Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2020 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             : #include "Units.h"
      23             : #include "Tools.h"
      24             : 
      25             : using namespace std;
      26             : 
      27             : namespace PLMD {
      28             : 
      29        5755 : Units::Units():
      30             :   energy(1.0),
      31             :   energyString("kj/mol"),
      32             :   length(1.0),
      33             :   lengthString("nm"),
      34             :   time(1.0),
      35             :   timeString("ps"),
      36             :   charge(1.0),
      37             :   chargeString("e"),
      38             :   mass(1.0),
      39        5755 :   massString("amu")
      40             : {
      41        5755 : }
      42             : 
      43           7 : void Units::setEnergy(const std::string &s) {
      44           7 :   energyString=s;
      45           7 :   if(s=="kj/mol") {
      46           4 :     energy=1.0;
      47           3 :   } else if(s=="kcal/mol") {
      48           0 :     energy=4.184;
      49           3 :   } else if(s=="j/mol") {
      50           0 :     energy=0.001;
      51           3 :   } else if(s=="eV") {
      52           0 :     energy=96.48530749925792;
      53           3 :   } else if(s =="Ha") {
      54           1 :     energy=2625.499638;
      55             :   } else {
      56           2 :     energy=-1.0;
      57             :     energyString="";
      58           2 :     if(!Tools::convert(s,energy)) {
      59           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 senstive)");
      60             :     }
      61           2 :     plumed_massert(energy>0.0,"energy unit should be positive");
      62             :   }
      63           7 : }
      64             : 
      65          29 : void Units::setLength(const std::string &s) {
      66          29 :   lengthString=s;
      67          29 :   if(s=="nm") {
      68           2 :     length=1.0;
      69          27 :   } else if(s=="A") {
      70          20 :     length=0.1;
      71           7 :   } else if(s=="um") {
      72           0 :     length=1000.0;
      73           7 :   } else if(s=="Bohr") {
      74           1 :     length=0.052917721067;
      75             :   } else {
      76           6 :     length=-1.0;
      77             :     lengthString="";
      78           6 :     if(!Tools::convert(s,length)) {
      79           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)");
      80             :     }
      81           6 :     plumed_massert(length>0.0,"length unit should be positive");
      82             :   }
      83          29 : }
      84             : 
      85           3 : void Units::setTime(const std::string &s) {
      86           3 :   timeString=s;
      87           3 :   if(s=="ps") {
      88           0 :     time=1.0;
      89           3 :   } else if(s=="ns") {
      90           0 :     time=1000.0;
      91           3 :   } else if(s=="fs") {
      92           0 :     time=0.001;
      93           3 :   } else if(s=="atomic") {
      94           1 :     time=2.418884326509e-5;
      95             :   } else {
      96           2 :     time=-1.0;
      97             :     timeString="";
      98           2 :     if(!Tools::convert(s,time)) {
      99           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)");
     100             :     }
     101           2 :     plumed_massert(time>0.0,"time unit should be positive");
     102             :   }
     103           3 : }
     104             : 
     105           4 : void Units::setCharge(const std::string &s) {
     106           4 :   chargeString=s;
     107           4 :   if(s=="e") {
     108           1 :     charge=1.0;
     109             :   } else {
     110           3 :     charge=-1.0;
     111             :     chargeString="";
     112           3 :     if(!Tools::convert(s,charge)) {
     113           0 :       plumed_merror("problem with setting the charge unit, either use a numerical value or use one of the defined units: e (case sensitive)");
     114             :     }
     115           3 :     plumed_massert(charge>0.0,"charge unit should be positive");
     116             :   }
     117           4 : }
     118             : 
     119           3 : void Units::setMass(const std::string &s) {
     120           3 :   massString=s;
     121           3 :   if(s=="amu") {
     122           1 :     mass=1.0;
     123             :   } else {
     124           2 :     mass=-1.0;
     125             :     massString="";
     126           2 :     if(!Tools::convert(s,mass)) {
     127           0 :       plumed_merror("problem with setting the mass unit, either use a numerical value or use one of the defined units: amu (case sensitive)");
     128             :     }
     129           2 :     plumed_massert(mass>0.0,"mass unit should be positive");
     130             :   }
     131           3 : }
     132             : 
     133          43 : void Units::setEnergy(const double s) {
     134          43 :   energyString="";
     135          43 :   energy=s;
     136          43 : }
     137             : 
     138         584 : void Units::setLength(const double s) {
     139         584 :   lengthString="";
     140         584 :   length=s;
     141         584 : }
     142             : 
     143           5 : void Units::setTime(const double s) {
     144           5 :   timeString="";
     145           5 :   time=s;
     146           5 : }
     147             : 
     148         584 : void Units::setCharge(const double s) {
     149         584 :   chargeString="";
     150         584 :   charge=s;
     151         584 : }
     152             : 
     153         584 : void Units::setMass(const double s) {
     154         584 :   massString="";
     155         584 :   mass=s;
     156         584 : }
     157             : 
     158             : 
     159             : 
     160             : }