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             : 
      26             : using namespace std;
      27             : 
      28             : namespace PLMD {
      29             : namespace generic {
      30             : 
      31             : //+PLUMEDOC PRINTANALYSIS PRINT
      32             : /*
      33             : Print quantities to a file.
      34             : 
      35             : This directive can be used multiple times
      36             : in the input so you can print files with different strides or print different quantities
      37             : to different files.  You can control the buffering of output using the \subpage FLUSH keyword.
      38             : Output file is either appended or backed up depending on the presence of the \ref RESTART action.
      39             : A per-action `RESTART` keyword can be used as well.
      40             : 
      41             : Notice that printing happens in the so-called "update" phase. This implies that printing
      42             : is affected by the presence of \ref UPDATE_IF actions. In addition, one might decide to start
      43             : and stop printing at preassigned values of time using the `UPDATE_FROM` and `UPDATE_UNTIL` keywords.
      44             : Keep into account that even on steps when the action is not updated (and thus the file is not printed)
      45             : the argument will be activated. In other words, if you use `UPDATE_FROM` to start printing at a given time,
      46             : the collective variables this PRINT statement depends on will be computed also before that time.
      47             : 
      48             : \par Examples
      49             : 
      50             : The following input instructs plumed to print the distance between atoms 3 and 5 on a file
      51             : called COLVAR every 10 steps, and the distance and total energy on a file called COLVAR_ALL
      52             : every 1000 steps.
      53             : \plumedfile
      54             : # compute distance:
      55             : distance: DISTANCE ATOMS=2,5
      56             : # compute total energy (potential)
      57             : energy: ENERGY
      58             : # print distance on a file
      59             : PRINT ARG=distance          STRIDE=10   FILE=COLVAR
      60             : # print both variables on another file
      61             : PRINT ARG=distance,energy   STRIDE=1000 FILE=COLVAR_ALL
      62             : \endplumedfile
      63             : 
      64             : Notice that \ref DISTANCE and \ref ENERGY are computed respectively every 10 and 1000 steps, that is
      65             : only when required.
      66             : 
      67             : */
      68             : //+ENDPLUMEDOC
      69             : 
      70             : class Print :
      71             :   public ActionPilot,
      72             :   public ActionWithArguments
      73             : {
      74             :   string file;
      75             :   OFile ofile;
      76             :   string fmt;
      77             : // small internal utility
      78             : /////////////////////////////////////////
      79             : // these are crazy things just for debug:
      80             : // they allow to change regularly the
      81             : // printed argument
      82             :   int rotate;
      83             :   int rotateCountdown;
      84             :   int rotateLast;
      85             :   vector<Value*> rotateArguments;
      86             : /////////////////////////////////////////
      87             : public:
      88       35333 :   void calculate() override {}
      89             :   void prepare() override;
      90             :   explicit Print(const ActionOptions&);
      91             :   static void registerKeywords(Keywords& keys);
      92       35225 :   void apply() override {}
      93             :   void update() override;
      94             :   ~Print();
      95             : };
      96             : 
      97        9220 : PLUMED_REGISTER_ACTION(Print,"PRINT")
      98             : 
      99         695 : void Print::registerKeywords(Keywords& keys) {
     100         695 :   Action::registerKeywords(keys);
     101         695 :   ActionPilot::registerKeywords(keys);
     102         695 :   ActionWithArguments::registerKeywords(keys);
     103        1390 :   keys.use("ARG");
     104        3475 :   keys.add("compulsory","STRIDE","1","the frequency with which the quantities of interest should be output");
     105        2780 :   keys.add("optional","FILE","the name of the file on which to output these quantities");
     106        2780 :   keys.add("optional","FMT","the format that should be used to output real numbers");
     107        2780 :   keys.add("hidden","_ROTATE","some funky thing implemented by GBussi");
     108        1390 :   keys.use("RESTART");
     109        1390 :   keys.use("UPDATE_FROM");
     110        1390 :   keys.use("UPDATE_UNTIL");
     111         695 : }
     112             : 
     113         694 : Print::Print(const ActionOptions&ao):
     114             :   Action(ao),
     115             :   ActionPilot(ao),
     116             :   ActionWithArguments(ao),
     117             :   fmt("%f"),
     118        1388 :   rotate(0)
     119             : {
     120         694 :   ofile.link(*this);
     121        1388 :   parse("FILE",file);
     122         694 :   if(file.length()>0) {
     123         694 :     ofile.open(file);
     124         694 :     log.printf("  on file %s\n",file.c_str());
     125             :   } else {
     126           0 :     log.printf("  on plumed log file\n");
     127           0 :     ofile.link(log);
     128             :   }
     129        1388 :   parse("FMT",fmt);
     130        1388 :   fmt=" "+fmt;
     131         694 :   log.printf("  with format %s\n",fmt.c_str());
     132       10274 :   for(unsigned i=0; i<getNumberOfArguments(); ++i) ofile.setupPrintValue( getPntrToArgument(i) );
     133             : /////////////////////////////////////////
     134             : // these are crazy things just for debug:
     135             : // they allow to change regularly the
     136             : // printed argument
     137        1388 :   parse("_ROTATE",rotate);
     138         694 :   if(rotate>0) {
     139           1 :     rotateCountdown=rotate;
     140          11 :     for(unsigned i=0; i<getNumberOfArguments(); ++i) rotateArguments.push_back( getPntrToArgument(i) );
     141           1 :     vector<Value*> a(1,rotateArguments[0]);
     142           2 :     requestArguments(vector<Value*>(1,rotateArguments[0]));
     143           1 :     rotateLast=0;
     144             :   }
     145             : /////////////////////////////////////////
     146         694 :   checkRead();
     147         694 : }
     148             : 
     149       35456 : void Print::prepare() {
     150             : /////////////////////////////////////////
     151             : // these are crazy things just for debug:
     152             : // they allow to change regularly the
     153             : // printed argument
     154       35456 :   if(rotate>0) {
     155           5 :     rotateCountdown--;
     156           5 :     if(rotateCountdown==0) {
     157           2 :       rotateCountdown=rotate;
     158           2 :       rotateLast++;
     159           2 :       rotateLast%=rotateArguments.size();
     160           6 :       requestArguments(vector<Value*>(1,rotateArguments[rotateLast]));
     161             :     }
     162             :   }
     163             : /////////////////////////////////////////
     164       35456 : }
     165             : 
     166       34606 : void Print::update() {
     167       69212 :   ofile.fmtField(" %f");
     168       69212 :   ofile.printField("time",getTime());
     169      203701 :   for(unsigned i=0; i<getNumberOfArguments(); i++) {
     170      169095 :     ofile.fmtField(fmt);
     171      338190 :     ofile.printField( getPntrToArgument(i), getArgument(i) );
     172             :   }
     173       34606 :   ofile.printField();
     174       34606 : }
     175             : 
     176        3470 : Print::~Print() {
     177        1388 : }
     178             : 
     179             : }
     180             : 
     181             : 
     182        5874 : }