Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed is free software: you can redistribute it and/or modify
      10             :    it under the terms of the GNU Lesser General Public License as published by
      11             :    the Free Software Foundation, either version 3 of the License, or
      12             :    (at your option) any later version.
      13             : 
      14             :    plumed is distributed in the hope that it will be useful,
      15             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      16             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      17             :    GNU Lesser General Public License for more details.
      18             : 
      19             :    You should have received a copy of the GNU Lesser General Public License
      20             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #include "core/ActionPilot.h"
      23             : #include "core/ActionWithValue.h"
      24             : #include "core/ActionWithArguments.h"
      25             : #include "core/ActionRegister.h"
      26             : #include "tools/File.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace generic {
      30             : 
      31             : //+PLUMEDOC PRINTANALYSIS DUMPDERIVATIVES
      32             : /*
      33             : Dump the derivatives with respect to the input parameters for scalar values (generally CVs, functions or biases).
      34             : 
      35             : You can use this command to output the derivatives of a scalar with respect to whatever input parameters are used to
      36             : calculate that scalar.  For example, the following input instructs plumed to write a file called deriv that contains both the
      37             : analytical and numerical derivatives of the distance between atoms 1 and 2.
      38             : 
      39             : ```plumed
      40             : distance: DISTANCE ATOMS=1,2
      41             : distanceN: DISTANCE ATOMS=1,2 NUMERICAL_DERIVATIVES
      42             : DUMPDERIVATIVES ARG=distance,distanceN STRIDE=1 FILE=deriv
      43             : ```
      44             : 
      45             : This input outputs the derivative of the distance with respect to the atom positions and the cell vectors (virial-like form).
      46             : It will thus output 15 deriatives for the two quantities output - the derivatives with respect to the x,y and z components of the input atoms
      47             : and the 9 components of the virial.
      48             : 
      49             : By contast the following input will only output 1 derivative; namely, the derivative of the switching function, `f`, with respect to the input distance, `d`.
      50             : 
      51             : ```plumed
      52             : d: DISTANCE ATOMS=1,2
      53             : f: LESS_THAN ARG=d SWITCH={RATIONAL R_0=0.2}
      54             : DUMPDERIVATIVES ARG=f STRIDE=1 FILE=deriv
      55             : ```
      56             : 
      57             : __You can only use this command to output the derivatives of rank 0 (scalar) values. You cannot use it to output derivatives of vector, matrix of function values.__
      58             : 
      59             : */
      60             : //+ENDPLUMEDOC
      61             : 
      62             : class DumpDerivatives :
      63             :   public ActionPilot,
      64             :   public ActionWithArguments {
      65             :   std::string file;
      66             :   std::string fmt;
      67             :   OFile of;
      68             : public:
      69       12418 :   void calculate() override {}
      70             :   explicit DumpDerivatives(const ActionOptions&);
      71             :   static void registerKeywords(Keywords& keys);
      72       12376 :   void apply() override {}
      73             :   void update() override;
      74             :   ~DumpDerivatives();
      75             : };
      76             : 
      77             : PLUMED_REGISTER_ACTION(DumpDerivatives,"DUMPDERIVATIVES")
      78             : 
      79         267 : void DumpDerivatives::registerKeywords(Keywords& keys) {
      80         267 :   Action::registerKeywords(keys);
      81         267 :   ActionPilot::registerKeywords(keys);
      82         267 :   ActionWithArguments::registerKeywords(keys);
      83         534 :   keys.addInputKeyword("compulsory","ARG","scalar","the labels of the values whose derivatives should be output");
      84         267 :   keys.add("compulsory","STRIDE","1","the frequency with which the derivatives should be output");
      85         267 :   keys.add("compulsory","FILE","the name of the file on which to output the derivatives");
      86         267 :   keys.add("compulsory","FMT","%15.10f","the format with which the derivatives should be output");
      87         267 :   keys.use("RESTART");
      88         267 :   keys.use("UPDATE_FROM");
      89         267 :   keys.use("UPDATE_UNTIL");
      90         267 : }
      91             : 
      92         265 : DumpDerivatives::DumpDerivatives(const ActionOptions&ao):
      93             :   Action(ao),
      94             :   ActionPilot(ao),
      95             :   ActionWithArguments(ao),
      96         265 :   fmt("%15.10f") {
      97         530 :   parse("FILE",file);
      98         265 :   if( file.length()==0 ) {
      99           0 :     error("name of output file was not specified");
     100             :   }
     101         265 :   parse("FMT",fmt);
     102         265 :   fmt=" "+fmt;
     103         265 :   of.link(*this);
     104         265 :   of.open(file);
     105         265 :   log.printf("  on file %s\n",file.c_str());
     106         265 :   log.printf("  with format %s\n",fmt.c_str());
     107             :   unsigned nargs=getNumberOfArguments();
     108         265 :   if( nargs==0 ) {
     109           0 :     error("no arguments specified");
     110             :   }
     111         265 :   (getPntrToArgument(0)->getPntrToAction())->turnOnDerivatives();
     112         265 :   if( getPntrToArgument(0)->getRank()>0 ) {
     113           0 :     error("cannot dump derivatives of non-scalar objects");
     114             :   }
     115         265 :   unsigned npar=getPntrToArgument(0)->getNumberOfDerivatives();
     116         265 :   if( npar==0 ) {
     117           0 :     error("one or more arguments has no derivatives");
     118             :   }
     119         858 :   for(unsigned i=1; i<nargs; i++) {
     120         593 :     (getPntrToArgument(i)->getPntrToAction())->turnOnDerivatives();
     121         593 :     if( getPntrToArgument(i)->getRank()>0 ) {
     122           0 :       error("cannot dump derivatives of non-scalar objects");
     123             :     }
     124         593 :     if( npar!=getPntrToArgument(i)->getNumberOfDerivatives() ) {
     125           0 :       error("the number of derivatives must be the same in all values being dumped");
     126             :     }
     127             :   }
     128         265 :   checkRead();
     129         265 : }
     130             : 
     131             : 
     132        9191 : void DumpDerivatives::update() {
     133        9191 :   unsigned npar=getPntrToArgument(0)->getNumberOfDerivatives();
     134      708454 :   for(unsigned ipar=0; ipar<npar; ipar++) {
     135      699263 :     of.fmtField(" %f");
     136      699263 :     of.printField("time",getTime());
     137      699263 :     of.printField("parameter",(int)ipar);
     138     3474279 :     for(unsigned i=0; i<getNumberOfArguments(); i++) {
     139     2775016 :       of.fmtField(fmt);
     140     2775016 :       of.printField(getPntrToArgument(i)->getName(),getPntrToArgument(i)->getDerivative(ipar) );
     141             :     }
     142      699263 :     of.printField();
     143             :   }
     144        9191 : }
     145             : 
     146         530 : DumpDerivatives::~DumpDerivatives() {
     147         530 : }
     148             : 
     149             : }
     150             : 
     151             : 
     152             : }