Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2020 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             : #ifdef __PLUMED_HAS_OPENACC
      23             : #define __PLUMED_USE_OPENACC 1
      24             : #endif //__PLUMED_HAS_OPENACC
      25             : 
      26             : #include "MatrixTimesVectorBase.h"
      27             : #include "core/ActionRegister.h"
      28             : #include "core/ActionShortcut.h"
      29             : #include "core/ActionWithArguments.h"
      30             : #include "core/PlumedMain.h"
      31             : #include "core/ActionSet.h"
      32             : 
      33             : //+PLUMEDOC MCOLVAR MATRIX_VECTOR_PRODUCT
      34             : /*
      35             : Calculate the product of the matrix and the vector
      36             : 
      37             : Thiis action allows you to [multiply](https://en.wikipedia.org/wiki/Matrix_multiplication) a matrix and a vector together.
      38             : This action is primarily used to calculate coordination numbers and symmetry functions, which is what is done by the example below:
      39             : 
      40             : ```plumed
      41             : c1: CONTACT_MATRIX GROUP=1-7 SWITCH={RATIONAL R_0=2.6 NN=6 MM=12}
      42             : ones: ONES SIZE=7
      43             : cc: MATRIX_VECTOR_PRODUCT ARG=c1,ones
      44             : PRINT ARG=cc FILE=colvar
      45             : ```
      46             : 
      47             : Notice that you can use this action to multiply multiple matrices by a single vector as shown below:
      48             : 
      49             : ```plumed
      50             : c1: CONTACT_MATRIX COMPONENTS GROUP=1-7 SWITCH={RATIONAL R_0=2.6 NN=6 MM=12 D_MAX=10.0}
      51             : ones: ONES SIZE=7
      52             : cc: MATRIX_VECTOR_PRODUCT ARG=c1.x,c1.y,c1.z,ones
      53             : PRINT ARG=cc.x,cc.y,cc.z FILE=colvar
      54             : ```
      55             : 
      56             : Notice that if you use this options all the input matrices must have the same sparsity pattern.  This feature
      57             : was implemented in order to making caluclating Steinhardt parameters such as [Q6](Q6.md) straightforward.
      58             : 
      59             : You can also multiply a single matrix by multiple vectors:
      60             : 
      61             : ```plumed
      62             : c1: CONTACT_MATRIX GROUP=1-7 SWITCH={RATIONAL R_0=2.6 NN=6 MM=12 D_MAX=10.0}
      63             : ones: ONES SIZE=7
      64             : twos: CONSTANT VALUES=1,2,3,4,5,6,7
      65             : cc: MATRIX_VECTOR_PRODUCT ARG=c1,ones,twos
      66             : PRINT ARG=cc.ones,cc.twos FILE=colvar
      67             : ```
      68             : 
      69             : This feature was implemented to make calculating local averages of the Steinhard parameters straightforward.
      70             : 
      71             : */
      72             : //+ENDPLUMEDOC
      73             : 
      74             : namespace PLMD {
      75             : namespace matrixtools {
      76             : 
      77             : class MatrixTimesVector : public ActionShortcut {
      78             : public:
      79             :   static void registerKeywords( Keywords& keys );
      80             :   explicit MatrixTimesVector(const ActionOptions&ao);
      81             : };
      82             : 
      83             : PLUMED_REGISTER_ACTION(MatrixTimesVector,"MATRIX_VECTOR_PRODUCT")
      84             : 
      85         646 : void MatrixTimesVector::registerKeywords( Keywords& keys ) {
      86         646 :   ActionShortcut::registerKeywords(keys);
      87         646 :   MatrixTimesVectorBase<Vector>::registerLocalKeywords( keys );
      88         646 :   keys.addActionNameSuffix("_ROWSUMS");
      89         646 :   keys.addActionNameSuffix("_PROPER");
      90         646 : }
      91             : 
      92         365 : MatrixTimesVector::MatrixTimesVector( const ActionOptions& ao):
      93             :   Action(ao),
      94         365 :   ActionShortcut(ao) {
      95             :   std::vector<std::string> args;
      96         730 :   parseVector("ARG",args);
      97             :   std::vector<Value*> myargs;
      98             :   ActionWithArguments::interpretArgumentList( args, plumed.getActionSet(), this, myargs );
      99         365 :   std::string usegpustr="";
     100             :   {
     101             :     bool usegpu;
     102         365 :     parseFlag("USEGPU",usegpu);
     103         365 :     if( usegpu ) {
     104             :       usegpustr = " USEGPU";
     105             :     }
     106             :   }
     107             :   unsigned nvectors=0, nmatrices=0;
     108        1917 :   for(unsigned i=0; i<myargs.size(); ++i) {
     109        1552 :     if( myargs[i]->hasDerivatives() ) {
     110           0 :       error("arguments should be vectors or matrices");
     111             :     }
     112        1552 :     if( myargs[i]->getRank()<=1 ) {
     113         550 :       nvectors++;
     114             :     }
     115        1552 :     if( myargs[i]->getRank()==2 ) {
     116        1002 :       nmatrices++;
     117             :     }
     118             :   }
     119         365 :   std::string argstr = args[0];
     120         915 :   for(unsigned i=1; i<args.size(); ++i) {
     121        1100 :     argstr += "," + args[i];
     122             :   }
     123             : 
     124             :   bool sumrows=false;
     125         365 :   if( nvectors==1 ) {
     126         356 :     unsigned n = myargs.size()-1;
     127        1349 :     for(unsigned i=0; i<n; ++i) {
     128         993 :       if( myargs[i]->getRank()!=2 || myargs[i]->hasDerivatives() ) {
     129           0 :         error("all arguments other than last argument should be matrices");
     130             :       }
     131         993 :       if( myargs[n]->getRank()==0 ) {
     132           1 :         if( myargs[i]->getShape()[1]!=1 ) {
     133           0 :           error("number of columns in input matrix does not equal number of elements in vector");
     134             :         }
     135         992 :       } else if( myargs[i]->getShape()[1]!=myargs[n]->getShape()[0] ) {
     136             :         std::string str_nmat, str_nvec;
     137           0 :         Tools::convert( myargs[i]->getShape()[1], str_nmat);
     138           0 :         Tools::convert( myargs[n]->getShape()[0], str_nvec );
     139           0 :         error("number of columns in input matrix is " + str_nmat + " which does not equal number of elements in vector, which is " + str_nvec);
     140             :       }
     141             :     }
     142         356 :     if( myargs[n]->getRank()>0 ) {
     143         355 :       if( myargs[n]->getRank()!=1 || myargs[n]->hasDerivatives() ) {
     144           0 :         error("last argument to this action should be a vector");
     145             :       }
     146             :     }
     147         356 :     if( (myargs[n]->getPntrToAction())->getName()=="CONSTANT" ) {
     148             :       sumrows=true;
     149         317 :       if( myargs[n]->getRank()==0 ) {
     150           1 :         if( fabs( myargs[n]->get() - 1.0 )>epsilon ) {
     151             :           sumrows = false;
     152             :         }
     153             :       } else {
     154      202377 :         for(unsigned i=0; i<myargs[n]->getShape()[0]; ++i) {
     155      202069 :           if( fabs( myargs[n]->get(i) - 1.0 )>epsilon ) {
     156             :             sumrows=false;
     157             :             break;
     158             :           }
     159             :         }
     160             :       }
     161             :     }
     162         316 :     if( sumrows ) {
     163         927 :       readInputLine( getShortcutLabel() + ": MATRIX_VECTOR_PRODUCT_ROWSUMS ARG="
     164        1236 :                      + argstr + " " + convertInputLineToString() + usegpustr );
     165             :     } else {
     166         141 :       readInputLine( getShortcutLabel() + ": MATRIX_VECTOR_PRODUCT_PROPER ARG="
     167         188 :                      + argstr + " " + convertInputLineToString() + usegpustr  );
     168             :     }
     169           9 :   } else if( nmatrices==1 ) {
     170           9 :     if( myargs[0]->getRank()!=2 || myargs[0]->hasDerivatives() ) {
     171           0 :       error("first argument to this action should be a matrix");
     172             :     }
     173         203 :     for(unsigned i=1; i<myargs.size(); ++i) {
     174         194 :       if( myargs[i]->getRank()>1 || myargs[i]->hasDerivatives() ) {
     175           0 :         error("all arguments other than first argument should be vectors");
     176             :       }
     177         194 :       if( myargs[i]->getRank()==0 ) {
     178           0 :         if( myargs[0]->getShape()[1]!=1 ) {
     179           0 :           error("number of columns in input matrix does not equal number of elements in vector");
     180             :         }
     181         194 :       } else if( myargs[0]->getShape()[1]!=myargs[i]->getShape()[0] ) {
     182           0 :         error("number of columns in input matrix does not equal number of elements in vector");
     183             :       }
     184             :     }
     185          27 :     readInputLine( getShortcutLabel() + ": MATRIX_VECTOR_PRODUCT_PROPER ARG="
     186          36 :                    + argstr + " " + convertInputLineToString()  + usegpustr );
     187             :   } else {
     188           0 :     error("You should either have one vector or one matrix in input");
     189             :   }
     190         365 : }
     191             : 
     192             : }
     193             : }