Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2019 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             : using namespace std;
      29             : 
      30             : namespace PLMD {
      31             : namespace generic {
      32             : 
      33             : //+PLUMEDOC PRINTANALYSIS DUMPDERIVATIVES
      34             : /*
      35             : Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases).
      36             : 
      37             : For a CV this line in input instructs plumed to print the derivative of the CV with respect to the atom positions
      38             : and the cell vectors (virial-like form).  In contrast, for a function or bias the derivative with respect to the input "CVs"
      39             : will be output.  This command is most often used to test whether or not analytic derivatives have been implemented correctly.  This
      40             : can be done by outputting the derivatives calculated analytically and numerically.  You can control the buffering of output using the \ref FLUSH keyword.
      41             : 
      42             : \par Examples
      43             : 
      44             : The following input instructs plumed to write a file called deriv that contains both the
      45             : analytical and numerical derivatives of the distance between atoms 1 and 2.
      46             : \plumedfile
      47             : DISTANCE ATOMS=1,2 LABEL=distance
      48             : DISTANCE ATOMS=1,2 LABEL=distanceN NUMERICAL_DERIVATIVES
      49             : DUMPDERIVATIVES ARG=distance,distanceN STRIDE=1 FILE=deriv
      50             : \endplumedfile
      51             : 
      52             : (See also \ref DISTANCE)
      53             : 
      54             : */
      55             : //+ENDPLUMEDOC
      56             : 
      57             : class DumpDerivatives :
      58             :   public ActionPilot,
      59             :   public ActionWithArguments
      60             : {
      61             :   string file;
      62             :   string fmt;
      63             :   OFile of;
      64             : public:
      65       11880 :   void calculate() override {}
      66             :   explicit DumpDerivatives(const ActionOptions&);
      67             :   static void registerKeywords(Keywords& keys);
      68       11850 :   void apply() override {}
      69             :   void update() override;
      70             :   ~DumpDerivatives();
      71             : };
      72             : 
      73        8294 : PLUMED_REGISTER_ACTION(DumpDerivatives,"DUMPDERIVATIVES")
      74             : 
      75         232 : void DumpDerivatives::registerKeywords(Keywords& keys) {
      76         232 :   Action::registerKeywords(keys);
      77         232 :   ActionPilot::registerKeywords(keys);
      78         232 :   ActionWithArguments::registerKeywords(keys);
      79         464 :   keys.use("ARG");
      80        1160 :   keys.add("compulsory","STRIDE","1","the frequency with which the derivatives should be output");
      81         928 :   keys.add("compulsory","FILE","the name of the file on which to output the derivatives");
      82        1160 :   keys.add("compulsory","FMT","%15.10f","the format with which the derivatives should be output");
      83         464 :   keys.use("RESTART");
      84         464 :   keys.use("UPDATE_FROM");
      85         464 :   keys.use("UPDATE_UNTIL");
      86         232 : }
      87             : 
      88         231 : DumpDerivatives::DumpDerivatives(const ActionOptions&ao):
      89             :   Action(ao),
      90             :   ActionPilot(ao),
      91             :   ActionWithArguments(ao),
      92         462 :   fmt("%15.10f")
      93             : {
      94         462 :   parse("FILE",file);
      95         231 :   if( file.length()==0 ) error("name of output file was not specified");
      96         462 :   parse("FMT",fmt);
      97         462 :   fmt=" "+fmt;
      98         231 :   of.link(*this);
      99         231 :   of.open(file);
     100         231 :   log.printf("  on file %s\n",file.c_str());
     101         231 :   log.printf("  with format %s\n",fmt.c_str());
     102             :   unsigned nargs=getNumberOfArguments();
     103         231 :   if( nargs==0 ) error("no arguments specified");
     104         231 :   (getPntrToArgument(0)->getPntrToAction())->turnOnDerivatives();
     105         231 :   unsigned npar=getPntrToArgument(0)->getNumberOfDerivatives();
     106         231 :   if( npar==0 ) error("one or more arguments has no derivatives");
     107         524 :   for(unsigned i=1; i<nargs; i++) {
     108         524 :     (getPntrToArgument(i)->getPntrToAction())->turnOnDerivatives();
     109         524 :     if( npar!=getPntrToArgument(i)->getNumberOfDerivatives() ) error("the number of derivatives must be the same in all values being dumped");
     110             :   }
     111         231 :   checkRead();
     112         231 : }
     113             : 
     114             : 
     115       11835 : void DumpDerivatives::update() {
     116       11835 :   unsigned npar=getPntrToArgument(0)->getNumberOfDerivatives();
     117      804908 :   for(unsigned ipar=0; ipar<npar; ipar++) {
     118     1586146 :     of.fmtField(" %f");
     119     1586146 :     of.printField("time",getTime());
     120     1586146 :     of.printField("parameter",(int)ipar);
     121     3768083 :     for(unsigned i=0; i<getNumberOfArguments(); i++) {
     122     2975010 :       of.fmtField(fmt);
     123     2975010 :       of.printField(getPntrToArgument(i)->getName(),getPntrToArgument(i)->getDerivative(ipar) );
     124             :     }
     125      793073 :     of.printField();
     126             :   }
     127       11835 : }
     128             : 
     129         924 : DumpDerivatives::~DumpDerivatives() {
     130         462 : }
     131             : 
     132             : }
     133             : 
     134             : 
     135        5874 : }