Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2019 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/Action.h"
      23             : #include "core/ActionAnyorder.h"
      24             : #include "core/ActionRegister.h"
      25             : #include "core/PlumedMain.h"
      26             : #include "tools/Exception.h"
      27             : 
      28             : using namespace std;
      29             : 
      30             : namespace PLMD {
      31             : namespace generic {
      32             : 
      33             : //+PLUMEDOC GENERIC INCLUDE
      34             : /*
      35             : Includes an external input file, similar to "#include" in C preprocessor.
      36             : 
      37             : Useful to split very large plumed.dat files. Notice that in PLUMED 2.4 this action
      38             : cannot be used before the initial setup part of the file (e.g. in the part with \ref UNITS, \ref MOLINFO, etc).
      39             : As of PLUMED 2.5, \ref INCLUDE can be used in any position of the file.
      40             : 
      41             : \par Examples
      42             : 
      43             : This input:
      44             : \plumedfile
      45             : c1: COM ATOMS=1-100
      46             : c2: COM ATOMS=101-202
      47             : d: DISTANCE ATOMS=c1,c2
      48             : PRINT ARG=d
      49             : \endplumedfile
      50             : can be replaced with this input:
      51             : \plumedfile
      52             : INCLUDE FILE=pippo.dat
      53             : d: DISTANCE ATOMS=c1,c2
      54             : PRINT ARG=d
      55             : \endplumedfile
      56             : where the content of file pippo.dat is
      57             : \plumedfile
      58             : #SETTINGS FILENAME=pippo.dat
      59             : # this is pippo.dat
      60             : c1: COM ATOMS=1-100
      61             : c2: COM ATOMS=101-202
      62             : \endplumedfile
      63             : 
      64             : The files in this example are rather short, but imagine a case like this one:
      65             : \plumedfile
      66             : INCLUDE FILE=groups.dat
      67             : c: COORDINATION GROUPA=groupa GROUPB=groupb R_0=0.5
      68             : METAD ARG=c HEIGHT=0.2 PACE=100 SIGMA=0.2 BIASFACTOR=5
      69             : \endplumedfile
      70             : Here `groups.dat` could be huge file containing group definitions such as
      71             : \plumedfile
      72             : #SETTINGS FILENAME=groups.dat
      73             : # this is groups.dat
      74             : groupa: GROUP ...
      75             :   ATOMS={
      76             :     10
      77             :     50
      78             :     60
      79             : ## imagine a long list here
      80             :     70
      81             :     80
      82             :     120
      83             :   }
      84             : ...
      85             : groupb: GROUP ...
      86             :   ATOMS={
      87             :     11
      88             :     51
      89             :     61
      90             : ## imagine a long list here
      91             :     71
      92             :     81
      93             :     121
      94             :   }
      95             : ...
      96             : \endplumedfile
      97             : So, included files are the best place where one can store long definitions.
      98             : 
      99             : Another case where INCLUDE is very useful is when running multi-replica simulations.
     100             : Here different replicas might have different input files, but perhaps a large part of the
     101             : input is shared. This part can be put in a common included file. For instance you could have
     102             : `common.dat`:
     103             : \plumedfile
     104             : #SETTINGS FILENAME=common.dat
     105             : # this is common.dat
     106             : t: TORSION ATOMS=1,2,3,4
     107             : \endplumedfile
     108             : Then `plumed.0.dat`:
     109             : \plumedfile
     110             : # this is plumed.0.dat
     111             : INCLUDE FILE=common.dat
     112             : RESTRAINT ARG=t AT=1.0 KAPPA=10
     113             : \endplumedfile
     114             : And `plumed.1.dat`:
     115             : \plumedfile
     116             : # this is plumed.1.dat
     117             : INCLUDE FILE=common.dat
     118             : RESTRAINT ARG=t AT=1.2 KAPPA=10
     119             : \endplumedfile
     120             : 
     121             : \warning
     122             : Remember that when using multi replica simulations whenever plumed tried to open
     123             : a file for reading it looks for a file with the replica suffix first.
     124             : This is true also for files opened by INCLUDE!
     125             : 
     126             : As an example, the same result of the inputs above could have been obtained using
     127             : the following `plumed.dat` file:
     128             : \plumedfile
     129             : #SETTINGS NREPLICAS=2
     130             : t: TORSION ATOMS=1,2,3,4
     131             : INCLUDE FILE=other.inc
     132             : \endplumedfile
     133             : Then `other.0.inc`:
     134             : \plumedfile
     135             : #SETTINGS FILENAME=other.0.inc
     136             : # this is other.0.inc
     137             : RESTRAINT ARG=t AT=1.0 KAPPA=10
     138             : \endplumedfile
     139             : And `other.1.inc`:
     140             : \plumedfile
     141             : #SETTINGS FILENAME=other.1.inc
     142             : # this is other.1.inc
     143             : RESTRAINT ARG=t AT=1.2 KAPPA=10
     144             : \endplumedfile
     145             : 
     146             : 
     147             : 
     148             : 
     149             : 
     150             : */
     151             : //+ENDPLUMEDOC
     152             : 
     153          28 : class Include :
     154             :   public ActionAnyorder
     155             : {
     156             : public:
     157             :   static void registerKeywords( Keywords& keys );
     158             :   explicit Include(const ActionOptions&ao);
     159           0 :   void calculate() override {}
     160           0 :   void apply() override {}
     161             : };
     162             : 
     163        7860 : PLUMED_REGISTER_ACTION(Include,"INCLUDE")
     164             : 
     165          15 : void Include::registerKeywords( Keywords& keys ) {
     166          15 :   Action::registerKeywords(keys);
     167          60 :   keys.add("compulsory","FILE","file to be included");
     168          15 : }
     169             : 
     170          14 : Include::Include(const ActionOptions&ao):
     171             :   Action(ao),
     172          14 :   ActionAnyorder(ao)
     173             : {
     174             :   std::string f;
     175          28 :   parse("FILE",f);
     176          14 :   checkRead();
     177          28 :   plumed.readInputFile(f);
     178          14 : }
     179             : 
     180             : }
     181        5874 : }
     182             :