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/ActionWithArguments.h"
      24             : #include "core/ActionRegister.h"
      25             : 
      26             : namespace PLMD {
      27             : namespace generic {
      28             : 
      29             : //+PLUMEDOC PRINTANALYSIS PRINT
      30             : /*
      31             : Print quantities to a file.
      32             : 
      33             : This directive can be used multiple times
      34             : in the input so you can print files with different strides or print different quantities
      35             : to different files.  You can control the buffering of output using the \subpage FLUSH keyword.
      36             : Output file is either appended or backed up depending on the presence of the \ref RESTART action.
      37             : A per-action `RESTART` keyword can be used as well.
      38             : 
      39             : Notice that printing happens in the so-called "update" phase. This implies that printing
      40             : is affected by the presence of \ref UPDATE_IF actions. In addition, one might decide to start
      41             : and stop printing at preassigned values of time using the `UPDATE_FROM` and `UPDATE_UNTIL` keywords.
      42             : Keep into account that even on steps when the action is not updated (and thus the file is not printed)
      43             : the argument will be activated. In other words, if you use `UPDATE_FROM` to start printing at a given time,
      44             : the collective variables this PRINT statement depends on will be computed also before that time.
      45             : 
      46             : \par Examples
      47             : 
      48             : The following input instructs plumed to print the distance between atoms 3 and 5 on a file
      49             : called COLVAR every 10 steps, and the distance and total energy on a file called COLVAR_ALL
      50             : every 1000 steps.
      51             : \plumedfile
      52             : # compute distance:
      53             : distance: DISTANCE ATOMS=2,5
      54             : # compute total energy (potential)
      55             : energy: ENERGY
      56             : # print distance on a file
      57             : PRINT ARG=distance          STRIDE=10   FILE=COLVAR
      58             : # print both variables on another file
      59             : PRINT ARG=distance,energy   STRIDE=1000 FILE=COLVAR_ALL
      60             : \endplumedfile
      61             : 
      62             : Notice that \ref DISTANCE and \ref ENERGY are computed respectively every 10 and 1000 steps, that is
      63             : only when required.
      64             : 
      65             : */
      66             : //+ENDPLUMEDOC
      67             : 
      68             : class Print :
      69             :   public ActionPilot,
      70             :   public ActionWithArguments
      71             : {
      72             :   std::string file;
      73             :   OFile ofile;
      74             :   std::string fmt;
      75             : // small internal utility
      76             : /////////////////////////////////////////
      77             : // these are crazy things just for debug:
      78             : // they allow to change regularly the
      79             : // printed argument
      80             :   int rotate;
      81             :   int rotateCountdown;
      82             :   int rotateLast;
      83             :   std::vector<Value*> rotateArguments;
      84             : /////////////////////////////////////////
      85             : public:
      86      225707 :   void calculate() override {}
      87             :   void prepare() override;
      88             :   std::string writeInGraph() const override;
      89             :   explicit Print(const ActionOptions&);
      90             :   static void registerKeywords(Keywords& keys);
      91      225585 :   void apply() override {}
      92             :   void update() override;
      93             :   ~Print();
      94             : };
      95             : 
      96             : PLUMED_REGISTER_ACTION(Print,"PRINT")
      97             : 
      98        1126 : void Print::registerKeywords(Keywords& keys) {
      99        1126 :   Action::registerKeywords(keys);
     100        1126 :   ActionPilot::registerKeywords(keys);
     101        1126 :   ActionWithArguments::registerKeywords(keys);
     102        2252 :   keys.addInputKeyword("compulsory","ARG","scalar/vector/matrix","the labels of the values that you would like to print to the file");
     103        2252 :   keys.add("compulsory","STRIDE","1","the frequency with which the quantities of interest should be output");
     104        2252 :   keys.add("optional","FILE","the name of the file on which to output these quantities");
     105        2252 :   keys.add("optional","FMT","the format that should be used to output real numbers");
     106        2252 :   keys.add("hidden","_ROTATE","some funky thing implemented by GBussi");
     107        1126 :   keys.use("RESTART");
     108        1126 :   keys.use("UPDATE_FROM");
     109        1126 :   keys.use("UPDATE_UNTIL");
     110        1126 : }
     111             : 
     112        1124 : Print::Print(const ActionOptions&ao):
     113             :   Action(ao),
     114             :   ActionPilot(ao),
     115             :   ActionWithArguments(ao),
     116        1124 :   fmt("%f"),
     117        2248 :   rotate(0)
     118             : {
     119        1124 :   ofile.link(*this);
     120        2248 :   parse("FILE",file);
     121        1124 :   if(file.length()>0) {
     122        1124 :     ofile.open(file);
     123        1124 :     log.printf("  on file %s\n",file.c_str());
     124             :   } else {
     125           0 :     log.printf("  on plumed log file\n");
     126           0 :     ofile.link(log);
     127             :   }
     128        1124 :   parse("FMT",fmt);
     129        1124 :   fmt=" "+fmt;
     130        1124 :   log.printf("  with format %s\n",fmt.c_str());
     131        7415 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) {
     132        6291 :     ofile.setupPrintValue( getPntrToArgument(i) );
     133        6291 :     getPntrToArgument(i)->buildDataStore(true);
     134             :   }
     135             : /////////////////////////////////////////
     136             : // these are crazy things just for debug:
     137             : // they allow to change regularly the
     138             : // printed argument
     139        1124 :   parse("_ROTATE",rotate);
     140        1124 :   if(rotate>0) {
     141           1 :     rotateCountdown=rotate;
     142           4 :     for(unsigned i=0; i<getNumberOfArguments(); ++i) rotateArguments.push_back( getPntrToArgument(i) );
     143           1 :     std::vector<Value*> a(1,rotateArguments[0]);
     144           1 :     requestArguments(std::vector<Value*>(1,rotateArguments[0]));
     145           1 :     rotateLast=0;
     146             :   }
     147             : /////////////////////////////////////////
     148        1124 :   checkRead();
     149        1124 : }
     150             : 
     151           8 : std::string Print::writeInGraph() const {
     152          16 :   return getName() + "\n" + "FILE=" + file;
     153             : }
     154             : 
     155      225851 : void Print::prepare() {
     156             : /////////////////////////////////////////
     157             : // these are crazy things just for debug:
     158             : // they allow to change regularly the
     159             : // printed argument
     160      225851 :   if(rotate>0) {
     161           5 :     rotateCountdown--;
     162           5 :     if(rotateCountdown==0) {
     163           2 :       rotateCountdown=rotate;
     164           2 :       rotateLast++;
     165           2 :       rotateLast%=rotateArguments.size();
     166           4 :       requestArguments(std::vector<Value*>(1,rotateArguments[rotateLast]));
     167             :     }
     168             :   }
     169             : /////////////////////////////////////////
     170      225851 : }
     171             : 
     172      218413 : void Print::update() {
     173      218413 :   ofile.fmtField(" %f");
     174      218413 :   ofile.printField("time",getTime());
     175      766629 :   for(unsigned i=0; i<getNumberOfArguments(); i++) {
     176      548216 :     ofile.fmtField(fmt); getPntrToArgument(i)->print( ofile );
     177             :   }
     178      218413 :   ofile.printField();
     179      218413 : }
     180             : 
     181        2248 : Print::~Print() {
     182        2248 : }
     183             : 
     184             : }
     185             : 
     186             : 
     187             : }