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1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 2 : Copyright (c) 2012-2023 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/ActionWithValue.h" 24 : #include "core/ActionWithArguments.h" 25 : #include "core/ActionRegister.h" 26 : #include "tools/File.h" 27 : 28 : namespace PLMD { 29 : namespace generic { 30 : 31 : //+PLUMEDOC PRINTANALYSIS DUMPPROJECTIONS 32 : /* 33 : Dump the derivatives with respect to the input parameters for one or more objects (generally CVs, functions or biases). 34 : 35 : \par Examples 36 : 37 : Compute the distance between two groups and write on a file the 38 : derivatives of this distance with respect to all the atoms of the two groups 39 : 40 : \plumedfile 41 : x1: CENTER ATOMS=1-10 42 : x2: CENTER ATOMS=11-20 43 : d: DISTANCE ATOMS=x1,x2 44 : DUMPPROJECTIONS ARG=d FILE=proj STRIDE=20 45 : \endplumedfile 46 : 47 : */ 48 : //+ENDPLUMEDOC 49 : 50 : class DumpProjections : 51 : public ActionPilot, 52 : public ActionWithArguments 53 : { 54 : std::string file; 55 : std::string fmt; 56 : OFile of; 57 : public: 58 3 : void calculate() override {} 59 : explicit DumpProjections(const ActionOptions&); 60 : static void registerKeywords(Keywords& keys); 61 3 : void apply() override {} 62 : void update() override; 63 3 : bool checkNeedsGradients()const override {return true;} 64 : ~DumpProjections(); 65 : }; 66 : 67 : PLUMED_REGISTER_ACTION(DumpProjections,"DUMPPROJECTIONS") 68 : 69 3 : void DumpProjections::registerKeywords(Keywords& keys) { 70 3 : Action::registerKeywords(keys); 71 3 : ActionPilot::registerKeywords(keys); 72 3 : ActionWithArguments::registerKeywords(keys); 73 6 : keys.addInputKeyword("compulsory","ARG","scalar","the labels of the values whose gradients should be outpu"); 74 6 : keys.add("compulsory","STRIDE","1","the frequency with which the derivatives should be output"); 75 6 : keys.add("compulsory","FILE","the name of the file on which to output the derivatives"); 76 6 : keys.add("compulsory","FMT","%15.10f","the format with which the derivatives should be output"); 77 3 : keys.use("RESTART"); 78 3 : keys.use("UPDATE_FROM"); 79 3 : keys.use("UPDATE_UNTIL"); 80 3 : } 81 : 82 1 : DumpProjections::DumpProjections(const ActionOptions&ao): 83 : Action(ao), 84 : ActionPilot(ao), 85 : ActionWithArguments(ao), 86 1 : fmt("%15.10f") 87 : { 88 2 : parse("FILE",file); 89 1 : if( file.length()==0 ) error("filename not specified"); 90 1 : parse("FMT",fmt); 91 1 : fmt=" "+fmt; 92 1 : of.open(file); 93 1 : log.printf(" on file %s\n",file.c_str()); 94 1 : log.printf(" with format %s\n",fmt.c_str()); 95 1 : checkRead(); 96 : 97 3 : for(unsigned i=0; i<getNumberOfArguments(); ++i) { 98 2 : (getPntrToArgument(i)->getPntrToAction())->turnOnDerivatives(); 99 : } 100 1 : } 101 : 102 : 103 3 : void DumpProjections::update() { 104 6 : of.fmtField(" %f").printField("time",getTime()); 105 9 : for(unsigned i=0; i<getNumberOfArguments(); i++) { 106 18 : for(unsigned j=0; j<getNumberOfArguments(); j++) { 107 12 : of.fmtField(fmt); 108 24 : of.printField(getPntrToArgument(i)->getName()+"-"+getPntrToArgument(j)->getName(),getProjection(i,j)); 109 : } 110 : } 111 3 : of.printField(); 112 3 : } 113 : 114 2 : DumpProjections::~DumpProjections() { 115 2 : } 116 : 117 : } 118 : 119 : 120 : }