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/ActionWithArguments.h"
      24             : #include "core/ActionRegister.h"
      25             : #include "tools/File.h"
      26             : 
      27             : using namespace std;
      28             : 
      29             : namespace PLMD {
      30             : namespace generic {
      31             : 
      32             : //+PLUMEDOC PRINTANALYSIS DUMPFORCES
      33             : /*
      34             : Dump the force acting on one of a values in a file.
      35             : 
      36             : For a CV this command will dump
      37             : the force on the CV itself. Be aware that in order to have the forces on the atoms
      38             : you should multiply the output from this argument by the output from DUMPDERIVATIVES.
      39             : Furthermore, also note that you can output the forces on multiple quantities simultaneously
      40             : by specifying more than one argument. You can control the buffering of output using the \ref FLUSH keyword.
      41             : 
      42             : 
      43             : \par Examples
      44             : 
      45             : The following input instructs plumed to write a file called forces that contains
      46             : the force acting on the distance between atoms 1 and 2.
      47             : \plumedfile
      48             : DISTANCE ATOMS=1,2 LABEL=distance
      49             : DUMPFORCES ARG=distance STRIDE=1 FILE=forces
      50             : \endplumedfile
      51             : 
      52             : */
      53             : //+ENDPLUMEDOC
      54             : 
      55             : class DumpForces :
      56             :   public ActionPilot,
      57             :   public ActionWithArguments
      58             : {
      59             :   string file;
      60             :   string fmt;
      61             :   OFile of;
      62             : public:
      63         400 :   void calculate() override {}
      64             :   explicit DumpForces(const ActionOptions&);
      65             :   static void registerKeywords(Keywords& keys);
      66         400 :   void apply() override {}
      67             :   void update() override;
      68             :   ~DumpForces();
      69             : };
      70             : 
      71        7888 : PLUMED_REGISTER_ACTION(DumpForces,"DUMPFORCES")
      72             : 
      73          29 : void DumpForces::registerKeywords(Keywords& keys) {
      74          29 :   Action::registerKeywords(keys);
      75          29 :   ActionPilot::registerKeywords(keys);
      76          29 :   ActionWithArguments::registerKeywords(keys);
      77          58 :   keys.use("ARG");
      78         145 :   keys.add("compulsory","STRIDE","1","the frequency with which the forces should be output");
      79         116 :   keys.add("compulsory","FILE","the name of the file on which to output the forces");
      80         145 :   keys.add("compulsory","FMT","%15.10f","the format with which the derivatives should be output");
      81          58 :   keys.use("RESTART");
      82          58 :   keys.use("UPDATE_FROM");
      83          58 :   keys.use("UPDATE_UNTIL");
      84          29 : }
      85             : 
      86          28 : DumpForces::DumpForces(const ActionOptions&ao):
      87             :   Action(ao),
      88             :   ActionPilot(ao),
      89             :   ActionWithArguments(ao),
      90          56 :   fmt("%15.10f")
      91             : {
      92          56 :   parse("FILE",file);
      93          28 :   if( file.length()==0 ) error("name of file was not specified");
      94          56 :   parse("FMT",fmt);
      95          56 :   fmt=" "+fmt;
      96          28 :   of.link(*this);
      97          28 :   of.open(file);
      98          28 :   log.printf("  on file %s\n",file.c_str());
      99          28 :   log.printf("  with format %s\n",fmt.c_str());
     100          28 :   if( getNumberOfArguments()==0 ) error("no arguments have been specified");
     101          28 :   checkRead();
     102          28 : }
     103             : 
     104             : 
     105         400 : void DumpForces::update() {
     106         800 :   of.fmtField(" %f");
     107         800 :   of.printField("time",getTime());
     108        4992 :   for(unsigned i=0; i<getNumberOfArguments(); i++) {
     109        4592 :     of.fmtField(fmt);
     110        4592 :     of.printField(getPntrToArgument(i)->getName(),getPntrToArgument(i)->getForce());
     111             :   }
     112         400 :   of.printField();
     113         400 : }
     114             : 
     115         112 : DumpForces::~DumpForces() {
     116          56 : }
     117             : 
     118             : }
     119             : 
     120             : 
     121        5874 : }