Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2018 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             : \verbatim
      48             : DISTANCE ATOM=1,2 LABEL=distance
      49             : DUMPFORCES ARG=distance STRIDE=1 FILE=forces
      50             : \endverbatim
      51             : 
      52             : (See also \ref DISTANCE)
      53             : 
      54             : */
      55             : //+ENDPLUMEDOC
      56             : 
      57             : class DumpForces :
      58             :   public ActionPilot,
      59             :   public ActionWithArguments
      60             : {
      61             :   string file;
      62             :   string fmt;
      63             :   OFile of;
      64             : public:
      65         348 :   void calculate() {}
      66             :   explicit DumpForces(const ActionOptions&);
      67             :   static void registerKeywords(Keywords& keys);
      68         348 :   void apply() {}
      69             :   void update();
      70             :   ~DumpForces();
      71             : };
      72             : 
      73        2543 : PLUMED_REGISTER_ACTION(DumpForces,"DUMPFORCES")
      74             : 
      75          21 : void DumpForces::registerKeywords(Keywords& keys) {
      76          21 :   Action::registerKeywords(keys);
      77          21 :   ActionPilot::registerKeywords(keys);
      78          21 :   ActionWithArguments::registerKeywords(keys);
      79          21 :   keys.use("ARG");
      80          21 :   keys.add("compulsory","STRIDE","1","the frequency with which the forces should be output");
      81          21 :   keys.add("compulsory","FILE","the name of the file on which to output the forces");
      82          21 :   keys.add("compulsory","FMT","%15.10f","the format with which the derivatives should be output");
      83          21 :   keys.use("RESTART");
      84          21 :   keys.use("UPDATE_FROM");
      85          21 :   keys.use("UPDATE_UNTIL");
      86          21 : }
      87             : 
      88          20 : DumpForces::DumpForces(const ActionOptions&ao):
      89             :   Action(ao),
      90             :   ActionPilot(ao),
      91             :   ActionWithArguments(ao),
      92          20 :   fmt("%15.10f")
      93             : {
      94          20 :   parse("FILE",file);
      95          20 :   if( file.length()==0 ) error("name of file was not specified");
      96          20 :   parse("FMT",fmt);
      97          20 :   fmt=" "+fmt;
      98          20 :   of.link(*this);
      99          20 :   of.open(file);
     100          20 :   log.printf("  on file %s\n",file.c_str());
     101          20 :   log.printf("  with format %s\n",fmt.c_str());
     102          20 :   if( getNumberOfArguments()==0 ) error("no arguments have been specified");
     103          20 :   checkRead();
     104          20 : }
     105             : 
     106             : 
     107         348 : void DumpForces::update() {
     108         348 :   of.fmtField(" %f");
     109         348 :   of.printField("time",getTime());
     110        4740 :   for(unsigned i=0; i<getNumberOfArguments(); i++) {
     111        4392 :     of.fmtField(fmt);
     112        4392 :     of.printField(getPntrToArgument(i)->getName(),getPntrToArgument(i)->getForce());
     113             :   }
     114         348 :   of.printField();
     115         348 : }
     116             : 
     117          60 : DumpForces::~DumpForces() {
     118          60 : }
     119             : 
     120             : }
     121             : 
     122             : 
     123        2523 : }