Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2020-2021 of Michele Invernizzi.
3 :
4 : This file is part of the OPES plumed module.
5 :
6 : The OPES plumed module is free software: you can redistribute it and/or modify
7 : it under the terms of the GNU Lesser General Public License as published by
8 : the Free Software Foundation, either version 3 of the License, or
9 : (at your option) any later version.
10 :
11 : The OPES plumed module is distributed in the hope that it will be useful,
12 : but WITHOUT ANY WARRANTY; without even the implied warranty of
13 : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 : GNU Lesser General Public License for more details.
15 :
16 : You should have received a copy of the GNU Lesser General Public License
17 : along with plumed. If not, see <http://www.gnu.org/licenses/>.
18 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
19 : #include "ExpansionCVs.h"
20 : #include "core/ActionRegister.h"
21 :
22 : namespace PLMD {
23 : namespace opes {
24 :
25 : //+PLUMEDOC OPES_EXPANSION_CV ECV_MULTITHERMAL_MULTIBARIC
26 : /*
27 : Expand a simulation to sample multiple temperatures and pressures.
28 :
29 : The potential \ref ENERGY, \f$E\f$, and the \ref VOLUME, \f$V\f$, of the system should be used as ARG.
30 : \f[
31 : \Delta u_{\beta',p'}=(\beta'-\beta) E + (\beta' p' -\beta p) V\, ,
32 : \f]
33 : where \f$\beta', p'\f$ are the temperatures and pressures to be sampled, while \f$\beta, p\f$ is the temperature and pressure at which the simulation is conducted.
34 :
35 : If instead you wish to sample multiple temperatures and a single pressure, you should use \ref ECV_MULTITHERMAL with as ARG the internal energy \f$U=E+pV\f$.
36 :
37 : The TEMP_STEPS and PRESSURE_STEPS are automatically guessed from the initial unbiased steps (see OBSERVATION_STEPS in \ref OPES_EXPANDED), unless explicitly set.
38 : The algorithm for this guess is described in \cite Invernizzi2020unified should provide a rough estimate useful for most applications.
39 : The pressures are uniformely spaced, while the temperatures steps are geometrically spaced.
40 : Use instead the keyword NO_GEOM_SPACING for a linear spacing in inverse temperature (beta).
41 : For more detailed control you can use instead TEMP_SET_ALL and/or PRESSURE_SET_ALL to explicitly set all of them.
42 : The temperatures and pressures are then combined in a 2D grid.
43 :
44 : You can use CUT_CORNER to avoid a high-temperature/low-pressure region.
45 : This can be useful e.g. to increase the temperature for greater ergodicity, while avoiding water to vaporize, as in Ref.\cite Invernizzi2020unified.
46 :
47 : You can reweight the resulting simulation at any temperature and pressure in chosen target, using e.g. \ref REWEIGHT_TEMP_PRESS.
48 : A similar target distribution can be sampled using \ref TD_MULTITHERMAL_MULTIBARIC.
49 :
50 : \par Examples
51 :
52 : \plumedfile
53 : ene: ENERGY
54 : vol: VOLUME
55 : ecv: ECV_MULTITHERMAL_MULTIBARIC ...
56 : ARG=ene,vol
57 : TEMP=500
58 : TEMP_MIN=270
59 : TEMP_MAX=800
60 : PRESSURE=0.06022140857*2000 #2 kbar
61 : PRESSURE_MIN=0.06022140857 #1 bar
62 : PRESSURE_MAX=0.06022140857*4000 #4 kbar
63 : CUT_CORNER=500,0.06022140857,800,0.06022140857*1000
64 : ...
65 : opes: OPES_EXPANDED ARG=ecv.* FILE=DeltaF.data PACE=500 WALKERS_MPI
66 : \endplumedfile
67 :
68 : Notice that \f$p=0.06022140857\f$ corresponds to 1 bar only when using the default PLUMED units.
69 : If you modify them via the \ref UNITS command, then the pressure has to be rescaled accordingly.
70 :
71 : */
72 : //+ENDPLUMEDOC
73 :
74 : class ECVmultiThermalBaric :
75 : public ExpansionCVs
76 : {
77 : private:
78 : bool todoAutomatic_beta_;
79 : bool todoAutomatic_pres_;
80 : bool geom_spacing_;
81 : double pres0_;
82 : std::vector<double> pres_;
83 : std::vector<double> ECVs_beta_;
84 : std::vector<double> ECVs_pres_;
85 : std::vector<double> derECVs_beta_; //(beta_k-beta0) or (temp0/temp_k-1)/kbt
86 : std::vector<double> derECVs_pres_; //(beta_k*pres_kk-beta0*pres0) or (temp0/temp_k*pres_kk-pres0)/kbt
87 : void initECVs();
88 :
89 : //CUT_CORNER stuff
90 : double coeff_;
91 : double pres_low_;
92 : double kB_temp_low_;
93 : //SET_ALL_TEMP_PRESSURE stuff
94 : std::vector<std::string> custom_lambdas_;
95 :
96 : public:
97 : explicit ECVmultiThermalBaric(const ActionOptions&);
98 : static void registerKeywords(Keywords& keys);
99 : void calculateECVs(const double *) override;
100 : const double * getPntrToECVs(unsigned) override;
101 : const double * getPntrToDerECVs(unsigned) override;
102 : std::vector< std::vector<unsigned> > getIndex_k() const override;
103 : std::vector<std::string> getLambdas() const override;
104 : void initECVs_observ(const std::vector<double>&,const unsigned,const unsigned) override;
105 : void initECVs_restart(const std::vector<std::string>&) override;
106 : };
107 :
108 : PLUMED_REGISTER_ACTION(ECVmultiThermalBaric,"ECV_MULTITHERMAL_MULTIBARIC")
109 :
110 11 : void ECVmultiThermalBaric::registerKeywords(Keywords& keys)
111 : {
112 11 : ExpansionCVs::registerKeywords(keys);
113 22 : keys.addInputKeyword("compulsory","ARG","scalar","the labels of the potential energy and of the volume of the system. You can calculate them with ENERGY and VOLUME respectively");
114 : //temperature
115 22 : keys.add("optional","TEMP_MIN","the minimum of the temperature range");
116 22 : keys.add("optional","TEMP_MAX","the maximum of the temperature range");
117 22 : keys.add("optional","TEMP_STEPS","the number of steps in temperature");
118 22 : keys.add("optional","TEMP_SET_ALL","manually set all the temperatures");
119 22 : keys.addFlag("NO_GEOM_SPACING",false,"do not use geometrical spacing in temperature, but instead linear spacing in inverse temperature");
120 : //pressure
121 22 : keys.add("compulsory","PRESSURE","pressure. Use the proper units");
122 22 : keys.add("optional","PRESSURE_MIN","the minimum of the pressure range");
123 22 : keys.add("optional","PRESSURE_MAX","the maximum of the pressure range");
124 22 : keys.add("optional","PRESSURE_STEPS","the number of steps in pressure");
125 22 : keys.add("optional","PRESSURE_SET_ALL","manually set all the pressures");
126 : //other
127 22 : keys.add("optional","SET_ALL_TEMP_PRESSURE","manually set all the target temperature_pressure pairs. An underscore separates temperature and pressure, while different points are comma-separated, e.g.: temp1_pres1,temp1_pres2,...");
128 22 : keys.add("optional","CUT_CORNER","avoid region of high temperature and low pressure. Exclude all points below a line in the temperature-pressure plane, defined by two points: \\f$T_{\\text{low}},P_{\\text{low}},T_{\\text{high}},P_{\\text{high}}\\f$");
129 11 : }
130 :
131 9 : ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
132 : : Action(ao)
133 : , ExpansionCVs(ao)
134 9 : , todoAutomatic_beta_(false)
135 9 : , todoAutomatic_pres_(false)
136 9 : , coeff_(0)
137 9 : , pres_low_(0)
138 9 : , kB_temp_low_(0)
139 : {
140 9 : plumed_massert(getNumberOfArguments()==2,"ENERGY and VOLUME should be given as ARG");
141 :
142 : //set temp0
143 9 : const double kB=getKBoltzmann();
144 9 : const double temp0=kbt_/kB;
145 :
146 : //parse temp range
147 9 : double temp_min=-1;
148 9 : double temp_max=-1;
149 9 : parse("TEMP_MIN",temp_min);
150 9 : parse("TEMP_MAX",temp_max);
151 9 : unsigned temp_steps=0;
152 18 : parse("TEMP_STEPS",temp_steps);
153 : std::vector<double> temps;
154 9 : parseVector("TEMP_SET_ALL",temps);
155 9 : parseFlag("NO_GEOM_SPACING",geom_spacing_);
156 9 : geom_spacing_=!geom_spacing_;
157 : //parse pressures
158 9 : parse("PRESSURE",pres0_);
159 : const double myNone=std::numeric_limits<double>::lowest(); //quiet_NaN is not supported by some intel compiler
160 9 : double pres_min=myNone; //-1 might be a meaningful pressure
161 9 : double pres_max=myNone;
162 9 : parse("PRESSURE_MIN",pres_min);
163 9 : parse("PRESSURE_MAX",pres_max);
164 9 : unsigned pres_steps=0;
165 9 : parse("PRESSURE_STEPS",pres_steps);
166 18 : parseVector("PRESSURE_SET_ALL",pres_);
167 : //other
168 : std::vector<double> cut_corner;
169 9 : parseVector("CUT_CORNER",cut_corner);
170 9 : parseVector("SET_ALL_TEMP_PRESSURE",custom_lambdas_);
171 :
172 9 : checkRead();
173 :
174 9 : if(custom_lambdas_.size()>0)
175 : {
176 : //make sure no incompatible options are used
177 2 : plumed_massert(temps.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_SET_ALL");
178 2 : plumed_massert(pres_.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_SET_ALL");
179 2 : plumed_massert(temp_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_STEPS");
180 2 : plumed_massert(pres_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_STEPS");
181 2 : plumed_massert(temp_min==-1 && temp_max==-1,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_MIN/MAX");
182 2 : plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_MIN/MAX");
183 2 : plumed_massert(cut_corner.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and CUT_CORNER");
184 : //setup the target temperature-pressure grid
185 2 : derECVs_beta_.resize(custom_lambdas_.size());
186 2 : derECVs_pres_.resize(custom_lambdas_.size());
187 2 : const std::string error_msg="SET_ALL_TEMP_PRESSURE: two underscore-separated values are expected for each comma-separated point, cannot understand: ";
188 22 : for(unsigned i=0; i<custom_lambdas_.size(); i++)
189 : {
190 : try
191 : {
192 : std::size_t pos1;
193 : const double temp_i=std::stod(custom_lambdas_[i],&pos1);
194 20 : plumed_massert(pos1+1<custom_lambdas_[i].size(),error_msg+custom_lambdas_[i]);
195 20 : plumed_massert(custom_lambdas_[i][pos1]=='_',error_msg+custom_lambdas_[i]);
196 : std::size_t pos2;
197 20 : const double pres_i=std::stod(custom_lambdas_[i].substr(pos1+1),&pos2);
198 20 : plumed_massert(pos1+1+pos2==custom_lambdas_[i].size(),error_msg+custom_lambdas_[i]);
199 :
200 20 : derECVs_beta_[i]=(temp0/temp_i-1.)/kbt_;
201 20 : derECVs_pres_[i]=(temp0/temp_i*pres_i-pres0_)/kbt_;
202 : }
203 0 : catch (std::exception &ex)
204 : {
205 0 : plumed_merror(error_msg+custom_lambdas_[i]);
206 0 : }
207 : }
208 : }
209 : else
210 : {
211 : //set the intermediate temperatures
212 7 : if(temps.size()>0)
213 : {
214 1 : plumed_massert(temp_steps==0,"cannot set both TEMP_STEPS and TEMP_SET_ALL");
215 1 : plumed_massert(temp_min==-1 && temp_max==-1,"cannot set both TEMP_SET_ALL and TEMP_MIN/MAX");
216 1 : plumed_massert(temps.size()>=2,"set at least 2 temperatures");
217 1 : temp_min=temps[0];
218 1 : temp_max=temps[temps.size()-1];
219 1 : derECVs_beta_.resize(temps.size());
220 5 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
221 : {
222 4 : derECVs_beta_[k]=(temp0/temps[k]-1.)/kbt_;
223 4 : if(k<derECVs_beta_.size()-1)
224 3 : plumed_massert(temps[k]<=temps[k+1],"TEMP_SET_ALL must be properly ordered");
225 : }
226 : }
227 : else
228 : { //get TEMP_MIN and TEMP_MAX
229 6 : if(temp_min==-1)
230 : {
231 0 : temp_min=temp0;
232 0 : log.printf(" no TEMP_MIN provided, using TEMP_MIN=TEMP\n");
233 : }
234 6 : if(temp_max==-1)
235 : {
236 1 : temp_max=temp0;
237 1 : log.printf(" no TEMP_MAX provided, using TEMP_MAX=TEMP\n");
238 : }
239 6 : plumed_massert(temp_max>=temp_min,"TEMP_MAX should be bigger than TEMP_MIN");
240 6 : derECVs_beta_.resize(2);
241 6 : derECVs_beta_[0]=(temp0/temp_min-1.)/kbt_;
242 6 : derECVs_beta_[1]=(temp0/temp_max-1.)/kbt_;
243 6 : if(temp_min==temp_max && temp_steps==0)
244 0 : temp_steps=1;
245 6 : if(temp_steps>0)
246 4 : derECVs_beta_=getSteps(derECVs_beta_[0],derECVs_beta_[1],temp_steps,"TEMP",geom_spacing_,1./kbt_);
247 : else
248 4 : todoAutomatic_beta_=true;
249 : }
250 : const double tol=1e-3; //if temp is taken from MD engine it might be numerically slightly different
251 7 : if(temp0<(1-tol)*temp_min || temp0>(1+tol)*temp_max)
252 1 : log.printf(" +++ WARNING +++ running at TEMP=%g which is outside the chosen temperature range\n",temp0);
253 :
254 : //set the intermediate pressures
255 7 : if(pres_.size()>0)
256 : {
257 1 : plumed_massert(pres_steps==0,"cannot set both PRESSURE_STEPS and PRESSURE_SET_ALL");
258 1 : plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both PRESSURE_SET_ALL and PRESSURE_MIN/MAX");
259 1 : plumed_massert(pres_.size()>=2,"set at least 2 pressures");
260 6 : for(unsigned kk=0; kk<pres_.size()-1; kk++)
261 5 : plumed_massert(pres_[kk]<=pres_[kk+1],"PRESSURE_SET_ALL must be properly ordered");
262 1 : pres_min=pres_[0];
263 1 : pres_max=pres_[pres_.size()-1];
264 : }
265 : else
266 : { //get PRESSURE_MIN and PRESSURE_MAX
267 6 : if(pres_min==myNone)
268 : {
269 3 : pres_min=pres0_;
270 3 : log.printf(" no PRESSURE_MIN provided, using PRESSURE_MIN=PRESSURE\n");
271 : }
272 6 : if(pres_max==myNone)
273 : {
274 2 : pres_max=pres0_;
275 2 : log.printf(" no PRESSURE_MAX provided, using PRESSURE_MAX=PRESSURE\n");
276 : }
277 6 : plumed_massert(pres_max>=pres_min,"PRESSURE_MAX should be bigger than PRESSURE_MIN");
278 6 : if(pres_min==pres_max && pres_steps==0)
279 0 : pres_steps=1;
280 6 : if(pres_steps>0)
281 4 : pres_=getSteps(pres_min,pres_max,pres_steps,"PRESSURE",false,0);
282 : else
283 : {
284 4 : pres_.resize(2);
285 4 : pres_[0]=pres_min;
286 4 : pres_[1]=pres_max;
287 4 : todoAutomatic_pres_=true;
288 : }
289 : }
290 7 : if(pres0_<pres_min || pres0_>pres_max)
291 0 : log.printf(" +++ WARNING +++ running at PRESSURE=%g which is outside the chosen pressure range\n",pres0_);
292 :
293 : //set CUT_CORNER
294 7 : std::string cc_usage("CUT_CORNER=temp_low,pres_low,temp_high,pres_high");
295 7 : if(cut_corner.size()==4)
296 : {
297 6 : const double temp_low=cut_corner[0];
298 6 : const double pres_low=cut_corner[1];
299 6 : const double temp_high=cut_corner[2];
300 6 : const double pres_high=cut_corner[3];
301 6 : plumed_massert(temp_low<temp_high,"temp_low="+std::to_string(temp_low)+" should be smaller than temp_high="+std::to_string(temp_high)+", "+cc_usage);
302 6 : plumed_massert(temp_low>=temp_min && temp_low<=temp_max,"temp_low="+std::to_string(temp_low)+" is out of temperature range. "+cc_usage);
303 6 : plumed_massert(temp_high>=temp_min && temp_high<=temp_max,"temp_high="+std::to_string(temp_high)+" is out of temperature range. "+cc_usage);
304 6 : plumed_massert(pres_low<pres_high,"pres_low="+std::to_string(pres_low)+" should be smaller than pres_high="+std::to_string(pres_high)+", "+cc_usage);
305 6 : plumed_massert(pres_low>=pres_min && pres_low<=pres_max,"pres_low="+std::to_string(pres_low)+" is out of pressure range. "+cc_usage);
306 6 : plumed_massert(pres_high>=pres_min && pres_high<=pres_max,"pres_high="+std::to_string(pres_high)+" is out of pressure range. "+cc_usage);
307 6 : kB_temp_low_=kB*temp_low;
308 6 : coeff_=(pres_high-pres_low)/(temp_high-temp_low)/kB;
309 6 : plumed_massert(coeff_!=0,"this should not be possible");
310 6 : const double small_value=(temp_high-pres_low)/1e4;
311 6 : pres_low_=pres_low-small_value; //make sure pres_max is included
312 6 : plumed_massert(pres_max>=coeff_*(kB*temp_max-kB_temp_low_)+pres_low_,"please chose a pres_high slightly smaller than PRESSURE_MAX in "+cc_usage);
313 : }
314 : else
315 : {
316 1 : plumed_massert(cut_corner.size()==0,"expected 4 values: "+cc_usage);
317 : }
318 : }
319 :
320 : //print some info
321 9 : log.printf(" running at TEMP=%g and PRESSURE=%g\n",temp0,pres0_);
322 9 : log.printf(" targeting a temperature range from TEMP_MIN=%g to TEMP_MAX=%g\n",temp_min,temp_max);
323 9 : if(temp_min==temp_max)
324 2 : log.printf(" +++ WARNING +++ if you only need a multibaric simulation it is more efficient to set it up with ECV_LINEAR\n");
325 9 : log.printf(" and a pressure range from PRESSURE_MIN=%g to PRESSURE_MAX=%g\n",pres_min,pres_max);
326 9 : if(pres_min==pres_max)
327 2 : log.printf(" +++ WARNING +++ if you only need a multithermal simulation it is more efficient to set it up with ECV_MULTITHERMAL\n");
328 9 : if(!geom_spacing_)
329 1 : log.printf(" -- NO_GEOM_SPACING: inverse temperatures will be linearly spaced\n");
330 9 : if(coeff_!=0)
331 6 : log.printf(" -- CUT_CORNER: ignoring some high temperature and low pressure values\n");
332 9 : }
333 :
334 463 : void ECVmultiThermalBaric::calculateECVs(const double * ene_vol)
335 : {
336 5925 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
337 5462 : ECVs_beta_[k]=derECVs_beta_[k]*ene_vol[0];
338 50075 : for(unsigned i=0; i<derECVs_pres_.size(); i++)
339 49612 : ECVs_pres_[i]=derECVs_pres_[i]*ene_vol[1];
340 : // derivatives are constant, as usual in linear expansions
341 463 : }
342 :
343 18 : const double * ECVmultiThermalBaric::getPntrToECVs(unsigned j)
344 : {
345 18 : plumed_massert(isReady_,"cannot access ECVs before initialization");
346 18 : plumed_massert(j==0 || j==1,getName()+" has only two CVs, the ENERGY and the VOLUME");
347 18 : if(j==0)
348 9 : return &ECVs_beta_[0];
349 : else //if (j==1)
350 9 : return &ECVs_pres_[0];
351 : }
352 :
353 18 : const double * ECVmultiThermalBaric::getPntrToDerECVs(unsigned j)
354 : {
355 18 : plumed_massert(isReady_,"cannot access ECVs before initialization");
356 18 : plumed_massert(j==0 || j==1,getName()+" has only two CVs, the ENERGY and the VOLUME");
357 18 : if(j==0)
358 9 : return &derECVs_beta_[0];
359 : else //if (j==1)
360 9 : return &derECVs_pres_[0];
361 : }
362 :
363 9 : std::vector< std::vector<unsigned> > ECVmultiThermalBaric::getIndex_k() const
364 : {
365 9 : plumed_massert(isReady_ && totNumECVs_>0,"cannot access getIndex_k() of ECV before initialization");
366 : std::vector< std::vector<unsigned> > index_k;
367 9 : if(custom_lambdas_.size()>0)
368 : { //same as default getIndex_k() function
369 2 : plumed_massert(totNumECVs_==custom_lambdas_.size(),"this should not happen");
370 22 : for(unsigned i=0; i<totNumECVs_; i++)
371 40 : index_k.emplace_back(std::vector<unsigned> {i,i});
372 : }
373 : else
374 : {
375 : unsigned i=0;
376 146 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
377 : {
378 139 : const double kB_temp_k=kbt_/(derECVs_beta_[k]*kbt_+1);
379 139 : const double line_k=coeff_*(kB_temp_k-kB_temp_low_)+pres_low_;
380 2594 : for(unsigned kk=0; kk<pres_.size(); kk++)
381 : {
382 2455 : if(coeff_==0 || pres_[kk]>=line_k) //important to be inclusive, thus >=, not just >
383 : {
384 2254 : index_k.emplace_back(std::vector<unsigned> {k,i});
385 2254 : i++;
386 : }
387 : }
388 : }
389 7 : plumed_massert(totNumECVs_==index_k.size(),"this should not happen, is something wrong with CUT_CORNER ?");
390 : }
391 9 : return index_k;
392 0 : }
393 :
394 18 : std::vector<std::string> ECVmultiThermalBaric::getLambdas() const
395 : {
396 18 : if(custom_lambdas_.size()>0)
397 4 : return custom_lambdas_;
398 :
399 14 : plumed_massert(!todoAutomatic_beta_ && !todoAutomatic_pres_,"cannot access lambdas before initializing them");
400 : std::vector<std::string> lambdas;
401 14 : const double kB=getKBoltzmann();
402 292 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
403 : {
404 278 : const double kB_temp_k=kbt_/(derECVs_beta_[k]*kbt_+1);
405 278 : const double line_k=coeff_*(kB_temp_k-kB_temp_low_)+pres_low_;
406 5188 : for(unsigned kk=0; kk<pres_.size(); kk++)
407 : {
408 4910 : if(coeff_==0 || pres_[kk]>=line_k)
409 : {
410 4508 : std::ostringstream subs;
411 4508 : subs<<kB_temp_k/kB<<"_"<<pres_[kk];
412 4508 : lambdas.emplace_back(subs.str());
413 4508 : }
414 : }
415 : }
416 : return lambdas;
417 14 : }
418 :
419 9 : void ECVmultiThermalBaric::initECVs()
420 : {
421 9 : plumed_massert(!isReady_,"initialization should not be called twice");
422 9 : plumed_massert(!todoAutomatic_beta_ && !todoAutomatic_pres_,"this should not happen");
423 9 : totNumECVs_=getLambdas().size(); //slow, but runs only once
424 9 : if(custom_lambdas_.size()>0)
425 : {
426 2 : log.printf(" *%4lu temperatures for %s\n",derECVs_beta_.size(),getName().c_str());
427 2 : log.printf(" *%4lu beta-pressures for %s\n",derECVs_pres_.size(),getName().c_str());
428 2 : log.printf(" -- SET_ALL_TEMP_PRESSURE: total number of temp-pres points is %u\n",totNumECVs_);
429 : }
430 : else
431 : {
432 7 : plumed_massert(derECVs_beta_.size()*pres_.size()>=totNumECVs_,"this should not happen, is something wrong with CUT_CORNER ?");
433 7 : derECVs_pres_.resize(totNumECVs_); //pres is mixed with temp (beta*p*V), thus we need to store all possible
434 : //initialize the derECVs.
435 : //this could be done before and one could avoid storing also beta0, beta_k, etc. but this way the code should be more readable
436 : unsigned i=0;
437 146 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
438 : {
439 139 : const double kB_temp_k=kbt_/(derECVs_beta_[k]*kbt_+1);
440 139 : const double line_k=coeff_*(kB_temp_k-kB_temp_low_)+pres_low_;
441 2594 : for(unsigned kk=0; kk<pres_.size(); kk++)
442 : {
443 2455 : if(coeff_==0 || pres_[kk]>=line_k)
444 : {
445 2254 : derECVs_pres_[i]=(pres_[kk]/kB_temp_k-pres0_/kbt_);
446 2254 : i++;
447 : }
448 : }
449 : }
450 7 : log.printf(" *%4lu temperatures for %s\n",derECVs_beta_.size(),getName().c_str());
451 7 : log.printf(" *%4lu pressures for %s\n",pres_.size(),getName().c_str());
452 7 : if(coeff_!=0)
453 6 : log.printf(" -- CUT_CORNER: %lu temp-pres points were excluded, thus total is %u\n",derECVs_beta_.size()*pres_.size()-totNumECVs_,totNumECVs_);
454 : }
455 9 : ECVs_beta_.resize(derECVs_beta_.size());
456 9 : ECVs_pres_.resize(derECVs_pres_.size());
457 9 : isReady_=true;
458 9 : }
459 :
460 6 : void ECVmultiThermalBaric::initECVs_observ(const std::vector<double>& all_obs_cvs,const unsigned ncv,const unsigned index_j)
461 : {
462 6 : if(todoAutomatic_beta_) //estimate the steps in beta from observations
463 : {
464 2 : plumed_massert(all_obs_cvs.size()%ncv==0 && index_j<ncv,"initECVs_observ parameters are inconsistent");
465 2 : std::vector<double> obs_ene(all_obs_cvs.size()/ncv); //copy only useful observations
466 17 : for(unsigned t=0; t<obs_ene.size(); t++)
467 15 : obs_ene[t]=all_obs_cvs[t*ncv+index_j]+pres0_*all_obs_cvs[t*ncv+index_j+1]; //U=E+pV
468 2 : const unsigned temp_steps=estimateNumSteps(derECVs_beta_[0],derECVs_beta_[1],obs_ene,"TEMP");
469 2 : log.printf(" (spacing is on beta, not on temperature)\n");
470 4 : derECVs_beta_=getSteps(derECVs_beta_[0],derECVs_beta_[1],temp_steps,"TEMP",geom_spacing_,1./kbt_);
471 2 : todoAutomatic_beta_=false;
472 : }
473 6 : if(todoAutomatic_pres_) //estimate the steps in pres from observations
474 : {
475 2 : plumed_massert(all_obs_cvs.size()%ncv==0 && index_j+1<ncv,"initECVs_observ parameters are inconsistent");
476 2 : std::vector<double> obs_vol(all_obs_cvs.size()/ncv); //copy only useful observations
477 17 : for(unsigned t=0; t<obs_vol.size(); t++)
478 15 : obs_vol[t]=all_obs_cvs[t*ncv+index_j+1];
479 2 : const unsigned pres_steps=estimateNumSteps((pres_[0]-pres0_)/kbt_,(pres_[1]-pres0_)/kbt_,obs_vol,"PRESSURE");
480 2 : log.printf(" (spacing is in beta0 units)\n");
481 4 : pres_=getSteps(pres_[0],pres_[1],pres_steps,"PRESSURE",false,0);
482 2 : todoAutomatic_pres_=false;
483 : }
484 6 : initECVs();
485 6 : calculateECVs(&all_obs_cvs[index_j]);
486 6 : }
487 :
488 3 : void ECVmultiThermalBaric::initECVs_restart(const std::vector<std::string>& lambdas)
489 : {
490 3 : std::size_t pos=lambdas[0].find("_");
491 3 : plumed_massert(pos!=std::string::npos,"this should not happen, two CVs are used in "+getName()+", not less");
492 3 : pos=lambdas[0].find("_",pos+1);
493 3 : plumed_massert(pos==std::string::npos,"this should not happen, two CVs are used in "+getName()+", not more");
494 :
495 230 : auto getPres=[&lambdas](const unsigned i) {return lambdas[i].substr(lambdas[i].find("_")+1);};
496 3 : if(todoAutomatic_pres_)
497 : {
498 : unsigned pres_steps=1;
499 2 : std::string pres_min=getPres(0);
500 20 : for(unsigned i=1; i<lambdas.size(); i++) //pres is second, thus increas by 1
501 : {
502 20 : if(getPres(i)==pres_min)
503 : break;
504 18 : pres_steps++;
505 : }
506 4 : pres_=getSteps(pres_[0],pres_[1],pres_steps,"PRESSURE",false,0);
507 2 : todoAutomatic_pres_=false;
508 : }
509 3 : if(todoAutomatic_beta_)
510 : {
511 : unsigned temp_steps=1;
512 2 : std::string pres_max=getPres(pres_.size()-1);
513 208 : for(unsigned i=pres_.size(); i<lambdas.size(); i++)
514 : { //even if CUT_CORNER, the max pressures are all present, for each temp
515 206 : if(getPres(i)==pres_max)
516 24 : temp_steps++;
517 : }
518 4 : derECVs_beta_=getSteps(derECVs_beta_[0],derECVs_beta_[1],temp_steps,"TEMP",geom_spacing_,1./kbt_);
519 2 : todoAutomatic_beta_=false;
520 : }
521 3 : std::vector<std::string> myLambdas=getLambdas();
522 3 : plumed_assert(myLambdas.size()==lambdas.size())<<"RESTART - mismatch in number of "<<getName()<<".\nFrom "<<lambdas.size()<<" labels "<<derECVs_beta_.size()<<" temperatures and "<<pres_.size()<<" pressures were found, for a total of "<<myLambdas.size()<<" estimated steps.\nCheck if the CUT_CORNER or the SET_ALL_TEMP_PRESSURE options are consistent\n";
523 3 : plumed_massert(std::equal(myLambdas.begin(),myLambdas.end(),lambdas.begin()),"RESTART - mismatch in lambda values of "+getName());
524 :
525 3 : initECVs();
526 3 : }
527 :
528 : }
529 : }
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