.addProperty(zconsTol); |
1873 | < | |
1874 | < | //Determine the name of ouput file and add it into SimInfo's property list |
1875 | < | //Be careful, do not use inFileName, since it is a pointer which |
1876 | < | //point to a string at master node, and slave nodes do not contain that string |
1870 | > | if (globals->haveMinWriteFrq()){ |
1871 | > | param->setMaxIteration(globals->getMinMaxIter()); |
1872 | > | } |
1873 | > | |
1874 | > | if (globals->haveMinWriteFrq()){ |
1875 | > | param->setWriteFrq(globals->getMinWriteFrq()); |
1876 | > | } |
1877 | ||
1878 | < | string zconsOutput(theInfo.finalName); |
1879 | < | |
1880 | < | zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1881 | < | |
1882 | < | StringData* zconsFilename = new StringData(); |
1883 | < | zconsFilename->setID(ZCONSFILENAME_ID); |
1884 | < | zconsFilename->setData(zconsOutput); |
1885 | < | |
1886 | < | theInfo.addProperty(zconsFilename); |
1878 | > | if (globals->haveMinStepSize()){ |
1879 | > | param->setStepSize(globals->getMinStepSize()); |
1880 | > | } |
1881 | > | |
1882 | > | if (globals->haveMinLSMaxIter()){ |
1883 | > | param->setLineSearchMaxIteration(globals->getMinLSMaxIter()); |
1884 | > | } |
1885 | > | |
1886 | > | if (globals->haveMinLSTol()){ |
1887 | > | param->setLineSearchTol(globals->getMinLSTol()); |
1888 | > | } |
1889 | > | |
1890 | > | strcpy(minimizerName, globals->getMinimizer()); |
1891 | > | |
1892 | > | if (!strcasecmp(minimizerName, "CG")){ |
1893 | > | myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
1894 | > | } |
1895 | > | else if (!strcasecmp(minimizerName, "SD")){ |
1896 | > | //myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param); |
1897 | > | myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
1898 | > | } |
1899 | > | else{ |
1900 | > | sprintf(painCave.errMsg, |
1901 | > | "SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n"); |
1902 | > | painCave.isFatal = 0; |
1903 | > | simError(); |
1904 | > | |
1905 | > | myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
1906 | > | } |
1907 | > | info[i].the_integrator = myOOPSEMinimizer; |
1908 | > | |
1909 | > | //store the minimizer into simInfo |
1910 | > | info[i].the_minimizer = myOOPSEMinimizer; |
1911 | > | info[i].has_minimizer = true; |
1912 | > | } |
1913 | > | |
1914 | } |
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