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 11 : keys.remove("ARG");
114 22 : keys.add("compulsory","ARG","the labels of the potential energy and of the volume of the system. You can calculate them with ENERGY and VOLUME respectively");
115 : //temperature
116 22 : keys.add("optional","TEMP_MIN","the minimum of the temperature range");
117 22 : keys.add("optional","TEMP_MAX","the maximum of the temperature range");
118 22 : keys.add("optional","TEMP_STEPS","the number of steps in temperature");
119 22 : keys.add("optional","TEMP_SET_ALL","manually set all the temperatures");
120 22 : keys.addFlag("NO_GEOM_SPACING",false,"do not use geometrical spacing in temperature, but instead linear spacing in inverse temperature");
121 : //pressure
122 22 : keys.add("compulsory","PRESSURE","pressure. Use the proper units");
123 22 : keys.add("optional","PRESSURE_MIN","the minimum of the pressure range");
124 22 : keys.add("optional","PRESSURE_MAX","the maximum of the pressure range");
125 22 : keys.add("optional","PRESSURE_STEPS","the number of steps in pressure");
126 22 : keys.add("optional","PRESSURE_SET_ALL","manually set all the pressures");
127 : //other
128 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,...");
129 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$T_{\\text{low}},P_{\\text{low}},T_{\\text{high}},P_{\\text{high}}\\f$");
130 11 : }
131 :
132 9 : ECVmultiThermalBaric::ECVmultiThermalBaric(const ActionOptions&ao)
133 : : Action(ao)
134 : , ExpansionCVs(ao)
135 9 : , todoAutomatic_beta_(false)
136 9 : , todoAutomatic_pres_(false)
137 9 : , coeff_(0)
138 9 : , pres_low_(0)
139 9 : , kB_temp_low_(0)
140 : {
141 9 : plumed_massert(getNumberOfArguments()==2,"ENERGY and VOLUME should be given as ARG");
142 :
143 : //set temp0
144 9 : const double kB=getKBoltzmann();
145 9 : const double temp0=kbt_/kB;
146 :
147 : //parse temp range
148 9 : double temp_min=-1;
149 9 : double temp_max=-1;
150 9 : parse("TEMP_MIN",temp_min);
151 9 : parse("TEMP_MAX",temp_max);
152 9 : unsigned temp_steps=0;
153 18 : parse("TEMP_STEPS",temp_steps);
154 : std::vector<double> temps;
155 9 : parseVector("TEMP_SET_ALL",temps);
156 9 : parseFlag("NO_GEOM_SPACING",geom_spacing_);
157 9 : geom_spacing_=!geom_spacing_;
158 : //parse pressures
159 9 : parse("PRESSURE",pres0_);
160 : const double myNone=std::numeric_limits<double>::lowest(); //quiet_NaN is not supported by some intel compiler
161 9 : double pres_min=myNone; //-1 might be a meaningful pressure
162 9 : double pres_max=myNone;
163 9 : parse("PRESSURE_MIN",pres_min);
164 9 : parse("PRESSURE_MAX",pres_max);
165 9 : unsigned pres_steps=0;
166 9 : parse("PRESSURE_STEPS",pres_steps);
167 18 : parseVector("PRESSURE_SET_ALL",pres_);
168 : //other
169 : std::vector<double> cut_corner;
170 9 : parseVector("CUT_CORNER",cut_corner);
171 9 : parseVector("SET_ALL_TEMP_PRESSURE",custom_lambdas_);
172 :
173 9 : checkRead();
174 :
175 9 : if(custom_lambdas_.size()>0)
176 : {
177 : //make sure no incompatible options are used
178 2 : plumed_massert(temps.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_SET_ALL");
179 2 : plumed_massert(pres_.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_SET_ALL");
180 2 : plumed_massert(temp_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_STEPS");
181 2 : plumed_massert(pres_steps==0,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_STEPS");
182 2 : plumed_massert(temp_min==-1 && temp_max==-1,"cannot set both SET_ALL_TEMP_PRESSURE and TEMP_MIN/MAX");
183 2 : plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both SET_ALL_TEMP_PRESSURE and PRESSURE_MIN/MAX");
184 2 : plumed_massert(cut_corner.size()==0,"cannot set both SET_ALL_TEMP_PRESSURE and CUT_CORNER");
185 : //setup the target temperature-pressure grid
186 2 : derECVs_beta_.resize(custom_lambdas_.size());
187 2 : derECVs_pres_.resize(custom_lambdas_.size());
188 2 : const std::string error_msg="SET_ALL_TEMP_PRESSURE: two underscore-separated values are expected for each comma-separated point, cannot understand: ";
189 22 : for(unsigned i=0; i<custom_lambdas_.size(); i++)
190 : {
191 : try
192 : {
193 : std::size_t pos1;
194 : const double temp_i=std::stod(custom_lambdas_[i],&pos1);
195 20 : plumed_massert(pos1+1<custom_lambdas_[i].size(),error_msg+custom_lambdas_[i]);
196 20 : plumed_massert(custom_lambdas_[i][pos1]=='_',error_msg+custom_lambdas_[i]);
197 : std::size_t pos2;
198 20 : const double pres_i=std::stod(custom_lambdas_[i].substr(pos1+1),&pos2);
199 20 : plumed_massert(pos1+1+pos2==custom_lambdas_[i].size(),error_msg+custom_lambdas_[i]);
200 :
201 20 : derECVs_beta_[i]=(temp0/temp_i-1.)/kbt_;
202 20 : derECVs_pres_[i]=(temp0/temp_i*pres_i-pres0_)/kbt_;
203 : }
204 0 : catch (std::exception &ex)
205 : {
206 0 : plumed_merror(error_msg+custom_lambdas_[i]);
207 0 : }
208 : }
209 : }
210 : else
211 : {
212 : //set the intermediate temperatures
213 7 : if(temps.size()>0)
214 : {
215 1 : plumed_massert(temp_steps==0,"cannot set both TEMP_STEPS and TEMP_SET_ALL");
216 1 : plumed_massert(temp_min==-1 && temp_max==-1,"cannot set both TEMP_SET_ALL and TEMP_MIN/MAX");
217 1 : plumed_massert(temps.size()>=2,"set at least 2 temperatures");
218 1 : temp_min=temps[0];
219 1 : temp_max=temps[temps.size()-1];
220 1 : derECVs_beta_.resize(temps.size());
221 5 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
222 : {
223 4 : derECVs_beta_[k]=(temp0/temps[k]-1.)/kbt_;
224 4 : if(k<derECVs_beta_.size()-1)
225 3 : plumed_massert(temps[k]<=temps[k+1],"TEMP_SET_ALL must be properly ordered");
226 : }
227 : }
228 : else
229 : { //get TEMP_MIN and TEMP_MAX
230 6 : if(temp_min==-1)
231 : {
232 0 : temp_min=temp0;
233 0 : log.printf(" no TEMP_MIN provided, using TEMP_MIN=TEMP\n");
234 : }
235 6 : if(temp_max==-1)
236 : {
237 1 : temp_max=temp0;
238 1 : log.printf(" no TEMP_MAX provided, using TEMP_MAX=TEMP\n");
239 : }
240 6 : plumed_massert(temp_max>=temp_min,"TEMP_MAX should be bigger than TEMP_MIN");
241 6 : derECVs_beta_.resize(2);
242 6 : derECVs_beta_[0]=(temp0/temp_min-1.)/kbt_;
243 6 : derECVs_beta_[1]=(temp0/temp_max-1.)/kbt_;
244 6 : if(temp_min==temp_max && temp_steps==0)
245 0 : temp_steps=1;
246 6 : if(temp_steps>0)
247 4 : derECVs_beta_=getSteps(derECVs_beta_[0],derECVs_beta_[1],temp_steps,"TEMP",geom_spacing_,1./kbt_);
248 : else
249 4 : todoAutomatic_beta_=true;
250 : }
251 : const double tol=1e-3; //if temp is taken from MD engine it might be numerically slightly different
252 7 : if(temp0<(1-tol)*temp_min || temp0>(1+tol)*temp_max)
253 1 : log.printf(" +++ WARNING +++ running at TEMP=%g which is outside the chosen temperature range\n",temp0);
254 :
255 : //set the intermediate pressures
256 7 : if(pres_.size()>0)
257 : {
258 1 : plumed_massert(pres_steps==0,"cannot set both PRESSURE_STEPS and PRESSURE_SET_ALL");
259 1 : plumed_massert(pres_min==myNone && pres_max==myNone,"cannot set both PRESSURE_SET_ALL and PRESSURE_MIN/MAX");
260 1 : plumed_massert(pres_.size()>=2,"set at least 2 pressures");
261 6 : for(unsigned kk=0; kk<pres_.size()-1; kk++)
262 5 : plumed_massert(pres_[kk]<=pres_[kk+1],"PRESSURE_SET_ALL must be properly ordered");
263 1 : pres_min=pres_[0];
264 1 : pres_max=pres_[pres_.size()-1];
265 : }
266 : else
267 : { //get PRESSURE_MIN and PRESSURE_MAX
268 6 : if(pres_min==myNone)
269 : {
270 3 : pres_min=pres0_;
271 3 : log.printf(" no PRESSURE_MIN provided, using PRESSURE_MIN=PRESSURE\n");
272 : }
273 6 : if(pres_max==myNone)
274 : {
275 2 : pres_max=pres0_;
276 2 : log.printf(" no PRESSURE_MAX provided, using PRESSURE_MAX=PRESSURE\n");
277 : }
278 6 : plumed_massert(pres_max>=pres_min,"PRESSURE_MAX should be bigger than PRESSURE_MIN");
279 6 : if(pres_min==pres_max && pres_steps==0)
280 0 : pres_steps=1;
281 6 : if(pres_steps>0)
282 4 : pres_=getSteps(pres_min,pres_max,pres_steps,"PRESSURE",false,0);
283 : else
284 : {
285 4 : pres_.resize(2);
286 4 : pres_[0]=pres_min;
287 4 : pres_[1]=pres_max;
288 4 : todoAutomatic_pres_=true;
289 : }
290 : }
291 7 : if(pres0_<pres_min || pres0_>pres_max)
292 0 : log.printf(" +++ WARNING +++ running at PRESSURE=%g which is outside the chosen pressure range\n",pres0_);
293 :
294 : //set CUT_CORNER
295 7 : std::string cc_usage("CUT_CORNER=temp_low,pres_low,temp_high,pres_high");
296 7 : if(cut_corner.size()==4)
297 : {
298 6 : const double temp_low=cut_corner[0];
299 6 : const double pres_low=cut_corner[1];
300 6 : const double temp_high=cut_corner[2];
301 6 : const double pres_high=cut_corner[3];
302 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);
303 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);
304 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);
305 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);
306 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);
307 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);
308 6 : kB_temp_low_=kB*temp_low;
309 6 : coeff_=(pres_high-pres_low)/(temp_high-temp_low)/kB;
310 6 : plumed_massert(coeff_!=0,"this should not be possible");
311 6 : const double small_value=(temp_high-pres_low)/1e4;
312 6 : pres_low_=pres_low-small_value; //make sure pres_max is included
313 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);
314 : }
315 : else
316 : {
317 1 : plumed_massert(cut_corner.size()==0,"expected 4 values: "+cc_usage);
318 : }
319 : }
320 :
321 : //print some info
322 9 : log.printf(" running at TEMP=%g and PRESSURE=%g\n",temp0,pres0_);
323 9 : log.printf(" targeting a temperature range from TEMP_MIN=%g to TEMP_MAX=%g\n",temp_min,temp_max);
324 9 : if(temp_min==temp_max)
325 2 : log.printf(" +++ WARNING +++ if you only need a multibaric simulation it is more efficient to set it up with ECV_LINEAR\n");
326 9 : log.printf(" and a pressure range from PRESSURE_MIN=%g to PRESSURE_MAX=%g\n",pres_min,pres_max);
327 9 : if(pres_min==pres_max)
328 2 : log.printf(" +++ WARNING +++ if you only need a multithermal simulation it is more efficient to set it up with ECV_MULTITHERMAL\n");
329 9 : if(!geom_spacing_)
330 1 : log.printf(" -- NO_GEOM_SPACING: inverse temperatures will be linearly spaced\n");
331 9 : if(coeff_!=0)
332 6 : log.printf(" -- CUT_CORNER: ignoring some high temperature and low pressure values\n");
333 9 : }
334 :
335 463 : void ECVmultiThermalBaric::calculateECVs(const double * ene_vol)
336 : {
337 5925 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
338 5462 : ECVs_beta_[k]=derECVs_beta_[k]*ene_vol[0];
339 50075 : for(unsigned i=0; i<derECVs_pres_.size(); i++)
340 49612 : ECVs_pres_[i]=derECVs_pres_[i]*ene_vol[1];
341 : // derivatives are constant, as usual in linear expansions
342 463 : }
343 :
344 18 : const double * ECVmultiThermalBaric::getPntrToECVs(unsigned j)
345 : {
346 18 : plumed_massert(isReady_,"cannot access ECVs before initialization");
347 18 : plumed_massert(j==0 || j==1,getName()+" has only two CVs, the ENERGY and the VOLUME");
348 18 : if(j==0)
349 9 : return &ECVs_beta_[0];
350 : else //if (j==1)
351 9 : return &ECVs_pres_[0];
352 : }
353 :
354 18 : const double * ECVmultiThermalBaric::getPntrToDerECVs(unsigned j)
355 : {
356 18 : plumed_massert(isReady_,"cannot access ECVs before initialization");
357 18 : plumed_massert(j==0 || j==1,getName()+" has only two CVs, the ENERGY and the VOLUME");
358 18 : if(j==0)
359 9 : return &derECVs_beta_[0];
360 : else //if (j==1)
361 9 : return &derECVs_pres_[0];
362 : }
363 :
364 9 : std::vector< std::vector<unsigned> > ECVmultiThermalBaric::getIndex_k() const
365 : {
366 9 : plumed_massert(isReady_ && totNumECVs_>0,"cannot access getIndex_k() of ECV before initialization");
367 : std::vector< std::vector<unsigned> > index_k;
368 9 : if(custom_lambdas_.size()>0)
369 : { //same as default getIndex_k() function
370 2 : plumed_massert(totNumECVs_==custom_lambdas_.size(),"this should not happen");
371 22 : for(unsigned i=0; i<totNumECVs_; i++)
372 40 : index_k.emplace_back(std::vector<unsigned> {i,i});
373 : }
374 : else
375 : {
376 : unsigned i=0;
377 146 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
378 : {
379 139 : const double kB_temp_k=kbt_/(derECVs_beta_[k]*kbt_+1);
380 139 : const double line_k=coeff_*(kB_temp_k-kB_temp_low_)+pres_low_;
381 2594 : for(unsigned kk=0; kk<pres_.size(); kk++)
382 : {
383 2455 : if(coeff_==0 || pres_[kk]>=line_k) //important to be inclusive, thus >=, not just >
384 : {
385 2254 : index_k.emplace_back(std::vector<unsigned> {k,i});
386 2254 : i++;
387 : }
388 : }
389 : }
390 7 : plumed_massert(totNumECVs_==index_k.size(),"this should not happen, is something wrong with CUT_CORNER ?");
391 : }
392 9 : return index_k;
393 0 : }
394 :
395 18 : std::vector<std::string> ECVmultiThermalBaric::getLambdas() const
396 : {
397 18 : if(custom_lambdas_.size()>0)
398 4 : return custom_lambdas_;
399 :
400 14 : plumed_massert(!todoAutomatic_beta_ && !todoAutomatic_pres_,"cannot access lambdas before initializing them");
401 : std::vector<std::string> lambdas;
402 14 : const double kB=getKBoltzmann();
403 292 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
404 : {
405 278 : const double kB_temp_k=kbt_/(derECVs_beta_[k]*kbt_+1);
406 278 : const double line_k=coeff_*(kB_temp_k-kB_temp_low_)+pres_low_;
407 5188 : for(unsigned kk=0; kk<pres_.size(); kk++)
408 : {
409 4910 : if(coeff_==0 || pres_[kk]>=line_k)
410 : {
411 4508 : std::ostringstream subs;
412 4508 : subs<<kB_temp_k/kB<<"_"<<pres_[kk];
413 4508 : lambdas.emplace_back(subs.str());
414 4508 : }
415 : }
416 : }
417 : return lambdas;
418 14 : }
419 :
420 9 : void ECVmultiThermalBaric::initECVs()
421 : {
422 9 : plumed_massert(!isReady_,"initialization should not be called twice");
423 9 : plumed_massert(!todoAutomatic_beta_ && !todoAutomatic_pres_,"this should not happen");
424 9 : totNumECVs_=getLambdas().size(); //slow, but runs only once
425 9 : if(custom_lambdas_.size()>0)
426 : {
427 2 : log.printf(" *%4lu temperatures for %s\n",derECVs_beta_.size(),getName().c_str());
428 2 : log.printf(" *%4lu beta-pressures for %s\n",derECVs_pres_.size(),getName().c_str());
429 2 : log.printf(" -- SET_ALL_TEMP_PRESSURE: total number of temp-pres points is %u\n",totNumECVs_);
430 : }
431 : else
432 : {
433 7 : plumed_massert(derECVs_beta_.size()*pres_.size()>=totNumECVs_,"this should not happen, is something wrong with CUT_CORNER ?");
434 7 : derECVs_pres_.resize(totNumECVs_); //pres is mixed with temp (beta*p*V), thus we need to store all possible
435 : //initialize the derECVs.
436 : //this could be done before and one could avoid storing also beta0, beta_k, etc. but this way the code should be more readable
437 : unsigned i=0;
438 146 : for(unsigned k=0; k<derECVs_beta_.size(); k++)
439 : {
440 139 : const double kB_temp_k=kbt_/(derECVs_beta_[k]*kbt_+1);
441 139 : const double line_k=coeff_*(kB_temp_k-kB_temp_low_)+pres_low_;
442 2594 : for(unsigned kk=0; kk<pres_.size(); kk++)
443 : {
444 2455 : if(coeff_==0 || pres_[kk]>=line_k)
445 : {
446 2254 : derECVs_pres_[i]=(pres_[kk]/kB_temp_k-pres0_/kbt_);
447 2254 : i++;
448 : }
449 : }
450 : }
451 7 : log.printf(" *%4lu temperatures for %s\n",derECVs_beta_.size(),getName().c_str());
452 7 : log.printf(" *%4lu pressures for %s\n",pres_.size(),getName().c_str());
453 7 : if(coeff_!=0)
454 6 : log.printf(" -- CUT_CORNER: %lu temp-pres points were excluded, thus total is %u\n",derECVs_beta_.size()*pres_.size()-totNumECVs_,totNumECVs_);
455 : }
456 9 : ECVs_beta_.resize(derECVs_beta_.size());
457 9 : ECVs_pres_.resize(derECVs_pres_.size());
458 9 : isReady_=true;
459 9 : }
460 :
461 6 : void ECVmultiThermalBaric::initECVs_observ(const std::vector<double>& all_obs_cvs,const unsigned ncv,const unsigned index_j)
462 : {
463 6 : if(todoAutomatic_beta_) //estimate the steps in beta from observations
464 : {
465 2 : plumed_massert(all_obs_cvs.size()%ncv==0 && index_j<ncv,"initECVs_observ parameters are inconsistent");
466 2 : std::vector<double> obs_ene(all_obs_cvs.size()/ncv); //copy only useful observations
467 17 : for(unsigned t=0; t<obs_ene.size(); t++)
468 15 : obs_ene[t]=all_obs_cvs[t*ncv+index_j]+pres0_*all_obs_cvs[t*ncv+index_j+1]; //U=E+pV
469 2 : const unsigned temp_steps=estimateNumSteps(derECVs_beta_[0],derECVs_beta_[1],obs_ene,"TEMP");
470 2 : log.printf(" (spacing is on beta, not on temperature)\n");
471 4 : derECVs_beta_=getSteps(derECVs_beta_[0],derECVs_beta_[1],temp_steps,"TEMP",geom_spacing_,1./kbt_);
472 2 : todoAutomatic_beta_=false;
473 : }
474 6 : if(todoAutomatic_pres_) //estimate the steps in pres from observations
475 : {
476 2 : plumed_massert(all_obs_cvs.size()%ncv==0 && index_j+1<ncv,"initECVs_observ parameters are inconsistent");
477 2 : std::vector<double> obs_vol(all_obs_cvs.size()/ncv); //copy only useful observations
478 17 : for(unsigned t=0; t<obs_vol.size(); t++)
479 15 : obs_vol[t]=all_obs_cvs[t*ncv+index_j+1];
480 2 : const unsigned pres_steps=estimateNumSteps((pres_[0]-pres0_)/kbt_,(pres_[1]-pres0_)/kbt_,obs_vol,"PRESSURE");
481 2 : log.printf(" (spacing is in beta0 units)\n");
482 4 : pres_=getSteps(pres_[0],pres_[1],pres_steps,"PRESSURE",false,0);
483 2 : todoAutomatic_pres_=false;
484 : }
485 6 : initECVs();
486 6 : calculateECVs(&all_obs_cvs[index_j]);
487 6 : }
488 :
489 3 : void ECVmultiThermalBaric::initECVs_restart(const std::vector<std::string>& lambdas)
490 : {
491 3 : std::size_t pos=lambdas[0].find("_");
492 3 : plumed_massert(pos!=std::string::npos,"this should not happen, two CVs are used in "+getName()+", not less");
493 3 : pos=lambdas[0].find("_",pos+1);
494 3 : plumed_massert(pos==std::string::npos,"this should not happen, two CVs are used in "+getName()+", not more");
495 :
496 230 : auto getPres=[&lambdas](const unsigned i) {return lambdas[i].substr(lambdas[i].find("_")+1);};
497 3 : if(todoAutomatic_pres_)
498 : {
499 : unsigned pres_steps=1;
500 2 : std::string pres_min=getPres(0);
501 20 : for(unsigned i=1; i<lambdas.size(); i++) //pres is second, thus increas by 1
502 : {
503 20 : if(getPres(i)==pres_min)
504 : break;
505 18 : pres_steps++;
506 : }
507 4 : pres_=getSteps(pres_[0],pres_[1],pres_steps,"PRESSURE",false,0);
508 2 : todoAutomatic_pres_=false;
509 : }
510 3 : if(todoAutomatic_beta_)
511 : {
512 : unsigned temp_steps=1;
513 2 : std::string pres_max=getPres(pres_.size()-1);
514 208 : for(unsigned i=pres_.size(); i<lambdas.size(); i++)
515 : { //even if CUT_CORNER, the max pressures are all present, for each temp
516 206 : if(getPres(i)==pres_max)
517 24 : temp_steps++;
518 : }
519 4 : derECVs_beta_=getSteps(derECVs_beta_[0],derECVs_beta_[1],temp_steps,"TEMP",geom_spacing_,1./kbt_);
520 2 : todoAutomatic_beta_=false;
521 : }
522 3 : std::vector<std::string> myLambdas=getLambdas();
523 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";
524 3 : plumed_massert(std::equal(myLambdas.begin(),myLambdas.end(),lambdas.begin()),"RESTART - mismatch in lambda values of "+getName());
525 :
526 3 : initECVs();
527 3 : }
528 :
529 : }
530 : }
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