Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2023 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/ActionAtomistic.h"
      23             : #include "core/ActionPilot.h"
      24             : #include "core/ActionRegister.h"
      25             : #include "tools/File.h"
      26             : #include "core/PlumedMain.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace generic {
      30             : 
      31             : //+PLUMEDOC PRINTANALYSIS DUMPMASSCHARGE
      32             : /*
      33             : Dump masses and charges on a selected file.
      34             : 
      35             : This command dumps a file that contains charges and masses of the atoms.  The following
      36             : example shows how it is used:
      37             : 
      38             : ```plumed
      39             : c1: COM ATOMS=1-10
      40             : c2: COM ATOMS=11-20
      41             : DUMPATOMS ATOMS=c1,c2 FILE=coms.xyz STRIDE=100
      42             : 
      43             : DUMPMASSCHARGE FILE=mcfile
      44             : ```
      45             : 
      46             : The DUMPMASSCHARGE command only outputs the masses and charges once in the simulation (during the first step).
      47             : 
      48             : Output the masses and charges in this way is useful if you want to do some postprocessing that relies
      49             : on knowing the masses and charges of atoms.  To use the mcfile tht is output by the command above you would
      50             : use the following driver command to read in the charges and masses from the mcfile.
      51             : 
      52             : \verbatim
      53             : plumed driver --mc mcfile --plumed plumed.dat --ixyz traj.xyz
      54             : \endverbatim
      55             : 
      56             : DUMPMASSCHARGE outputs the masses of all the atoms by default.  However, if you want to write the masses and charges
      57             : for a particular subset of the atoms you can use the `ATOMS` keyword as illustrated in the example input below:
      58             : 
      59             : ```plumed
      60             : solute_ions: GROUP ATOMS=1-121,200-2012
      61             : DUMPATOMS FILE=traj.gro ATOMS=solute_ions STRIDE=100
      62             : DUMPMASSCHARGE FILE=mcfile ATOMS=solute_ions
      63             : ```
      64             : 
      65             : */
      66             : //+ENDPLUMEDOC
      67             : 
      68             : class DumpMassCharge:
      69             :   public ActionAtomistic,
      70             :   public ActionPilot {
      71             :   std::string file;
      72             :   bool first;
      73             :   bool second;
      74             :   bool print_masses;
      75             :   bool print_charges;
      76             : public:
      77             :   explicit DumpMassCharge(const ActionOptions&);
      78             :   ~DumpMassCharge();
      79             :   static void registerKeywords( Keywords& keys );
      80           0 :   bool actionHasForces() override {
      81           0 :     return false;
      82             :   }
      83             :   void prepare() override;
      84          94 :   void calculate() override {}
      85          94 :   void apply() override {}
      86             :   void update() override;
      87             : };
      88             : 
      89             : PLUMED_REGISTER_ACTION(DumpMassCharge,"DUMPMASSCHARGE")
      90             : 
      91          16 : void DumpMassCharge::registerKeywords( Keywords& keys ) {
      92          16 :   Action::registerKeywords( keys );
      93          16 :   ActionPilot::registerKeywords( keys );
      94          16 :   ActionAtomistic::registerKeywords( keys );
      95          16 :   keys.add("compulsory","STRIDE","1","the frequency with which the atoms should be output");
      96          16 :   keys.add("atoms", "ATOMS", "the atom indices whose charges and masses you would like to print out");
      97          16 :   keys.add("compulsory", "FILE", "file on which to output charges and masses.");
      98          16 :   keys.addFlag("ONLY_MASSES",false,"Only output masses to file");
      99          16 :   keys.addFlag("ONLY_CHARGES",false,"Only output charges to file");
     100          16 : }
     101             : 
     102          14 : DumpMassCharge::DumpMassCharge(const ActionOptions&ao):
     103             :   Action(ao),
     104             :   ActionAtomistic(ao),
     105             :   ActionPilot(ao),
     106          14 :   first(true),
     107          14 :   second(true),
     108          14 :   print_masses(true),
     109          14 :   print_charges(true) {
     110             :   std::vector<AtomNumber> atoms;
     111          28 :   parse("FILE",file);
     112          14 :   if(file.length()==0) {
     113           0 :     error("name of output file was not specified");
     114             :   }
     115          14 :   log.printf("  output written to file %s\n",file.c_str());
     116             : 
     117          28 :   parseAtomList("ATOMS",atoms);
     118             : 
     119          14 :   if(atoms.size()==0) {
     120          10 :     std::vector<std::string> strvec(1);
     121             :     strvec[0]="@mdatoms";
     122          10 :     interpretAtomList( strvec,atoms );
     123          10 :   }
     124             : 
     125          14 :   bool only_masses = false;
     126          14 :   parseFlag("ONLY_MASSES",only_masses);
     127          14 :   if(only_masses) {
     128           1 :     print_charges = false;
     129           1 :     log.printf("  only masses will be written to file\n");
     130             :   }
     131             : 
     132          14 :   bool only_charges = false;
     133          14 :   parseFlag("ONLY_CHARGES",only_charges);
     134          14 :   if(only_charges) {
     135           1 :     print_masses = false;
     136           1 :     log.printf("  only charges will be written to file\n");
     137             :   }
     138             : 
     139             : 
     140          14 :   checkRead();
     141             : 
     142          14 :   log.printf("  printing the following atoms:" );
     143        1224 :   for(unsigned i=0; i<atoms.size(); ++i) {
     144        1210 :     log.printf(" %d",atoms[i].serial() );
     145             :   }
     146          14 :   log.printf("\n");
     147          14 :   requestAtoms(atoms);
     148             : 
     149          14 :   if(only_masses && only_charges) {
     150           0 :     plumed_merror("using both ONLY_MASSES and ONLY_CHARGES doesn't make sense");
     151             :   }
     152             : 
     153          14 : }
     154             : 
     155          94 : void DumpMassCharge::prepare() {
     156          94 :   if(!first && second) {
     157          14 :     requestAtoms(std::vector<AtomNumber>());
     158          14 :     second=false;
     159             :   }
     160          94 : }
     161             : 
     162          94 : void DumpMassCharge::update() {
     163          94 :   if(!first) {
     164          80 :     return;
     165             :   }
     166          14 :   first=false;
     167             : 
     168          14 :   OFile of;
     169          14 :   of.link(*this);
     170          14 :   of.open(file);
     171             : 
     172        1224 :   for(unsigned i=0; i<getNumberOfAtoms(); i++) {
     173        1210 :     int ii=getAbsoluteIndex(i).index();
     174        1210 :     of.printField("index",ii);
     175        1210 :     if(print_masses) {
     176        2204 :       of.printField("mass",getMass(i));
     177             :     }
     178        1210 :     if(print_charges) {
     179        2204 :       of.printField("charge",getCharge(i));
     180             :     }
     181        1210 :     of.printField();
     182             :   }
     183          14 : }
     184             : 
     185          28 : DumpMassCharge::~DumpMassCharge() {
     186          28 : }
     187             : 
     188             : 
     189             : }
     190             : }