Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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 "Units.h"
      23             : #include "Tools.h"
      24             : 
      25             : namespace PLMD {
      26             : 
      27     1616501 : Units::Units():
      28     1616501 :   energy(1.0),
      29     1616501 :   energyString("kj/mol"),
      30     1616501 :   length(1.0),
      31     1616501 :   lengthString("nm"),
      32     1616501 :   time(1.0),
      33     1616501 :   timeString("ps"),
      34     1616501 :   charge(1.0),
      35     1616501 :   chargeString("e"),
      36     1616501 :   mass(1.0),
      37     1616501 :   massString("amu")
      38             : {
      39     1616501 : }
      40             : 
      41          35 : void Units::setEnergy(const std::string &s) {
      42          35 :   energyString=s;
      43          35 :   if(s=="kj/mol") {
      44          21 :     energy=1.0;
      45          14 :   } else if(s=="kcal/mol") {
      46          11 :     energy=4.184;
      47           3 :   } else if(s=="j/mol") {
      48           0 :     energy=0.001;
      49           3 :   } else if(s=="eV") {
      50           0 :     energy=96.48530749925792;
      51           3 :   } else if(s =="Ha") {
      52           1 :     energy=2625.499638;
      53             :   } else {
      54           2 :     energy=-1.0;
      55             :     energyString="";
      56           2 :     if(!Tools::convertNoexcept(s,energy)) {
      57           0 :       plumed_merror("problem with setting the energy unit, either use give an numerical value or use one of the defined units: kj/mol, kcal/mol, j/mol, eV, Ha (case sensitive)");
      58             :     }
      59           2 :     plumed_massert(energy>0.0,"energy unit should be positive");
      60             :   }
      61          35 : }
      62             : 
      63          64 : void Units::setLength(const std::string &s) {
      64          64 :   lengthString=s;
      65          64 :   if(s=="nm") {
      66           2 :     length=1.0;
      67          62 :   } else if(s=="A") {
      68          53 :     length=0.1;
      69           9 :   } else if(s=="um") {
      70           0 :     length=1000.0;
      71           9 :   } else if(s=="Bohr") {
      72           2 :     length=0.052917721067;
      73             :   } else {
      74           7 :     length=-1.0;
      75             :     lengthString="";
      76           7 :     if(!Tools::convertNoexcept(s,length)) {
      77           0 :       plumed_merror("problem with setting the length unit, either use a numerical value or use one of the defined units: nm, A, um, Bohr (case sensitive)");
      78             :     }
      79           7 :     plumed_massert(length>0.0,"length unit should be positive");
      80             :   }
      81          64 : }
      82             : 
      83          13 : void Units::setTime(const std::string &s) {
      84          13 :   timeString=s;
      85          13 :   if(s=="ps") {
      86           8 :     time=1.0;
      87           5 :   } else if(s=="ns") {
      88           0 :     time=1000.0;
      89           5 :   } else if(s=="fs") {
      90           2 :     time=0.001;
      91           3 :   } else if(s=="atomic") {
      92           1 :     time=2.418884326509e-5;
      93             :   } else {
      94           2 :     time=-1.0;
      95             :     timeString="";
      96           2 :     if(!Tools::convertNoexcept(s,time)) {
      97           0 :       plumed_merror("problem with setting the time unit, either use a numerical value or use one of the defined units: ps, fs, atomic (case sensitive)");
      98             :     }
      99           2 :     plumed_massert(time>0.0,"time unit should be positive");
     100             :   }
     101          13 : }
     102             : 
     103           4 : void Units::setCharge(const std::string &s) {
     104           4 :   chargeString=s;
     105           4 :   if(s=="e") {
     106           1 :     charge=1.0;
     107             :   } else {
     108           3 :     charge=-1.0;
     109             :     chargeString="";
     110           3 :     if(!Tools::convertNoexcept(s,charge)) {
     111           0 :       plumed_merror("problem with setting the charge unit, either use a numerical value or use one of the defined units: e (case sensitive)");
     112             :     }
     113           3 :     plumed_massert(charge>0.0,"charge unit should be positive");
     114             :   }
     115           4 : }
     116             : 
     117           3 : void Units::setMass(const std::string &s) {
     118           3 :   massString=s;
     119           3 :   if(s=="amu") {
     120           1 :     mass=1.0;
     121             :   } else {
     122           2 :     mass=-1.0;
     123             :     massString="";
     124           2 :     if(!Tools::convertNoexcept(s,mass)) {
     125           0 :       plumed_merror("problem with setting the mass unit, either use a numerical value or use one of the defined units: amu (case sensitive)");
     126             :     }
     127           2 :     plumed_massert(mass>0.0,"mass unit should be positive");
     128             :   }
     129           3 : }
     130             : 
     131          45 : void Units::setEnergy(const double s) {
     132          45 :   energyString="";
     133          45 :   energy=s;
     134          45 : }
     135             : 
     136         956 : void Units::setLength(const double s) {
     137         956 :   lengthString="";
     138         956 :   length=s;
     139         956 : }
     140             : 
     141           6 : void Units::setTime(const double s) {
     142           6 :   timeString="";
     143           6 :   time=s;
     144           6 : }
     145             : 
     146         956 : void Units::setCharge(const double s) {
     147         956 :   chargeString="";
     148         956 :   charge=s;
     149         956 : }
     150             : 
     151         956 : void Units::setMass(const double s) {
     152         956 :   massString="";
     153         956 :   mass=s;
     154         956 : }
     155             : 
     156             : 
     157             : 
     158             : }